# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Sato, Hiroshi' 'Matsuda, Ryotaro' 'Mir, Mohammad' 'Kitagawa, Susumu' _publ_contact_author_name 'Matsuda, Ryotaro' _publ_contact_author_email ryotaro.matsuda@kip.jst.go.jp _publ_section_title ; Photochemical cycloaddition on the pore surface of a porous coordination polymer impacts on the sorption behavior ; # Attachment '- 1.cif' data_CID_bpe_OMe _database_code_depnum_ccdc_archive 'CCDC 867153' #TrackingRef '- 1.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C21 H16 N2 O5 Zn' _chemical_formula_moiety 'C21 H16 N2 O5 Zn' _chemical_formula_weight 441.75 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 9.7557(19) _cell_length_b 10.106(3) _cell_length_c 12.894(3) _cell_angle_alpha 89.221(13) _cell_angle_beta 72.476(10) _cell_angle_gamma 71.294(9) _cell_volume 1143.3(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3396 _cell_measurement_theta_min 3.25 _cell_measurement_theta_max 27.47 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 1.283 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 452.00 _exptl_absorpt_coefficient_mu 1.105 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.827 _exptl_absorpt_correction_T_max 0.978 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 9078 _diffrn_reflns_av_R_equivalents 0.0359 _diffrn_reflns_theta_max 27.00 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_max 0.965 _diffrn_measured_fraction_theta_full 0.965 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.039 0.500 0.500 304 46 ' ' _platon_squeeze_details ; ; _reflns_number_total 4826 _reflns_number_gt 4040 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0488 _refine_ls_wR_factor_ref 0.1493 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4823 _refine_ls_number_parameters 262 _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.540 _refine_diff_density_min -0.740 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Zn Zn 0.2839 1.4301 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.11605(4) 0.11386(3) 1.04279(3) 0.01466(14) Uani 1.0 2 d . . . O1 O 0.2323(3) 0.9108(3) 1.06725(17) 0.0170(5) Uani 1.0 2 d . . . O2 O 0.2593(3) 0.1950(3) 1.11078(18) 0.0207(5) Uani 1.0 2 d . . . O3 O 0.0512(3) 0.8457(3) 1.03385(17) 0.0184(5) Uani 1.0 2 d . . . O4 O 0.0772(3) 0.3422(3) 1.05777(19) 0.0231(5) Uani 1.0 2 d . . . O5 O 0.5577(3) 0.4732(3) 1.1892(2) 0.0268(6) Uani 1.0 2 d . . . N1 N 0.2743(3) 0.0884(3) 0.8835(2) 0.0152(5) Uani 1.0 2 d . . . N2 N 0.9486(3) 0.1278(3) 0.1960(2) 0.0170(6) Uani 1.0 2 d . . . C1 C 0.4324(4) 0.5129(4) 1.1545(3) 0.0188(7) Uani 1.0 2 d . . . C2 C 0.2370(4) 0.1479(4) 0.7966(3) 0.0189(7) Uani 1.0 2 d . . . C3 C 0.4218(4) 0.0146(4) 0.8676(3) 0.0212(7) Uani 1.0 2 d . . . C4 C 0.1787(4) 0.5698(3) 1.0811(3) 0.0154(6) Uani 1.0 2 d . . . C5 C 0.6881(4) 0.2107(4) 0.3108(3) 0.0225(7) Uani 1.0 2 d . . . C6 C 0.8026(4) 0.2044(4) 0.2135(3) 0.0205(7) Uani 1.0 2 d . . . C7 C 0.1887(4) 0.3172(4) 1.0916(3) 0.0180(7) Uani 1.0 2 d . . . C8 C 0.5355(4) 0.0023(4) 0.7689(3) 0.0220(7) Uani 1.0 2 d . . . C9 C 0.2472(4) 0.4353(4) 1.1081(3) 0.0171(7) Uani 1.0 2 d . . . C10 C 0.2380(4) 0.6767(3) 1.0915(3) 0.0160(6) Uani 1.0 2 d . . . C11 C 0.1684(4) 0.8212(3) 1.0618(3) 0.0145(6) Uani 1.0 2 d . . . C12 C 0.7230(4) 0.1343(4) 0.3954(3) 0.0203(7) Uani 1.0 2 d . . . C13 C 0.9847(4) 0.0564(4) 0.2786(3) 0.0216(7) Uani 1.0 2 d . . . C14 C 0.4966(4) 0.0670(4) 0.6802(3) 0.0193(7) Uani 1.0 2 d . . . C15 C 0.6014(4) 0.1389(4) 0.4958(3) 0.0223(7) Uani 1.0 2 d . . . C16 C 0.3736(4) 0.4079(4) 1.1441(3) 0.0192(7) Uani 1.0 2 d . . . C17 C 0.3425(4) 0.1390(4) 0.6957(3) 0.0195(7) Uani 1.0 2 d . . . C18 C 0.8772(4) 0.0566(4) 0.3773(3) 0.0201(7) Uani 1.0 2 d . . . C19 C 0.3655(4) 0.6482(3) 1.1284(3) 0.0172(7) Uani 1.0 2 d . . . C20 C 0.6174(4) 0.0608(4) 0.5792(3) 0.0227(7) Uani 1.0 2 d . . . C21 C 0.6240(5) 0.5791(4) 1.2001(4) 0.0321(9) Uani 1.0 2 d . . . H2 H 0.1329 0.1983 0.8057 0.0226 Uiso 1.0 2 calc R . . H3 H 0.4496 -0.0314 0.9266 0.0254 Uiso 1.0 2 calc R . . H4 H 0.0928 0.5886 1.0559 0.0184 Uiso 1.0 2 calc R . . H5 H 0.5859 0.2673 0.3194 0.0270 Uiso 1.0 2 calc R . . H6 H 0.7756 0.2571 0.1568 0.0246 Uiso 1.0 2 calc R . . H8 H 0.6387 -0.0495 0.7616 0.0263 Uiso 1.0 2 calc R . . H13 H 1.0884 0.0036 0.2685 0.0259 Uiso 1.0 2 calc R . . H15 H 0.5026 0.2025 0.5029 0.0267 Uiso 1.0 2 calc R . . H16 H 0.4201 0.3162 1.1616 0.0231 Uiso 1.0 2 calc R . . H17 H 0.3106 0.1816 0.6370 0.0234 Uiso 1.0 2 calc R . . H18 H 0.9079 0.0041 0.4329 0.0241 Uiso 1.0 2 calc R . . H19 H 0.4059 0.7203 1.1355 0.0207 Uiso 1.0 2 calc R . . H20 H 0.7159 -0.0040 0.5717 0.0273 Uiso 1.0 2 calc R . . H21A H 0.5478 0.6567 1.2524 0.0385 Uiso 1.0 2 calc R . . H21B H 0.6575 0.6143 1.1289 0.0385 Uiso 1.0 2 calc R . . H21C H 0.7116 0.5382 1.2264 0.0385 Uiso 1.0 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn1 0.0149(2) 0.0127(2) 0.0170(3) -0.00501(14) -0.00559(15) 0.00330(14) O1 0.0168(11) 0.0120(10) 0.0238(12) -0.0062(9) -0.0073(9) 0.0053(9) O2 0.0246(12) 0.0118(11) 0.0296(13) -0.0074(10) -0.0125(10) 0.0036(9) O3 0.0165(11) 0.0164(11) 0.0247(12) -0.0059(9) -0.0093(10) 0.0046(9) O4 0.0283(13) 0.0164(12) 0.0336(14) -0.0116(10) -0.0181(11) 0.0069(10) O5 0.0280(14) 0.0158(12) 0.0471(16) -0.0080(10) -0.0263(12) 0.0096(11) N1 0.0159(13) 0.0134(12) 0.0158(13) -0.0040(10) -0.0053(11) 0.0036(10) N2 0.0194(14) 0.0141(13) 0.0172(14) -0.0045(11) -0.0068(11) 0.0027(10) C1 0.0184(16) 0.0149(15) 0.0253(17) -0.0026(13) -0.0130(14) 0.0043(13) C2 0.0173(16) 0.0167(15) 0.0251(17) -0.0052(13) -0.0108(14) 0.0045(13) C3 0.0219(17) 0.0189(16) 0.0231(17) -0.0058(13) -0.0087(14) 0.0080(13) C4 0.0156(15) 0.0159(15) 