Supplementary Material (ESI) for Chemical Communications This journal is (c) The Royal Society of Chemistry 2011 data_General _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _audit_creation_date 2010-06-11 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name ' ' _publ_contact_author_email shintani@kuchem.kyoto-u.ac.jp _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_footnote _publ_author_address ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku Americas and Rigaku Corporation. (2007). CrystalStructure (Version 3.8). Single Crystal Structure Analysis Software. Rigaku Americas, 9009 TX, USA 77381-5209. Rigaku, Tokyo 196-8666, Japan. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M., Polidori, G., and Camalli, M. (1994) J. Appl. Cryst., 27, 435. SIR92 Carruthers, J.R., Rollett,J.S., Betteridge, P.W., Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999) CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; loop_ _publ_author_name T.Hayashi R.Shintani K.Moriya #============================================================================== data__100610yuki _database_code_depnum_ccdc_archive 'CCDC 802126' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C18 H16 Cl N O2 ' _chemical_formula_moiety 'C18 H16 Cl N O2 ' _chemical_formula_weight 313.78 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 9.369(5) _cell_length_b 16.869(9) _cell_length_c 9.901(7) _cell_angle_alpha 90.0000 _cell_angle_beta 102.76(2) _cell_angle_gamma 90.0000 _cell_volume 1526.2(15) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9110 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 123.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.366 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 656.00 _exptl_absorpt_coefficient_mu 0.256 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.635 _exptl_absorpt_correction_T_max 0.975 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123(1) _diffrn_radiation_type 'Mo K(J\(Ba' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method (J\(Bw _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 14573 _diffrn_reflns_av_R_equivalents 0.080 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3483 _reflns_number_gt 8724 _reflns_threshold_expression F^2^>2.0(J\(Bs(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0691 _refine_ls_wR_factor_ref 0.0871 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8816 _refine_ls_number_parameters 215 _refine_ls_goodness_of_fit_ref 0.886 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 3.0000(J\(Bs(Fo^2^) + 0.5000]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.95 _refine_diff_density_min -1.63 _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 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ; 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 Cl(1) Cl 0.28008(5) -0.03690(3) 0.91095(6) 0.05033(17) Uani 1.00 1 d . . . O(1) O 1.01523(14) 0.12642(8) 0.86922(14) 0.0413(4) Uani 1.00 1 d . . . O(2) O 1.10246(14) 0.24402(8) 0.81860(14) 0.0437(4) Uani 1.00 1 d . . . N(1) N 0.94730(15) 0.17047(9) 0.65394(16) 0.0308(4) Uani 1.00 1 d . . . C(12) C 0.93020(19) 0.22773(10) 0.54149(19) 0.0314(5) Uani 1.00 1 d . . . C(6) C 0.59226(18) 0.06373(11) 0.6664(2) 0.0306(5) Uani 1.00 1 d . . . C(14) C 0.9497(2) 0.18397(10) 0.3033(2) 0.0325(5) Uani 1.00 1 d . . . C(1) C 0.69688(19) 0.09924(11) 0.59069(19) 0.0331(5) Uani 1.00 1 d . . . C(15) C 1.0301(2) 0.16847(11) 0.2045(2) 0.0409(6) Uani 1.00 1 d . . . C(13) C 1.01784(19) 0.20822(10) 0.43540(19) 0.0287(5) Uani 1.00 1 d . . . C(7) C 0.5059(2) 0.11302(11) 0.7277(2) 0.0395(6) Uani 1.00 1 d . . . C(9) C 0.3991(2) 0.00210(12) 0.8153(2) 0.0344(5) Uani 1.00 1 d . . . C(18) C 1.1700(2) 0.21670(11) 0.4673(2) 0.0364(5) Uani 1.00 1 d . . . C(11) C 0.5762(2) -0.01769(10) 0.6798(2) 0.0351(5) Uani 1.00 1 d . . . C(5) C 1.0278(2) 0.18618(12) 0.7812(2) 0.0346(5) Uani 1.00 1 d . . . C(3) C 0.8036(2) 0.05077(12) 0.5298(2) 0.0421(6) Uani 1.00 1 d . . . C(2) C 0.85925(19) 0.10018(11) 0.65399(19) 0.0316(5) Uani 1.00 1 d . . . C(8) C 0.4085(2) 0.08282(12) 0.8018(2) 0.0431(6) Uani 1.00 1 d . . . C(16) C 1.1801(2) 0.17757(11) 0.2369(2) 0.0458(7) Uani 1.00 1 d . . . C(17) C 1.2493(2) 0.20182(12) 0.3679(2) 0.0440(6) Uani 1.00 1 d . . . C(10) C 0.4801(2) -0.04834(11) 0.7543(2) 0.0370(5) Uani 1.00 1 d . . . C(4) C 0.9254(2) 0.06414(13) 0.7933(2) 0.0439(6) Uani 1.00 1 d . . . H(1) H 0.6620 0.1455 0.5391 0.038 Uiso 1.00 1 c R . . H(2) H 0.8029 -0.0053 0.5381 0.051 Uiso 1.00 1 c R . . H(3) H 0.8249 0.0648 0.4434 0.052 Uiso 1.00 1 c R . . H(4) H 0.9840 0.0196 0.7825 0.052 Uiso 1.00 1 c R . . H(5) H 0.8514 0.0483 0.8395 0.051 Uiso 1.00 1 c R . . H(6) H 0.5145 0.1688 0.7188 0.047 Uiso 1.00 1 c R . . H(7) H 0.3487 0.1168 0.8423 0.052 Uiso 1.00 1 c R . . H(8) H 0.4696 -0.1040 0.7631 0.042 Uiso 1.00 1 c R . . H(9) H 0.6326 -0.0524 0.6369 0.041 Uiso 1.00 1 c R . . H(10) H 0.8298 0.2294 0.4958 0.038 Uiso 1.00 1 c R . . H(11) H 0.9597 0.2783 0.5798 0.037 Uiso 1.00 1 c R . . H(12) H 0.8462 0.1785 0.2807 0.040 Uiso 1.00 1 c R . . H(13) H 0.9819 0.1519 0.1143 0.051 Uiso 1.00 1 c R . . H(14) H 1.2349 0.1664 0.1690 0.059 Uiso 1.00 1 c R . . H(15) H 1.3526 0.2085 0.3894 0.055 Uiso 1.00 1 c R . . H(16) H 1.2178 0.2328 0.5580 0.043 Uiso 1.00 1 c 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 