0.0167(15) -0.0063(12) -0.0069(12) 0.0014(12) C5 0.0206(17) 0.0217(17) 0.0211(17) -0.0027(14) -0.0056(14) 0.0066(14) C6 0.0198(17) 0.0183(16) 0.0217(17) -0.0046(13) -0.0064(14) 0.0047(13) C7 0.0184(16) 0.0174(16) 0.0181(16) -0.0059(13) -0.0059(13) 0.0024(12) C8 0.0145(16) 0.0205(16) 0.0278(18) -0.0024(13) -0.0060(14) 0.0037(14) C9 0.0176(16) 0.0159(15) 0.0198(16) -0.0074(13) -0.0069(13) 0.0041(12) C10 0.0160(15) 0.0137(15) 0.0168(15) -0.0032(12) -0.0047(12) 0.0011(12) C11 0.0141(15) 0.0154(15) 0.0114(14) -0.0039(12) -0.0012(12) 0.0012(11) C12 0.0214(17) 0.0180(16) 0.0210(17) -0.0068(13) -0.0057(14) 0.0046(13) C13 0.0173(16) 0.0200(16) 0.0262(18) -0.0019(13) -0.0094(14) 0.0020(13) C14 0.0179(16) 0.0197(16) 0.0203(16) -0.0069(13) -0.0052(13) 0.0038(13) C15 0.0180(16) 0.0214(17) 0.0242(18) -0.0043(13) -0.0047(14) 0.0047(14) C16 0.0228(17) 0.0121(15) 0.0270(18) -0.0066(13) -0.0131(14) 0.0056(13) C17 0.0225(17) 0.0193(16) 0.0200(17) -0.0084(13) -0.0100(14) 0.0090(13) C18 0.0237(17) 0.0213(16) 0.0157(16) -0.0058(14) -0.0085(13) 0.0066(13) C19 0.0226(16) 0.0119(14) 0.0210(16) -0.0078(13) -0.0101(13) 0.0031(12) C20 0.0185(17) 0.0216(17) 0.0250(18) -0.0041(14) -0.0052(14) 0.0031(14) C21 0.031(2) 0.0265(19) 0.056(3) -0.0154(16) -0.0308(19) 0.0154(18) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Zn1 O1 2.074(2) yes . 1_545 Zn1 O2 2.210(3) yes . . Zn1 O3 2.083(3) yes . 2_567 Zn1 O4 2.217(3) yes . . Zn1 N1 2.126(3) yes . . Zn1 N2 2.123(3) yes . 1_456 O1 C11 1.266(5) yes . . O2 C7 1.269(4) yes . . O3 C11 1.250(5) yes . . O4 C7 1.242(5) yes . . O5 C1 1.366(5) yes . . O5 C21 1.444(6) yes . . N1 C2 1.355(5) yes . . N1 C3 1.344(4) yes . . N2 C6 1.335(4) yes . . N2 C13 1.350(5) yes . . C1 C16 1.383(6) yes . . C1 C19 1.399(5) yes . . C2 C17 1.377(5) yes . . C3 C8 1.390(5) yes . . C4 C9 1.401(5) yes . . C4 C10 1.404(6) yes . . C5 C6 1.392(5) yes . . C5 C12 1.391(5) yes . . C7 C9 1.520(6) yes . . C8 C14 1.400(5) yes . . C9 C16 1.391(6) yes . . C10 C11 1.498(5) yes . . C10 C19 1.407(6) yes . . C12 C15 1.458(5) yes . . C12 C18 1.404(5) yes . . C13 C18 1.383(5) yes . . C14 C17 1.397(5) yes . . C14 C20 1.456(5) yes . . C15 C20 1.343(5) yes . . C2 H2 0.950 no . . C3 H3 0.950 no . . C4 H4 0.950 no . . C5 H5 0.950 no . . C6 H6 0.950 no . . C8 H8 0.950 no . . C13 H13 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C19 H19 0.950 no . . C20 H20 0.950 no . . C21 H21A 0.980 no . . C21 H21B 0.980 no . . C21 H21C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O1 Zn1 O2 90.40(10) yes 1_545 . . O1 Zn1 O3 121.24(10) yes 1_545 . 2_567 O1 Zn1 O4 149.99(11) yes 1_545 . . O1 Zn1 N1 89.71(9) yes 1_545 . . O1 Zn1 N2 89.06(9) yes 1_545 . 1_456 O2 Zn1 O3 148.15(9) yes . . 2_567 O2 Zn1 O4 59.62(10) yes . . . O2 Zn1 N1 90.57(11) yes . . . O2 Zn1 N2 94.62(11) yes . . 1_456 O3 Zn1 O4 88.76(10) yes 2_567 . . O3 Zn1 N1 86.32(10) yes 2_567 . . O3 Zn1 N2 89.89(11) yes 2_567 . 1_456 O4 Zn1 N1 91.73(10) yes . . . O4 Zn1 N2 91.93(10) yes . . 1_456 N1 Zn1 N2 174.67(13) yes . . 1_456 Zn1 O1 C11 115.4(2) yes 1_565 . . Zn1 O2 C7 88.6(3) yes . . . Zn1 O3 C11 168.95(19) yes 2_567 . . Zn1 O4 C7 89.0(2) yes . . . C1 O5 C21 117.3(3) yes . . . Zn1 N1 C2 123.85(19) yes . . . Zn1 N1 C3 118.9(3) yes . . . C2 N1 C3 117.2(3) yes . . . Zn1 N2 C6 121.4(3) yes 1_654 . . Zn1 N2 C13 121.3(2) yes 1_654 . . C6 N2 C13 117.3(3) yes . . . O5 C1 C16 115.4(3) yes . . . O5 C1 C19 124.4(4) yes . . . C16 C1 C19 120.2(4) yes . . . N1 C2 C17 123.3(3) yes . . . N1 C3 C8 123.1(4) yes . . . C9 C4 C10 119.4(4) yes . . . C6 C5 C12 120.1(3) yes . . . N2 C6 C5 123.2(4) yes . . . O2 C7 O4 122.5(4) yes . . . O2 C7 C9 117.9(4) yes . . . O4 C7 C9 119.6(3) yes . . . C3 C8 C14 119.4(3) yes . . . C4 C9 C7 119.7(4) yes . . . C4 C9 C16 120.1(4) yes . . . C7 C9 C16 120.1(3) yes . . . C4 C10 C11 120.6(4) yes . . . C4 C10 C19 120.1(3) yes . . . C11 C10 C19 119.3(4) yes . . . O1 C11 O3 124.3(3) yes . . . O1 C11 C10 117.6(3) yes . . . O3 C11 C10 118.1(4) yes . . . C5 C12 C15 119.6(3) yes . . . C5 C12 C18 116.3(3) yes . . . C15 C12 C18 124.0(3) yes . . . N2 C13 C18 122.9(3) yes . . . C8 C14 C17 117.4(3) yes . . . C8 C14 C20 119.0(3) yes . . . C17 C14 C20 123.6(4) yes . . . C12 C15 C20 125.5(3) yes . . . C1 C16 C9 120.6(3) yes . . . C2 C17 C14 119.6(4) yes . . . C12 C18 C13 120.1(4) yes . . . C1 C19 C10 119.5(4) yes . . . C14 C20 C15 125.5(3) yes . . . N1 C2 H2 118.366 no . . . C17 C2 H2 118.361 no . . . N1 C3 H3 118.472 no . . . C8 C3 H3 118.468 no . . . C9 C4 H4 120.298 no . . . C10 C4 H4 120.312 no . . . C6 C5 H5 119.930 no . . . C12 C5 H5 119.932 no . . . N2 C6 H6 118.408 no . . . C5 C6 H6 118.415 no . . . C3 C8 H8 120.286 no . . . C14 C8 H8 120.292 no . . . N2 C13 H13 118.536 no . . . C18 C13 H13 118.523 no . . . C12 C15 H15 117.267 no . . . C20 C15 H15 117.266 no . . . C1 C16 H16 119.681 no . . . C9 C16 H16 119.680 no . . . C2 C17 H17 120.181 no . . . C14 C17 H17 120.172 no . . . C12 C18 H18 119.961 no . . . C13 C18 H18 119.959 no . . . C1 C19 H19 120.240 no . . . C10 C19 H19 120.248 no . . . C14 C20 H20 117.262 no . . . C15 C20 H20 117.259 no . . . O5 C21 H21A 109.470 no . . . O5 C21 H21B 109.472 no . . . O5 C21 H21C 109.467 no . . . H21A C21 H21B 109.479 no . . . H21A C21 H21C 109.465 no . . . H21B C21 H21C 109.474 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O1 Zn1 O2 C7 178.20(11) no 1_545 . . . O2 Zn1 O1 C11 164.94(14) no . . 1_545 1_545 O3 Zn1 O1 C11 -18.98(17) no 2_567 . 1_545 1_545 O1 Zn1 O4 C7 6.0(3) no 1_545 . . . O4 Zn1 O1 C11 162.55(13) no . . 1_545 1_545 O1 Zn1 N1 C2 145.9(3) no 1_545 . . . O1 Zn1 N1 C3 -37.3(2) no 1_545 . . . N1 Zn1 O1 C11 -104.49(16) no . . 1_545 1_545 O1 Zn1 N2 C6 -147.7(3) no 1_545 . 1_456 1_456 O1 Zn1 N2 C13 30.4(3) no 1_545 . 1_456 1_456 N2 Zn1 O1 C11 70.33(16) no 1_456 . 1_545 1_545 O3 Zn1 O2 C7 4.6(2) no 2_567 . . . O2 Zn1 O4 C7 3.25(9) no . . . . O4 Zn1 O2 C7 -3.18(9) no . . . . O2 Zn1 N1 C2 -123.7(3) no . . . . O2 Zn1 N1 C3 53.1(2) no . . . . N1 Zn1 O2 C7 88.49(12) no . . . . O2 Zn1 N2 C6 122.0(3) no . . 1_456 1_456 O2 Zn1 N2 C13 -60.0(3) no . . 1_456 1_456 N2 Zn1 O2 C7 -92.71(12) no 1_456 . . . O3 Zn1 O4 C7 -172.67(12) no 2_567 . . . O3 Zn1 N1 C2 24.6(3) no 2_567 . . . O3 Zn1 N1 C3 -158.6(2) no 2_567 . . . O3 Zn1 N2 C6 -26.4(3) no 2_567 . 1_456 1_456 O3 Zn1 N2 C13 151.6(3) no 2_567 . 1_456 1_456 O4 Zn1 N1 C2 -64.1(3) no . . . . O4 Zn1 N1 C3 112.7(2) no . . . . N1 Zn1 O4 C7 -86.39(13) no . . . . O4 Zn1 N2 C6 62.3(3) no . . 1_456 1_456 O4 Zn1 N2 C13 -119.6(3) no . . 1_456 1_456 N2 Zn1 O4 C7 97.48(14) no 1_456 . . . Zn1 O1 C11 O3 6.5(4) no 1_565 . . . Zn1 O1 C11 C10 -173.11(13) no 1_565 . . . Zn1 O2 C7 O4 5.8(3) no . . . . Zn1 O2 C7 C9 -172.38(19) no . . . . Zn1 O4 C7 O2 -5.8(3) no . . . . Zn1 O4 C7 C9 172.4(2) no . . . . C21 O5 C1 C16 179.3(3) no . . . . C21 O5 C1 C19 0.5(4) no . . . . Zn1 N1 C2 C17 175.1(2) no . . . . Zn1 N1 C3 C8 -174.3(3) no . . . . C2 N1 C3 C8 2.7(6) no . . . . C3 N1 C2 C17 -1.7(6) no . . . . Zn1 N2 C6 C5 176.7(3) no 1_654 . . . Zn1 N2 C13 C18 -176.2(3) no 1_654 . . . C6 N2 C13 C18 1.9(6) no . . . . C13 N2 C6 C5 -1.4(6) no . . . . O5 C1 C16 C9 -179.3(3) no . . . . O5 C1 C19 C10 178.9(3) no . . . . C16 C1 C19 C10 0.0(4) no . . . . C19 C1 C16 C9 -0.3(4) no . . . . N1 C2 C17 C14 -0.8(6) no . . . . N1 C3 C8 C14 -1.2(6) no . . . . C9 C4 C10 C11 179.2(3) no . . . . C9 C4 C10 C19 0.3(4) no . . . . C10 C4 C9 C7 -176.9(3) no . . . . C10 C4 C9 C16 -0.6(4) no . . . . C6 C5 C12 C15 -178.4(4) no . . . . C6 C5 C12 C18 1.8(6) no . . . . C12 C5 C6 N2 -0.4(6) no . . . . O2 C7 C9 C4 175.8(3) no . . . . O2 C7 C9 C16 -0.5(4) no . . . . O4 C7 C9 C4 -2.4(4) no . . . . O4 C7 C9 C16 -178.8(3) no . . . . C3 C8 C14 C17 -1.4(6) no . . . . C3 C8 C14 C20 176.3(3) no . . . . C4 C9 C16 C1 0.6(4) no . . . . C7 C9 C16 C1 176.9(3) no . . . . C4 C10 C11 O1 -176.2(3) no . . . . C4 C10 C11 O3 4.2(4) no . . . . C4 C10 C19 C1 -0.0(4) no . . . . C11 C10 C19 C1 -179.0(2) no . . . . C19 C10 C11 O1 2.8(4) no . . . . C19 C10 C11 O3 -176.9(3) no . . . . C5 C12 C15 C20 173.6(4) no . . . . C5 C12 C18 C13 -1.4(6) no . . . . C15 C12 C18 C13 178.8(4) no . . . . C18 C12 C15 C20 -6.6(7) no . . . . N2 C13 C18 C12 -0.5(6) no . . . . C8 C14 C17 C2 2.3(6) no . . . . C8 C14 C20 C15 -166.5(4) no . . . . C17 C14 C20 C15 11.0(7) no . . . . C20 C14 C17 C2 -175.3(4) no . . . . C12 C15 C20 C14 178.9(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Zn1 O3 2.985(3) no . 1_545 O1 C3 3.074(4) no . 1_565 O1 C13 3.048(4) no . 1_466 O1 C19 2.775(4) no . . O2 C3 3.313(4) no . . O2 C3 3.244(4) no . 2_657 O2 C8 3.101(5) no . 2_657 O2 C13 3.558(5) no . 1_456 O2 C16 2.813(5) no . . O3 O3 3.152(3) no . 2_577 O3 N2 3.251(4) no . 1_466 O3 C2 2.980(4) no . 2_567 O3 C4 2.806(4) no . . O3 C6 3.050(4) no . 2_666 O4 O4 3.578(4) no . 2_567 O4 C2 3.561(4) no . . O4 C4 2.831(5) no . . O4 C4 3.384(5) no . 2_567 O4 C6 3.497(5) no . 1_456 O5 C4 3.588(4) no . 2_667 O5 C5 3.168(5) no . 1_556 O5 C6 3.074(4) no . 1_556 N1 C7 3.291(5) no . . N1 C14 2.813(4) no . . N2 C7 3.445(5) no . 1_654 N2 C11 3.293(4) no . 1_644 N2 C12 2.822(4) no . . C1 C4 2.800(6) no . . C2 C8 2.722(5) no . . C2 C21 3.448(6) no . 2_667 C3 C17 2.725(5) no . . C5 C13 2.716(5) no . . C6 C11 3.481(5) no . 2_666 C6 C18 2.714(5) no . . C9 C19 2.797(6) no . . C10 C16 2.789(5) no . . C11 C13 3.333(5) no . 1_466 C12 C17 3.330(6) no . 2_656 C14 C21 3.594(5) no . 2_667 C15 C17 3.017(5) no . . C15 C17 3.560(6) no . 2_656 C16 C19 3.589(4) no . 2_667 C17 C21 3.316(6) no . 2_667 C18 C20 3.027(5) no . . C19 C21 2.821(6) no . . Zn1 H2 3.1335 no . . Zn1 H3 3.0079 no . . Zn1 H4 3.5128 no . 2_567 Zn1 H6 3.0533 no . 1_456 Zn1 H13 3.0687 no . 1_456 O1 H3 2.5642 no . 1_565 O1 H6 3.4034 no . 2_666 O1 H8 3.3631 no . 2_667 O1 H13 2.5713 no . 1_466 O1 H19 2.4713 no . . O2 H3 3.0142 no . . O2 H3 2.6861 no . 2_657 O2 H8 2.4168 no . 2_657 O2 H13 3.2519 no . 1_456 O2 H16 2.5028 no . . O3 H2 2.4404 no . 2_567 O3 H4 2.5240 no . . O3 H6 2.5340 no . 2_666 O4 H2 3.3963 no . . O4 H4 2.5418 no . . O4 H4 2.4660 no . 2_567 O4 H6 3.2191 no . 1_456 O4 H21B 3.1038 no . 2_667 O4 H21C 3.5055 no . 1_455 O5 H5 2.6525 no . 1_556 O5 H6 2.4440 no . 1_556 O5 H16 2.4730 no . . O5 H19 2.6664 no . . N1 H8 3.2504 no . . N1 H17 3.2512 no . . N1 H21B 3.2712 no . 2_667 N2 H5 3.2415 no . . N2 H18 3.2470 no . . C1 H5 3.5089 no . 1_556 C1 H6 3.5214 no . 1_556 C1 H21A 2.6317 no . . C1 H21B 2.6418 no . . C1 H21C 3.2121 no . . C2 H3 3.1623 no . . C2 H4 3.4671 no . 2_567 C2 H21A 3.2455 no . 2_667 C2 H21B 3.1624 no . 2_667 C2 H21C 3.3622 no . 2_667 C3 H2 3.1602 no . . C3 H3 3.2852 no . 2_657 C3 H16 3.1732 no . 2_657 C3 H19 3.5849 no . 2_667 C3 H21B 3.5763 no . 2_667 C4 H2 3.1167 no . 2_567 C4 H6 3.4923 no . 2_666 C4 H16 3.2753 no . . C4 H19 3.2937 no . . C4 H21B 2.9952 no . 2_667 C5 H15 2.6094 no . . C5 H16 3.5852 no . 1_554 C5 H18 3.2426 no . . C5 H21C 3.5254 no . 1_554 C6 H13 3.1493 no . . C6 H21C 3.1940 no . 1_554 C7 H4 2.6812 no . . C7 H8 3.5486 no . 2_657 C7 H16 2.6689 no . . C7 H21B 2.9769 no . 2_667 C8 H13 3.5346 no . 2_756 C8 H16 3.2572 no . 2_657 C8 H17 3.2558 no . . C8 H19 3.3544 no . 2_667 C8 H20 2.6084 no . . C8 H21A 3.3051 no . 2_667 C9 H21B 2.9138 no . 2_667 C10 H2 3.2667 no . 2_567 C10 H6 3.2947 no . 2_666 C11 H2 2.9900 no . 2_567 C11 H3 3.5285 no . 1_565 C11 H4 2.6885 no . . C11 H6 2.7797 no . 