Cl(1) 0.0425(3) 0.0684(3) 0.0399(3) -0.0144(2) 0.0087(2) 0.0011(2) O(1) 0.0425(7) 0.0599(8) 0.0179(7) 0.0032(6) -0.0008(6) -0.0001(6) O(2) 0.0384(7) 0.0575(9) 0.0312(9) -0.0062(7) -0.0008(6) -0.0151(7) N(1) 0.0325(8) 0.0428(9) 0.0154(9) -0.0048(7) 0.0018(7) -0.0010(7) C(12) 0.0338(10) 0.0371(10) 0.0222(11) -0.0028(8) 0.0039(8) -0.0028(8) C(6) 0.0301(9) 0.0352(10) 0.0217(11) -0.0040(8) -0.0047(8) -0.0005(8) C(14) 0.0393(10) 0.0360(10) 0.0228(11) -0.0016(8) 0.0077(9) 0.0012(8) C(1) 0.0363(10) 0.0375(10) 0.0219(11) -0.0025(8) -0.0014(8) 0.0006(8) C(15) 0.0622(13) 0.0373(11) 0.0278(13) -0.0023(10) 0.0202(11) -0.0002(9) C(13) 0.0342(10) 0.0291(9) 0.0222(11) 0.0009(8) 0.0051(8) 0.0025(8) C(7) 0.0445(11) 0.0320(10) 0.0407(14) -0.0037(9) 0.0067(10) -0.0063(9) C(9) 0.0311(9) 0.0456(11) 0.0237(11) -0.0060(9) 0.0002(8) -0.0003(9) C(18) 0.0357(10) 0.0416(11) 0.0303(13) -0.0026(9) 0.0042(9) 0.0001(9) C(11) 0.0375(11) 0.0355(11) 0.0299(12) 0.0029(8) 0.0026(9) -0.0012(8) C(5) 0.0310(10) 0.0509(12) 0.0220(12) 0.0057(9) 0.0060(8) -0.0031(9) C(3) 0.0564(12) 0.0461(12) 0.0260(12) -0.0109(10) 0.0137(10) -0.0066(9) C(2) 0.0349(10) 0.0386(10) 0.0200(11) 0.0017(8) 0.0032(8) 0.0024(8) C(8) 0.0405(11) 0.0465(12) 0.0427(14) -0.0024(10) 0.0100(10) -0.0123(10) C(16) 0.0591(14) 0.0386(11) 0.0501(16) 0.0078(10) 0.0346(12) 0.0054(10) C(17) 0.0368(11) 0.0430(12) 0.0570(16) 0.0022(9) 0.0209(11) 0.0075(11) C(10) 0.0400(10) 0.0350(11) 0.0312(12) -0.0051(9) -0.0023(9) 0.0028(9) C(4) 0.0381(11) 0.0597(13) 0.0302(13) -0.0018(10) -0.0004(9) 0.0089(10) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # 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 Cl(1) C(9) 1.743(2) yes . . O(1) C(5) 1.355(2) yes . . O(1) C(4) 1.448(2) yes . . O(2) C(5) 1.210(2) yes . . N(1) C(12) 1.456(2) yes . . N(1) C(5) 1.344(2) yes . . N(1) C(2) 1.445(2) yes . . C(12) C(13) 1.506(2) yes . . C(6) C(1) 1.486(2) yes . . C(6) C(7) 1.390(2) yes . . C(6) C(11) 1.391(2) yes . . C(14) C(15) 1.385(3) yes . . C(14) C(13) 1.385(2) yes . . C(1) C(3) 1.516(2) yes . . C(1) C(2) 1.512(2) yes . . C(15) C(16) 1.379(3) yes . . C(13) C(18) 1.398(2) yes . . C(7) C(8) 1.387(3) yes . . C(9) C(8) 1.373(2) yes . . C(9) C(10) 1.367(2) yes . . C(18) C(17) 1.382(3) yes . . C(11) C(10) 1.384(2) yes . . C(3) C(2) 1.482(2) yes . . C(2) C(4) 1.510(2) yes . . C(16) C(17) 1.378(3) yes . . C(12) H(10) 0.950 no . . C(12) H(11) 0.950 no . . C(14) H(12) 0.950 no . . C(1) H(1) 0.950 no . . C(15) H(13) 0.950 no . . C(7) H(6) 0.950 no . . C(18) H(16) 0.950 no . . C(11) H(9) 0.950 no . . C(3) H(2) 0.950 no . . C(3) H(3) 0.950 no . . C(8) H(7) 0.950 no . . C(16) H(14) 0.950 