2_666 C11 H13 3.0114 no . 1_466 C11 H19 2.6631 no . . C12 H6 3.2592 no . . C12 H13 3.2645 no . . C12 H17 3.3557 no . 2_656 C12 H20 2.6466 no . . C13 H2 3.4410 no . 2_656 C13 H6 3.1509 no . . C13 H8 3.5312 no . 2_756 C14 H2 3.2481 no . . C14 H3 3.2595 no . . C14 H15 2.6450 no . . C14 H21A 2.7936 no . 2_667 C15 H5 2.6243 no . . C15 H17 2.7698 no . . C15 H17 3.4120 no . 2_656 C15 H18 2.7225 no . . C15 H21A 3.5120 no . 2_667 C16 H4 3.2777 no . . C16 H5 3.5015 no . 1_556 C16 H19 3.2693 no . . C17 H8 3.2562 no . . C17 H15 2.7012 no . . C17 H20 3.3305 no . . C17 H21A 2.7829 no . 2_667 C17 H21B 3.3885 no . 2_667 C17 H21C 3.2549 no . 2_667 C18 H2 3.5612 no . 2_656 C18 H5 3.2442 no . . C18 H15 3.3466 no . . C18 H17 3.4972 no . 2_656 C18 H20 2.7082 no . . C19 H4 3.2945 no . . C19 H16 3.2682 no . . C19 H21A 2.7458 no . . C19 H21B 2.7598 no . . C20 H8 2.6249 no . . C20 H15 3.5202 no . 2_656 C20 H17 2.7095 no . . C20 H17 3.4879 no . 2_656 C20 H18 2.7723 no . . C20 H21A 3.2521 no . 2_667 C21 H5 3.5643 no . 1_556 C21 H6 3.0908 no . 1_556 C21 H17 3.5505 no . 2_667 C21 H19 2.5188 no . . H2 H4 2.7148 no . 2_567 H2 H17 2.3060 no . . H2 H21B 3.4705 no . 2_667 H2 H21C 3.4270 no . 2_667 H3 H3 2.5495 no . 2_657 H3 H8 2.3224 no . . H3 H16 2.8399 no . 2_657 H4 H4 3.5048 no . 2_567 H4 H6 3.2631 no . 2_666 H4 H21B 3.0412 no . 2_667 H4 H21C 3.5918 no . 2_667 H5 H6 2.3180 no . . H5 H15 2.4144 no . . H5 H16 2.9050 no . 1_554 H5 H21C 3.4077 no . 1_554 H6 H16 3.3063 no . 1_554 H6 H21B 3.4690 no . 1_554 H6 H21C 2.8032 no . 1_554 H8 H13 2.7606 no . 2_756 H8 H16 3.0241 no . 2_657 H8 H19 3.4442 no . 2_667 H8 H20 2.4204 no . . H13 H18 2.3115 no . . H13 H19 3.4607 no . 1_644 H13 H20 3.2046 no . 2_756 H15 H17 2.1992 no . . H15 H20 2.7839 no . . H15 H21A 3.3117 no . 2_667 H17 H18 3.5562 no . 2_656 H17 H20 3.3719 no . 2_656 H17 H21A 3.0520 no . 2_667 H17 H21C 3.2685 no . 2_667 H18 H18 2.8282 no . 2_756 H18 H20 2.1892 no . . H19 H21A 2.2936 no . . H19 H21B 2.3173 no . . H19 H21C 3.4900 no . . #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment '- 2.cif' data_Photo_CID_bpe_OMe_DMF _database_code_depnum_ccdc_archive 'CCDC 867154' #TrackingRef '- 2.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C24 H23 N3 O6 Zn' _chemical_formula_moiety 'C24 H23 N3 O6 Zn' _chemical_formula_weight 514.84 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 9.3209(11) _cell_length_b 10.2037(16) _cell_length_c 13.366(2) _cell_angle_alpha 83.037(7) _cell_angle_beta 70.710(6) _cell_angle_gamma 72.124(6) _cell_volume 1141.7(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4356 _cell_measurement_theta_min 2.62 _cell_measurement_theta_max 31.15 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.498 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 532.00 _exptl_absorpt_coefficient_mu 1.122 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.686 _exptl_absorpt_correction_T_max 0.945 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 8720 _diffrn_reflns_av_R_equivalents 0.0279 _diffrn_reflns_theta_max 26.50 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_max 0.963 _diffrn_measured_fraction_theta_full 0.963 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4558 _reflns_number_gt 4159 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0610 _refine_ls_wR_factor_ref 0.1737 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4552 _refine_ls_number_parameters 315 _refine_ls_goodness_of_fit_ref 1.448 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 2.270 _refine_diff_density_min -1.320 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Zn Zn 0.2839 1.4301 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.66730(4) 0.12466(3) 0.44561(3) 0.00807(18) Uani 1.0 2 d . . . O2 O 0.6378(3) 0.3450(3) 0.44606(19) 0.0142(5) Uani 1.0 2 d . . . O3 O 0.7878(3) 0.9216(3) 0.42057(18) 0.0116(5) Uani 1.0 2 d . . . O4 O 0.8787(3) 0.2025(3) 0.3914(2) 0.0135(5) Uani 1.0 2 d . . . O5 O 0.5792(3) 0.8429(3) 0.50232(19) 0.0127(5) Uani 1.0 2 d . . . O36 O 1.2449(3) 0.4938(3) 0.2939(3) 0.0194(6) Uani 1.0 2 d . . . O42 O 0.8567(4) 0.7231(4) 0.0154(4) 0.0468(10) Uani 1.0 2 d . . . N9 N 0.6494(4) 0.1432(3) 1.2881(3) 0.0125(6) Uani 1.0 2 d . . . N10 N 0.6661(4) 0.1042(3) 0.6061(3) 0.0104(6) Uani 1.0 2 d . . . N30 N 1.1217(5) 0.6153(4) -0.0254(4) 0.0344(9) Uani 1.0 2 d . . . C8 C 0.5075(4) 0.0973(4) 1.0231(3) 0.0130(7) Uani 1.0 2 d . . . C11 C 0.7572(4) 0.5740(4) 0.4306(3) 0.0103(7) Uani 1.0 2 d . . . C12 C 0.9872(4) 0.6601(4) 0.3707(3) 0.0121(7) Uani 1.0 2 d . . . C13 C 0.4745(4) 0.2192(4) 1.1832(3) 0.0143(7) Uani 1.0 2 d . . . C14 C 0.6377(4) 0.0433(4) 0.8214(3) 0.0118(7) Uani 1.0 2 d . . . C15 C 0.6137(4) -0.0066(4) 0.9344(3) 0.0124(7) Uani 1.0 2 d . . . C16 C 0.5752(4) 0.1230(4) 1.1050(3) 0.0108(7) Uani 1.0 2 d . . . C17 C 0.5358(4) 0.1679(4) 0.6834(3) 0.0106(7) Uani 1.0 2 d . . . C18 C 0.5160(4) 0.2253(4) 1.2723(3) 0.0134(7) Uani 1.0 2 d . . . C19 C 0.7861(4) 0.3224(4) 0.4129(3) 0.0107(7) Uani 1.0 2 d . . . C20 C 1.0173(4) 0.4183(4) 0.3533(3) 0.0123(7) Uani 1.0 2 d . . . C21 C 0.7862(4) 0.0158(4) 0.6352(3) 0.0127(7) Uani 1.0 2 d . . . C22 C 0.8553(4) 0.4418(4) 0.3977(3) 0.0098(7) Uani 1.0 2 d . . . C23 C 0.8240(4) 0.6814(4) 0.4164(3) 0.0102(7) Uani 1.0 2 d . . . C24 C 0.7521(4) 0.0589(4) 1.2103(3) 0.0151(7) Uani 1.0 2 d . . . C25 C 1.0836(4) 0.5280(4) 0.3394(3) 0.0125(7) Uani 1.0 2 d . . . C26 C 0.5161(4) 0.1407(4) 0.7903(3) 0.0114(7) Uani 1.0 2 d . . . C27 C 0.7758(4) -0.0160(4) 0.7414(3) 0.0132(7) Uani 1.0 2 d . . . C28 C 0.7197(4) 0.0460(4) 1.1166(3) 0.0148(7) Uani 1.0 2 d . . . C29 C 0.9813(10) 0.6709(7) 0.0453(7) 0.073(2) Uani 1.0 2 d . . . C31 C 1.3211(4) 0.5960(4) 0.2938(4) 0.0214(8) Uani 1.0 2 d . . . C32 C 1.1514(16) 0.6034(11) -0.1313(6) 0.140(6) Uani 1.0 2 d . . . C33 C 1.2531(10) 0.5536(9) 0.0187(7) 0.087(3) Uani 1.0 2 d . . . C34 C 0.7204(4) 0.8263(4) 0.4499(3) 0.0096(7) Uani 1.0 2 d . . . H6 H 0.7173 -0.0610 0.9464 0.0110 Uiso 1.0 2 calc R . . H7 H 0.4528 0.1882 0.9968 0.0212 Uiso 1.0 2 calc R . . H11 H 0.6461 0.5896 0.4622 0.0123 Uiso 1.0 2 calc R . . H12 H 1.0319 0.7346 0.3611 0.0145 Uiso 1.0 2 calc R . . H13 H 0.3786 0.2797 1.1749 0.0171 Uiso 1.0 2 calc R . . H17 H 0.4531 0.2351 0.6634 0.0127 Uiso 1.0 2 calc R . . H18 H 0.4465 0.2907 1.3246 0.0161 Uiso 1.0 2 calc R . . H20 H 1.0834 0.3283 0.3323 0.0148 Uiso 1.0 2 calc R . . H21 H 0.8813 -0.0265 0.5818 0.0153 Uiso 1.0 2 calc R . . H24 H 0.8510 0.0054 1.2185 0.0181 Uiso 1.0 2 calc R . . H26 H 0.4214 0.1875 0.8419 0.0137 Uiso 1.0 2 calc R . . H27 H 0.8634 -0.0785 0.7592 0.0158 Uiso 1.0 2 calc R . . H28 H 0.7956 -0.0144 1.0627 0.0178 Uiso 1.0 2 calc R . . H31A H 1.2804 0.6777 0.2535 0.0257 Uiso 1.0 2 calc R . . H31B H 1.4357 0.5591 0.2609 0.0257 Uiso 1.0 2 calc R . . H31C H 1.2992 0.6213 0.3669 0.0257 Uiso 1.0 2 calc R . . H32A H 1.1210 0.6950 -0.1635 0.1685 Uiso 1.0 2 calc R . . H32B H 1.0899 0.5469 -0.1421 0.1685 Uiso 1.0 2 calc R . . H32C H 1.2647 0.5596 -0.1644 0.1685 Uiso 1.0 2 calc R . . H33A H 1.3480 0.5784 -0.0268 0.1043 Uiso 1.0 2 calc R . . H33B H 1.2749 0.4532 0.0223 0.1043 Uiso 1.0 2 calc R . . H33C H 1.2241 0.5882 0.0901 0.1043 Uiso 1.0 2 calc R . . H29 H 0.9731 0.6721 0.1180 0.0870 Uiso 1.0 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn1 0.0089(3) 0.0062(3) 0.0089(3) -0.00225(15) -0.00223(16) -0.00020(15) O2 0.0108(12) 0.0115(12) 0.0197(13) -0.0054(9) -0.0015(10) -0.0013(10) O3 0.0112(11) 0.0071(11) 0.0153(12) -0.0027(9) -0.0027(9) 0.0002(9) O4 0.0103(12) 0.0062(11) 0.0230(13) -0.0020(9) -0.0040(10) -0.0006(10) O5 0.0076(11) 0.0101(12) 0.0189(12) -0.0015(9) -0.0026(9) -0.0020(10) O36 0.0083(12) 0.0105(12) 0.0364(16) -0.0030(10) -0.0007(11) -0.0068(11) O42 0.0323(19) 0.0254(18) 0.072(3) 0.0083(14) -0.0165(18) -0.0028(17) N9 0.0143(14) 0.0107(14) 0.0120(14) -0.0024(11) -0.0043(11) -0.0011(11) N10 0.0127(14) 0.0080(13) 0.0106(13) -0.0034(11) -0.0040(11) 0.0013(11) N30 0.033(2) 0.0238(19) 0.044(3) -0.0084(16) -0.0103(18) 0.0042(17) C8 0.0159(17) 0.0121(17) 0.0114(15) -0.0039(13) -0.0049(13) -0.0003(13) C11 0.0093(15) 0.0101(16) 0.0116(15) -0.0019(12) -0.0042(12) -0.0002(12) C12 0.0128(16) 0.0080(16) 0.0165(16) -0.0048(13) -0.0046(13) 0.0014(13) C13 0.0159(17) 0.0121(16) 0.0153(16) -0.0026(14) -0.0066(14) -0.0010(13) C14 0.0150(16) 0.0110(16) 0.0128(16) -0.0060(13) -0.0065(13) -0.0004(13) C15 0.0131(16) 0.0114(16) 0.0112(16) -0.0021(13) -0.0025(13) -0.0014(13) C16 0.0170(17) 0.0084(15) 0.0079(15) -0.0055(13) -0.0037(13) 0.0015(12) C17 0.0108(15) 0.0076(15) 0.0129(16) -0.0023(12) -0.0039(12) 0.0014(12) C18 0.0157(17) 0.0119(16) 0.0129(16) -0.0045(13) -0.0041(13) -0.0006(13) C19 0.0114(16) 0.0105(16) 0.0109(15) -0.0045(13) -0.0032(12) 0.0006(12) C20 0.0101(16) 0.0084(16) 0.0165(16) -0.0021(13) -0.0018(13) -0.0012(13) C21 0.0102(15) 0.0126(16) 0.0145(16) -0.0035(13) -0.0019(12) -0.0020(13) C22 0.0105(15) 0.0087(16) 0.0105(15) -0.0025(13) -0.0034(12) -0.0007(12) C23 0.0116(16) 0.0078(15) 0.0102(15) -0.0008(12) -0.0035(12) -0.0006(12) C24 0.0129(16) 0.0177(17) 0.0136(16) -0.0028(14) -0.0034(13) -0.0023(14) C25 0.0091(16) 0.0111(16) 0.0166(16) -0.0033(13) -0.0016(13) -0.0029(13) C26 0.0114(15) 0.0110(16) 0.0115(15) -0.0030(13) -0.0024(12) -0.0027(12) C27 0.0133(16) 0.0126(16) 0.0145(16) -0.0021(13) -0.0071(13) 0.0007(13) C28 0.0147(16) 0.0173(18) 0.0112(16) -0.0046(14) -0.0010(13) -0.0043(13) C29 0.087(6) 0.036(4) 0.078(5) -0.015(4) -0.005(4) -0.006(4) C31 0.0104(17) 0.0139(17) 0.038(3) -0.0056(14) -0.0019(15) -0.0033(16) C32 0.264(14) 0.120(8) 0.042(4) -0.145(10) 0.034(6) -0.014(5) C33 0.081(6) 0.091(6) 0.116(7) -0.045(5) -0.066(6) 0.053(6) C34 0.0127(16) 0.0089(15) 0.0082(14) -0.0025(12) -0.0048(12) -0.0008(12) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Zn1 O2 2.180(3) yes . . Zn1 O3 2.039(3) yes . 1_545 Zn1 O4 2.218(3) yes . . Zn1 O5 2.099(3) yes . 2_666 Zn1 N9 2.147(4) yes . 1_554 Zn1 N10 2.127(4) yes . . O2 C19 1.259(5) yes . . O3 C34 1.270(5) yes . . O4 C19 1.264(4) yes . . O5 C34 1.239(4) yes . . O36 C25 1.370(4) yes . . O36 C31 1.431(6) yes . . O42 C29 1.292(10) yes . . N9 C18 1.336(5) yes . . N9 C24 1.339(4) yes . . N10 C17 1.347(4) yes . . N10 C21 1.342(5) yes . . N30 C29 1.336(8) yes . . N30 C32 1.363(10) yes . . N30 C33 1.469(11) yes . . C8 C15 1.548(5) yes . . C8 C15 1.596(6) yes . 2_657 C8 C16 1.513(6) yes . . C11 C22 1.404(5) yes . . C11 C23 1.384(6) yes . . C12 C23 1.396(5) yes . . C12 C25 1.394(5) yes . . C13 C16 1.405(5) yes . . C13 C18 1.381(6) yes . . C14 C15 1.500(5) yes . . C14 C26 1.402(5) yes . . C14 C27 1.391(4) yes . . C16 C28 1.384(5) yes . . C17 C26 1.384(5) yes . . C19 C22 1.509(6) yes . . C20 C22 1.382(5) yes . . C20 C25 1.403(6) yes . . C21 C27 1.394(5) yes . . C23 C34 1.522(4) yes . . C24 C28 1.411(6) yes . . C8 H7 0.997 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C15 H6 1.009 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C24 H24 0.950 no . . C26 H26 0.950 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C29 H29 0.950 no . . C31 H31A 0.980 no . . C31 H31B 0.980 no . . C31 H31C 0.980 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . C33 H33A 0.980 no . . C33 H33B 0.980 no . . C33 H33C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O2 Zn1 O3 156.59(10) yes . . 1_545 O2 Zn1 O4 60.15(9) yes . . . O2 Zn1 O5 91.39(10) yes . . 