no . . C(17) H(15) 0.950 no . . C(10) H(8) 0.950 no . . C(4) H(4) 0.950 no . . C(4) H(5) 0.950 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 C(5) O(1) C(4) 109.21(14) yes . . . C(12) N(1) C(5) 122.01(15) yes . . . C(12) N(1) C(2) 125.34(13) yes . . . C(5) N(1) C(2) 111.34(15) yes . . . N(1) C(12) C(13) 113.81(14) yes . . . C(1) C(6) C(7) 119.46(16) yes . . . C(1) C(6) C(11) 122.93(17) yes . . . C(7) C(6) C(11) 117.60(18) yes . . . C(15) C(14) C(13) 120.89(17) yes . . . C(6) C(1) C(3) 123.38(16) yes . . . C(6) C(1) C(2) 120.70(15) yes . . . C(3) C(1) C(2) 58.59(12) yes . . . C(14) C(15) C(16) 120.05(19) yes . . . C(12) C(13) C(14) 120.99(16) yes . . . C(12) C(13) C(18) 120.40(16) yes . . . C(14) C(13) C(18) 118.57(19) yes . . . C(6) C(7) C(8) 121.68(17) yes . . . Cl(1) C(9) C(8) 119.34(16) yes . . . Cl(1) C(9) C(10) 119.30(15) yes . . . C(8) C(9) C(10) 121.4(2) yes . . . C(13) C(18) C(17) 120.18(18) yes . . . C(6) C(11) C(10) 121.11(18) yes . . . O(1) C(5) O(2) 121.98(16) yes . . . O(1) C(5) N(1) 110.22(15) yes . . . O(2) C(5) N(1) 127.80(19) yes . . . C(1) C(3) C(2) 60.56(12) yes . . . N(1) C(2) C(1) 122.06(15) yes . . . N(1) C(2) C(3) 123.89(17) yes . . . N(1) C(2) C(4) 102.21(13) yes . . . C(1) C(2) C(3) 60.85(12) yes . . . C(1) C(2) C(4) 123.17(17) yes . . . C(3) C(2) C(4) 122.00(16) yes . . . C(7) C(8) C(9) 118.68(19) yes . . . C(15) C(16) C(17) 119.7(2) yes . . . C(18) C(17) C(16) 120.61(19) yes . . . C(9) C(10) C(11) 119.54(17) yes . . . O(1) C(4) C(2) 104.85(16) yes . . . N(1) C(12) H(10) 108.3 no . . . N(1) C(12) H(11) 108.5 no . . . C(13) C(12) H(10) 108.1 no . . . C(13) C(12) H(11) 108.7 no . . . H(10) C(12) H(11) 109.5 no . . . C(15) C(14) H(12) 120.1 no . . . C(13) C(14) H(12) 119.0 no . . . C(6) C(1) H(1) 114.5 no . . . C(3) C(1) H(1) 114.1 no . . . C(2) C(1) H(1) 114.2 no . . . C(14) C(15) H(13) 120.0 no . . . C(16) C(15) H(13) 120.0 no . . . C(6) C(7) H(6) 118.8 no . . . C(8) C(7) H(6) 119.5 no . . . C(13) C(18) H(16) 119.2 no . . . C(17) C(18) H(16) 120.6 no . . . C(6) C(11) H(9) 118.9 no . . . C(10) C(11) H(9) 120.0 no . . . C(1) C(3) H(2) 119.0 no . . . C(1) C(3) H(3) 120.8 no . . . C(2) C(3) H(2) 119.7 no . . . C(2) C(3) H(3) 120.1 no . . . H(2) C(3) H(3) 109.5 no . . . C(7) C(8) H(7) 121.3 no . . . C(9) C(8) H(7) 120.0 no . . . C(15) C(16) H(14) 119.7 no . . . C(17) C(16) H(14) 120.6 no . . . C(18) C(17) H(15) 120.0 no . . . C(16) C(17) H(15) 119.4 no . . . C(9) C(10) H(8) 119.7 no . . . C(11) C(10) H(8) 120.7 no . . . O(1) C(4) H(4) 110.3 no . . . O(1) C(4) H(5) 110.9 no . . . C(2) C(4) H(4) 110.3 no . . . C(2) C(4) H(5) 110.9 no . . . H(4) C(4) H(5) 109.5 