2_666 O2 Zn1 N9 90.68(11) yes . . 1_554 O2 Zn1 N10 90.68(11) yes . . . O3 Zn1 O4 96.45(10) yes 1_545 . . O3 Zn1 O5 111.94(10) yes 1_545 . 2_666 O3 Zn1 N9 89.28(11) yes 1_545 . 1_554 O3 Zn1 N10 91.27(10) yes 1_545 . . O4 Zn1 O5 151.44(9) yes . . 2_666 O4 Zn1 N9 91.55(12) yes . . 1_554 O4 Zn1 N10 93.02(12) yes . . . O5 Zn1 N9 85.91(11) yes 2_666 . 1_554 O5 Zn1 N10 89.56(11) yes 2_666 . . N9 Zn1 N10 175.30(12) yes 1_554 . . Zn1 O2 C19 89.9(2) yes . . . Zn1 O3 C34 122.69(19) yes 1_565 . . Zn1 O4 C19 88.1(3) yes . . . Zn1 O5 C34 166.0(3) yes 2_666 . . C25 O36 C31 117.0(3) yes . . . Zn1 N9 C18 118.2(2) yes 1_556 . . Zn1 N9 C24 122.7(3) yes 1_556 . . C18 N9 C24 118.0(4) yes . . . Zn1 N10 C17 120.4(3) yes . . . Zn1 N10 C21 121.4(2) yes . . . C17 N10 C21 117.7(3) yes . . . C29 N30 C32 126.6(8) yes . . . C29 N30 C33 115.4(6) yes . . . C32 N30 C33 117.9(7) yes . . . C15 C8 C15 90.8(3) yes . . 2_657 C15 C8 C16 119.3(3) yes . . . C15 C8 C16 114.5(3) yes 2_657 . . C22 C11 C23 119.3(3) yes . . . C23 C12 C25 119.1(4) yes . . . C16 C13 C18 119.5(4) yes . . . C15 C14 C26 121.5(3) yes . . . C15 C14 C27 121.1(3) yes . . . C26 C14 C27 117.0(3) yes . . . C8 C15 C8 89.2(3) yes . . 2_657 C8 C15 C14 118.1(3) yes . . . C8 C15 C14 115.0(4) yes 2_657 . . C8 C16 C13 117.1(3) yes . . . C8 C16 C28 124.6(3) yes . . . C13 C16 C28 117.7(4) yes . . . N10 C17 C26 123.5(3) yes . . . N9 C18 C13 122.9(3) yes . . . O2 C19 O4 121.8(4) yes . . . O2 C19 C22 119.2(3) yes . . . O4 C19 C22 119.0(3) yes . . . C22 C20 C25 119.7(3) yes . . . N10 C21 C27 122.0(3) yes . . . C11 C22 C19 120.5(3) yes . . . C11 C22 C20 120.4(4) yes . . . C19 C22 C20 119.0(3) yes . . . C11 C23 C12 121.1(3) yes . . . C11 C23 C34 120.5(3) yes . . . C12 C23 C34 118.4(4) yes . . . N9 C24 C28 122.8(4) yes . . . O36 C25 C12 124.7(4) yes . . . O36 C25 C20 114.9(3) yes . . . C12 C25 C20 120.4(3) yes . . . C14 C26 C17 119.2(3) yes . . . C14 C27 C21 120.4(3) yes . . . C16 C28 C24 118.6(3) yes . . . O42 C29 N30 120.3(8) yes . . . O3 C34 O5 125.2(3) yes . . . O3 C34 C23 116.2(3) yes . . . O5 C34 C23 118.6(4) yes . . . C15 C8 H7 113.925 no . . . C15 C8 H7 109.077 no 2_657 . . C16 C8 H7 108.192 no . . . C22 C11 H11 120.323 no . . . C23 C11 H11 120.338 no . . . C23 C12 H12 120.461 no . . . C25 C12 H12 120.462 no . . . C16 C13 H13 120.224 no . . . C18 C13 H13 120.229 no . . . C8 C15 H6 112.741 no . . . C8 C15 H6 108.236 no 2_657 . . C14 C15 H6 111.493 no . . . N10 C17 H17 118.276 no . . . C26 C17 H17 118.266 no . . . N9 C18 H18 118.559 no . . . C13 C18 H18 118.567 no . . . C22 C20 H20 120.167 no . . . C25 C20 H20 120.167 no . . . N10 C21 H21 118.985 no . . . C27 C21 H21 118.985 no . . . N9 C24 H24 118.621 no . . . C28 C24 H24 118.609 no . . . C14 C26 H26 120.418 no . . . C17 C26 H26 120.428 no . . . C14 C27 H27 119.799 no . . . C21 C27 H27 119.805 no . . . C16 C28 H28 120.676 no . . . C24 C28 H28 120.677 no . . . O42 C29 H29 119.826 no . . . N30 C29 H29 119.834 no . . . O36 C31 H31A 109.466 no . . . O36 C31 H31B 109.467 no . . . O36 C31 H31C 109.466 no . . . H31A C31 H31B 109.476 no . . . H31A C31 H31C 109.478 no . . . H31B C31 H31C 109.475 no . . . N30 C32 H32A 109.476 no . . . N30 C32 H32B 109.465 no . . . N30 C32 H32C 109.472 no . . . H32A C32 H32B 109.473 no . . . H32A C32 H32C 109.470 no . . . H32B C32 H32C 109.471 no . . . N30 C33 H33A 109.469 no . . . N30 C33 H33B 109.471 no . . . N30 C33 H33C 109.473 no . . . H33A C33 H33B 109.473 no . . . H33A C33 H33C 109.468 no . . . H33B C33 H33C 109.474 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O2 Zn1 O3 C34 174.04(19) no . . 1_545 1_545 O3 Zn1 O2 C19 -3.2(4) no 1_545 . . . O2 Zn1 O4 C19 1.50(12) no . . . . O4 Zn1 O2 C19 -1.50(12) no . . . . O5 Zn1 O2 C19 -178.83(14) no 2_666 . . . O2 Zn1 N9 C18 -60.3(3) no . . 1_554 1_554 O2 Zn1 N9 C24 131.9(3) no . . 1_554 1_554 N9 Zn1 O2 C19 -92.91(15) no 1_554 . . . O2 Zn1 N10 C17 63.9(3) no . . . . O2 Zn1 N10 C21 -124.0(3) no . . . . N10 Zn1 O2 C19 91.60(15) no . . . . O3 Zn1 O4 C19 -179.17(14) no 1_545 . . . O4 Zn1 O3 C34 172.6(2) no . . 1_545 1_545 O5 Zn1 O3 C34 -10.6(3) no 2_666 . 1_545 1_545 O3 Zn1 N9 C18 143.1(3) no 1_545 . 1_554 1_554 O3 Zn1 N9 C24 -24.7(3) no 1_545 . 1_554 1_554 N9 Zn1 O3 C34 -95.9(2) no 1_554 . 1_545 1_545 O3 Zn1 N10 C17 -139.4(3) no 1_545 . . . O3 Zn1 N10 C21 32.7(3) no 1_545 . . . N10 Zn1 O3 C34 79.4(2) no . . 1_545 1_545 O5 Zn1 O4 C19 7.1(3) no 2_666 . . . O4 Zn1 N9 C18 -120.5(3) no . . 1_554 1_554 O4 Zn1 N9 C24 71.7(3) no . . 1_554 1_554 N9 Zn1 O4 C19 91.38(15) no 1_554 . . . O4 Zn1 N10 C17 124.1(3) no . . . . O4 Zn1 N10 C21 -63.8(3) no . . . . N10 Zn1 O4 C19 -87.55(15) no . . . . O5 Zn1 N9 C18 31.0(3) no 2_666 . 1_554 1_554 O5 Zn1 N9 C24 -136.7(3) no 2_666 . 1_554 1_554 O5 Zn1 N10 C17 -27.4(3) no 2_666 . . . O5 Zn1 N10 C21 144.7(3) no 2_666 . . . Zn1 O2 C19 O4 2.7(4) no . . . . Zn1 O2 C19 C22 -177.7(3) no . . . . Zn1 O3 C34 O5 -5.1(5) no 1_565 . . . Zn1 O3 C34 C23 174.63(17) no 1_565 . . . Zn1 O4 C19 O2 -2.6(4) no . . . . Zn1 O4 C19 C22 177.7(3) no . . . . C31 O36 C25 C12 10.0(5) no . . . . C31 O36 C25 C20 -170.1(3) no . . . . Zn1 N9 C18 C13 -163.3(3) no 1_556 . . . Zn1 N9 C24 C28 162.9(3) no 1_556 . . . C18 N9 C24 C28 -4.9(6) no . . . . C24 N9 C18 C13 5.1(6) no . . . . Zn1 N10 C17 C26 168.4(3) no . . . . Zn1 N10 C21 C27 -169.0(3) no . . . . C17 N10 C21 C27 3.3(6) no . . . . C21 N10 C17 C26 -4.0(6) no . . . . C32 N30 C29 O42 -1.5(12) no . . . . C33 N30 C29 O42 -177.3(7) no . . . . C15 C8 C15 C8 0.0(3) no . . 2_657 2_657 C15 C8 C15 C14 120.9(3) no . . 2_657 2_657 C15 C8 C15 C8 0.0(3) no 2_657 . . 2_657 C15 C8 C15 C14 118.1(3) no 2_657 . . . C15 C8 C16 C13 179.4(3) no . . . . C15 C8 C16 C28 -9.8(5) no . . . . C16 C8 C15 C8 118.9(3) no . . . 2_657 C16 C8 C15 C14 -123.0(4) no . . . . C15 C8 C16 C13 -74.8(4) no 2_657 . . . C15 C8 C16 C28 96.0(4) no 2_657 . . . C16 C8 C15 C8 -122.9(3) no . . 2_657 2_657 C16 C8 C15 C14 -2.0(4) no . . 2_657 2_657 C22 C11 C23 C12 -0.4(5) no . . . . C22 C11 C23 C34 179.1(3) no . . . . C23 C11 C22 C19 179.5(3) no . . . . C23 C11 C22 C20 1.1(5) no . . . . C23 C12 C25 O36 -179.9(3) no . . . . C23 C12 C25 C20 0.2(6) no . . . . C25 C12 C23 C11 -0.2(5) no . . . . C25 C12 C23 C34 -179.8(3) no . . . . C16 C13 C18 N9 0.2(6) no . . . . C18 C13 C16 C8 165.9(3) no . . . . C18 C13 C16 C28 -5.6(5) no . . . . C15 C14 C26 C17 -170.3(4) no . . . . C26 C14 C15 C8 -35.6(6) no . . . . C26 C14 C15 C8 67.8(5) no . . . 2_657 C15 C14 C27 C21 169.7(4) no . . . . C27 C14 C15 C8 151.4(4) no . . . . C27 C14 C15 C8 -105.3(4) no . . . 2_657 C26 C14 C27 C21 -3.6(6) no . . . . C27 C14 C26 C17 3.0(6) no . . . . C8 C16 C28 C24 -165.1(3) no . . . . C13 C16 C28 C24 5.6(5) no . . . . N10 C17 C26 C14 0.9(6) no . . . . O2 C19 C22 C11 6.7(5) no . . . . O2 C19 C22 C20 -174.9(3) no . . . . O4 C19 C22 C11 -173.7(3) no . . . . O4 C19 C22 C20 4.8(5) no . . . . C22 C20 C25 O36 -179.5(3) no . . . . C22 C20 C25 C12 0.4(6) no . . . . C25 C20 C22 C11 -1.1(6) no . . . . C25 C20 C22 C19 -179.6(3) no . . . . N10 C21 C27 C14 0.5(6) no . . . . C11 C23 C34 O3 -170.4(3) no . . . . C11 C23 C34 O5 9.4(5) no . . . . C12 C23 C34 O3 9.2(5) no . . . . C12 C23 C34 O5 -171.0(3) no . . . . N9 C24 C28 C16 -0.5(6) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Zn1 O5 3.166(3) no . 1_545 O2 O2 3.515(3) no . 2_666 O2 C11 2.841(5) no . . O2 C11 3.378(4) no . 2_666 O2 C17 3.450(4) no . . O2 C18 3.385(6) no . 1_554 O3 C12 2.754(4) no . . O3 C21 3.128(5) no . 1_565 O3 C24 3.057(5) no . 1_564 O4 C20 2.796(5) no . . O4 C21 3.556(4) no . . O4 C21 3.167(4) no . 2_756 O4 C27 3.229(4) no . 2_756 O5 O5 3.093(3) no . 2_676 O5 N10 3.557(5) no . 1_565 O5 C11 2.827(4) no . . O5 C17 3.036(5) no . 2_666 O5 C18 2.907(4) no . 2_667 O36 C13 3.138(4) no . 1_654 O36 C18 3.071(4) no . 1_654 O42 C32 2.801(10) no . . O42 C33 3.580(9) no . . N9 C16 2.800(6) no . . N9 C19 3.365(6) no . 1_556 N10 C14 2.811(5) no . . N10 C19 3.333(5) no . . N10 C31 3.534(6) no . 2_766 N10 C34 3.537(5) no . 1_545 C8 C16 3.384(6) no . 2_657 C8 C26 3.068(5) no . . C8 C26 3.265(5) no . 2_657 C8 C27 3.576(5) no . 2_657 C11 C25 2.788(5) no . . C12 C22 2.792(6) no . . C12 C31 2.823(5) no . . C13 C14 3.175(6) no . 2_657 C13 C15 3.261(6) no . 2_657 C13 C24 2.716(5) no . . C13 C27 3.416(6) no . 2_657 C14 C15 3.388(5) no . 2_657 C14 C16 2.856(6) no . 2_657 C14 C28 3.532(6) no . 2_657 C15 C28 3.071(6) no . . C15 C28 3.538(6) no . 2_657 C16 C26 3.103(5) no . 2_657 C17 C27 2.709(5) no . . C17 C31 3.178(6) no . 2_766 C17 C34 3.402(6) no . 2_666 C18 C28 2.732(5) no . . C20 C23 2.782(5) no . . C21 C26 2.735(4) no . . C26 C28 3.193(6) no . 2_657 C26 C31 3.380(6) no . 2_766 O42 N30 3.386(6) no . 2_765 O42 C8 3.501(6) no . 2_666 O42 C15 3.312(5) no . 1_564 O42 C26 3.563(5) no . 2_666 O42 C28 3.416(5) no . 1_564 O42 C32 3.511(11) no . 2_765 O42 C33 3.410(11) no . 2_765 N30 O42 3.386(6) no . 2_765 N30 C29 3.406(10) no . 2_765 C8 O42 3.501(6) no . 2_666 C15 O42 3.312(5) no . 1_546 C26 O42 3.563(5) no . 2_666 C28 O42 3.416(5) no . 1_546 C29 N30 3.406(10) no . 2_765 C29 C32 3.330(15) no . 2_765 C32 O42 3.511(11) no . 2_765 C32 C29 3.330(15) no . 2_765 C33 O42 3.410(11) no . 2_765 Zn1 H11 3.4374 no . 2_666 Zn1 H17 3.0506 no . . Zn1 H18 3.0191 no . 1_554 Zn1 H21 3.0827 no . . Zn1 H24 3.1316 no . 1_554 O2 H11 2.5582 no . . O2 H11 2.4337 no . 2_666 O2 H17 3.1234 no . . O2 H18 2.9759 no . 1_554 O2 H31C 2.8309 no . 2_766 O3 H12 2.4412 no . . O3 H21 2.7367 no . 1_565 O3 H21 3.5520 no . 2_766 O3 H24 2.6590 no . 1_564 O4 H20 2.4848 no . . O4 H21 3.2414 no . . O4 H21 2.5029 no . 2_756 O4 H24 3.3600 no . 1_554 O4 H27 2.6426 no . 2_756 O4 H31C 3.5293 no . 2_766 O5 H11 2.5456 no . . O5 H17 2.5778 no . 2_666 O5 H18 2.5174 no . 2_667 O36 H12 2.6730 no . . O36 H13 2.5914 no . 1_654 O36 H18 2.4304 no . 1_654 O36 H20 2.4934 no . . O42 H32A 2.7764 no . . O42 H32B 2.8084 no . . N9 H13 3.2329 no . . N9 H28 3.2616 no . . N10 H26 3.2512 no . . N10 H27 3.2403 no . . N10 H31A 3.3220 no . 2_766 N10 H31C 2.9932 no . 2_766 C8 H7 2.8554 no . 2_657 C8 H13 2.6375 no . . C8 H26 2.7654 no . . C8 H26 3.2358 no . 2_657 C8 H28 2.7749 no . . C11 H12 3.2762 no . . C11 H17 2.8118 no . 2_666 C11 H18 3.4054 no . 2_667 C11 H20 3.2764 no . . C11 H31C 3.1577 no . 2_766 C12 H11 3.2772 no . . C12 H20 3.2835 no . . C12 H31A 2.7129 no . . C12 H31C 2.7960 no . . C13 H7 2.6299 no . . C13 H20 3.4273 no . 1_456 C13 H28 3.2556 no . . C14 H7 2.6940 no . . C14 H7 3.2671 no . 2_657 C14 H13 3.3395 no . 2_657 C14 H17 3.2528 no . . C14 H21 3.2666 no . . C14 H31A 3.1348 no . 2_766 C15 H6 2.8718 no . 2_657 C15 H13 3.2714 no . 2_657 C15 H26 2.7116 no . . C15 H26 3.2919 no . 2_657 C15 H27 2.6847 no . . C15 H28 2.7614 no . . C16 H6 2.7117 no . . C16 H6 3.2725 no . 2_657 C16 H18 3.2587 no . . C16 H24 3.2550 no . . C16 H26 3.1541 no . 2_657 C17 H11 3.3498 no . 2_666 C17 H21 3.1607 no . . C17 H31A 3.0105 no . 2_766 C17 H31B 3.0781 no . 2_766 C17 H31C 2.9052 no . 2_766 C18 H24 3.1478 no . . C18 H31B 3.2506 no . 1_456 C19 H11 2.6933 no . . C19 H20 2.6378 no . . C19 H31C 2.8650 no . 2_766 C20 H11 3.2742 no . . C20 H12 3.2867 no . . C20 H13 3.4082 no . 1_654 C21 H12 3.4795 no . 2_766 C21 H17 3.1555 no . . C21 H20 3.3689 no . 2_756 C21 H21 3.4967 no . 2_756 C21 H31A 3.4214 no . 2_766 C21 H31C 3.5394 no . 2_766 C22 H31C 3.0775 no . 2_766 C23 H17 2.9641 no . 2_666 C23 H18 3.5286 no . 2_667 C24 H18 3.1479 no . . C25 H13 3.4487 no . 1_654 C25 H18 3.4629 no . 1_654 C25 H31A 2.6303 no . . C25 H31B 3.2026 no . . C25 H31C 2.6130 no . . C26 H6 3.3591 no . . C26 H7 2.6970 no . . C26 H27 3.2475 no . . C26 H28 3.4460 no . 2_657 C26 H31A 2.9214 no . 2_766 C26 H31B 3.1918 no . 2_766 C26 H31C 3.4948 no . 2_766 C27 H6 2.6231 no . . C27 H13 3.3387 no . 2_657 C27 H20 3.1920 no . 2_756 C27 H26 3.2497 no . . C27 H31A 3.3342 no . 2_766 C28 H6 2.6493 no . . C28 H7 3.2735 no . . C28 H13 3.2501 no . . C28 H26 2.9717 no . 2_657 C29 H32A 2.6783 no . . C29 H32B 2.6855 no . . C29 H32C 3.1883 no . . C29 H33A 3.0926 no . . C29 H33B 2.8976 no . . C29 H33C 2.4065 no . . C31 H12 2.5373 no . . C31 H13 3.5843 no . 1_654 C31 H17 3.3155 no . 2_766 C31 H18 3.0020 no . 1_654 C32 H33A 2.5863 no . . C32 H33B 2.7579 no . . C32 H33C 3.2234 no . . C32 H29 3.2478 no . . C33 H32A 3.0930 no . . C33 H32B 3.0341 no . . C33 H32C 2.4087 no . . C33 H29 2.4894 no . . C34 H11 2.6822 no . . C34 H12 2.6530 no . . C34 H17 2.7874 no . 2_666 C34 H18 3.1786 no . 2_667 C34 H21 3.3745 no . 1_565 C34 H24 3.4483 no . 1_564 H6 H7 2.9094 no . . H6 H7 2.2374 no . 2_657 H6 H13 3.3874 no . 2_657 H6 H26 3.0104 no . 2_657 H6 H27 2.4203 no . . H6 H28 2.0770 no . . H7 H13 2.4649 no . . H7 H26 2.1851 no . . H7 H28 3.5521 no . . H11 H11 3.5468 no . 2_666 H11 H17 2.4814 no . 2_666 H11 H18 2.9873 no . 2_667 H11 H31C 3.0022 no . 2_766 H12 H21 3.5427 no . 2_766 H12 H24 3.4782 no . 1_564 H12 H31A 2.2237 no . . H12 H31B 3.5043 no . . H12 H31C 2.4264 no . . H13 H18 2.3134 no . . H13 H20 2.7989 no . 1_456 H13 H27 3.3431 no . 2_657 H13 H31B 3.4438 no . 1_456 H17 H26 2.3148 no . . H17 H31A 3.4083 no . 2_766 H17 H31B 3.0090 no . 2_766 H17 H31C 2.9932 no . 2_766 H18 H20 3.2547 no . 1_456 H18 H31B 2.7484 no . 1_456 H18 H31C 3.2695 no . 1_456 H20 H21 3.1109 no . 2_756 H20 H27 2.7968 no . 2_756 H21 H21 2.6883 no . 2_756 H21 H27 2.3269 no . . H24 H27 3.0864 no . 2_757 H24 H28 2.3503 no . . H26 H28 2.9624 no . 2_657 H26 H31A 3.2905 no . 2_766 H26 H31B 3.2244 no . 2_766 H32A H33A 3.1157 no . . H32A H29 3.5588 no . . H32B H33A 3.3632 no . . H32B H33B 3.1154 no . . H32B H29 3.5538 no . . H32C H33A 2.2674 no . . H32C H33B 2.6183 no . . H32C H33C 3.3355 no . . H33A H29 3.2864 no . . H33B H29 2.9993 no . . H33C H29 2.1488 no . . O4 H32A 3.0982 no . 2_765 O36 H33C 2.8257 no . . O42 H6 2.4358 no . 1_564 O42 H7 2.8000 no . 2_666 O42 H26 2.6247 no . 2_666 O42 H28 2.6708 no . 1_564 O42 H32B 3.0481 no . 2_765 O42 H32C 3.5623 no . 2_765 O42 H33B 2.6424 no . 2_765 N9 H32A 3.0377 no . 2_766 N9 H32C 3.4602 no . 2_766 N30 H32B 3.1347 no . 2_765 C12 H29 3.4094 no . . C13 H33A 3.1838 no . 2_766 C13 H33B 3.5294 no . 1_456 C16 H33A 3.3107 no . 2_766 C18 H32A 3.5183 no . 2_766 C18 H32C 3.3343 no . 2_766 C19 H32A 3.1684 no . 2_765 C19 H32C 3.5245 no . 2_765 C20 H32B 3.2397 no . 2_765 C22 H32A 3.4952 no . 2_765 C22 H32B 3.2762 no . 2_765 C24 H32A 3.0084 no . 2_766 C25 H33C 3.2109 no . . C25 H29 3.4651 no . . C29 H6 3.5253 no . 1_564 C29 H26 3.4509 no . 2_666 C29 H28 3.1409 no . 1_564 C29 H32B 2.5873 no . 2_765 C29 H33B 3.4194 no . 2_765 C31 H32C 3.5932 no . 2_865 C31 H33C 3.1556 no . . C32 H31B 3.5965 no . 2_865 C32 H29 3.3204 no . 2_765 C33 H13 3.4251 no . 1_654 C33 H32B 3.4802 no . 2_765 C33 H33A 3.5783 no . 2_865 H6 O42 2.4358 no . 1_546 H6 C29 3.5253 no . 1_546 H7 O42 2.8000 no . 2_666 H7 H33A 3.5670 no . 2_766 H7 H33B 2.6975 no . 1_456 H13 C33 3.4251 no . 1_456 H13 H33A 3.2781 no . 2_766 H13 H33B 2.7576 no . 1_456 H13 H33C 3.2709 no . 1_456 H18 H32C 3.4764 no . 2_766 H20 H32A 3.4692 no . 2_765 H20 H32B 3.3707 no . 2_765 H24 H32A 3.1255 no . 2_766 H24 H29 3.5199 no . 1_546 H26 O42 2.6247 no . 2_666 H26 C29 3.4509 no . 2_666 H26 H33B 3.4883 no . 1_456 H26 H29 3.3928 no . 2_666 H27 H32A 3.1353 no . 1_546 H28 O42 2.6708 no . 1_546 H28 C29 3.1409 no . 1_546 H28 H29 3.2411 no . 1_546 H31A H33C 2.7229 no . . H31B C32 3.5965 no . 2_865 H31B H32C 2.6172 no . 2_865 H31B H33A 3.3136 no . 2_865 H31B H33C 3.4120 no . . H32A O4 3.0982 no . 2_765 H32A N9 3.0377 no . 2_766 H32A C18 3.5183 no . 2_766 H32A C19 3.1684 no . 2_765 H32A C22 3.4952 no . 2_765 H32A C24 3.0084 no . 2_766 H32A H20 3.4692 no . 2_765 H32A H24 3.1255 no . 2_766 H32A H27 3.1353 no . 1_564 H32B O42 3.0481 no . 2_765 H32B N30 3.1347 no . 2_765 H32B C20 3.2397 no . 2_765 H32B C22 3.2762 no . 2_765 H32B C29 2.5873 no . 2_765 H32B C33 3.4802 no . 2_765 H32B H20 3.3707 no . 2_765 H32B H33B 3.2449 no . 2_765 H32B H33C 3.4423 no . 2_765 H32B H29 2.4387 no . 2_765 H32C O42 3.5623 no . 2_765 H32C N9 3.4602 no . 2_766 H32C C18 3.3343 no . 2_766 H32C C19 3.5245 no . 2_765 H32C C31 3.5932 no . 2_865 H32C H18 3.4764 no . 2_766 H32C H31B 2.6172 no . 2_865 H32C H29 3.5834 no . 2_765 H33A C13 3.1838 no . 2_766 H33A C16 3.3107 no . 2_766 H33A C33 3.5783 no . 2_865 H33A H7 3.5670 no . 2_766 H33A H13 3.2781 no . 2_766 H33A H31B 3.3136 no . 2_865 H33A H33A 3.0634 no . 2_865 H33A H33B 3.4495 no . 2_865 H33B O42 2.6424 no . 2_765 H33B C13 3.5294 no . 1_654 H33B C29 3.4194 no . 2_765 H33B H7 2.6975 no . 1_654 H33B H13 2.7576 no . 1_654 H33B H26 3.4883 no . 1_654 H33B H32B 3.2449 no . 2_765 H33B H33A 3.4495 no . 2_865 H33C O36 2.8257 no . . H33C C25 3.2109 no . . H33C C31 3.1556 no . . H33C H13 3.2709 no . 1_654 H33C H31A 2.7229 no . . H33C H31B 3.4120 no . . H33C H32B 3.4423 no . 2_765 H29 C12 3.4094 no . . H29 C25 3.4651 no . . H29 C32 3.3204 no . 2_765 H29 H24 3.5199 no . 1_564 H29 H26 3.3928 no . 2_666 H29 H28 3.2411 no . 1_564 H29 H32B 2.4387 no . 2_765 H29 H32C 3.5834 no . 2_765 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================