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 C(5) O(1) C(4) C(2) -11.2(2) ? . . . . C(4) O(1) C(5) O(2) -177.08(18) ? . . . . C(4) O(1) C(5) N(1) 3.2(2) ? . . . . C(12) N(1) C(5) O(1) 174.49(15) ? . . . . C(12) N(1) C(5) O(2) -5.2(3) ? . . . . C(5) N(1) C(12) C(13) 105.18(19) ? . . . . C(12) N(1) C(2) C(1) -37.6(2) ? . . . . C(12) N(1) C(2) C(3) 36.7(2) ? . . . . C(12) N(1) C(2) C(4) 179.66(17) ? . . . . C(2) N(1) C(12) C(13) -89.0(2) ? . . . . C(5) N(1) C(2) C(1) 129.54(18) ? . . . . C(5) N(1) C(2) C(3) -156.22(17) ? . . . . C(5) N(1) C(2) C(4) -13.2(2) ? . . . . C(2) N(1) C(5) O(1) 6.9(2) ? . . . . C(2) N(1) C(5) O(2) -172.85(19) ? . . . . N(1) C(12) C(13) C(14) 110.02(17) ? . . . . N(1) C(12) C(13) C(18) -72.0(2) ? . . . . C(1) C(6) C(7) C(8) -178.76(16) ? . . . . C(7) C(6) C(1) C(3) 175.27(16) ? . . . . C(7) C(6) C(1) C(2) 104.8(2) ? . . . . C(1) C(6) C(11) C(10) 178.33(16) ? . . . . C(11) C(6) C(1) C(3) -4.6(2) ? . . . . C(11) C(6) C(1) C(2) -75.0(2) ? . . . . C(7) C(6) C(11) C(10) -1.5(2) ? . . . . C(11) C(6) C(7) C(8) 1.1(2) ? . . . . C(15) C(14) C(13) C(12) 177.94(16) ? . . . . C(15) C(14) C(13) C(18) -0.06(19) ? . . . . C(13) C(14) C(15) C(16) -0.4(2) ? . . . . C(6) C(1) C(3) C(2) -108.30(18) ? . . . . C(6) C(1) C(2) N(1) -133.40(19) ? . . . . C(6) C(1) C(2) C(3) 112.77(19) ? . . . . C(6) C(1) C(2) C(4) 1.6(2) ? . . . . C(3) C(1) C(2) N(1) 113.8(2) ? . . . . C(3) C(1) C(2) C(4) -111.1(2) ? . . . . C(14) C(15) C(16) C(17) 0.3(2) ? . . . . C(12) C(13) C(18) C(17) -177.36(17) ? . . . . C(14) C(13) C(18) C(17) 0.7(2) ? . . . . C(6) C(7) C(8) C(9) 0.6(2) ? . . . . Cl(1) C(9) C(8) C(7) 178.74(13) ? . . . . Cl(1) C(9) C(10) C(11) -179.14(13) ? . . . . C(8) C(9) C(10) C(11) 1.5(2) ? . . . . C(10) C(9) C(8) C(7) -1.9(2) ? . . . . C(13) C(18) C(17) C(16) -0.8(2) ? . . . . C(6) C(11) C(10) C(9) 0.3(2) ? . . . . C(1) C(3) C(2) N(1) -110.95(19) ? . . . . C(1) C(3) C(2) C(4) 113.0(2) ? . . . . N(1) C(2) C(4) O(1) 14.18(19) ? . . . . C(1) C(2) C(4) O(1) -128.04(18) ? . . . . C(3) C(2) C(4) O(1) 158.08(17) ? . . . . C(15) C(16) C(17) C(18) 0.3(2) ? . . . . 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 Cl(1) C(8) 2.696(2) ? . . Cl(1) C(10) 2.690(2) ? . . O(1) O(2) 2.2440(19) ? . . O(1) N(1) 2.214(2) ? . . O(1) C(12) 3.598(2) ? . . O(1) C(15) 3.368(2) ? . 1_556 O(1) C(2) 2.345(2) ? . . O(2) O(1) 2.2440(19) ? . . O(2) N(1) 2.2943(18) ? . . O(2) C(12) 2.873(2) ? . . O(2) C(12) 3.396(2) ? . 4_555 O(2) C(14) 3.507(2) ? . 4_555 O(2) C(2) 3.478(2) ? . . O(2) C(17) 3.568(2) ? . 4_455 O(2) C(4) 3.441(2) ? . . N(1) O(1) 2.214(2) ? . . N(1) O(2) 2.2943(18) ? . . N(1) C(14) 3.484(2) ? . . N(1) C(1) 2.587(2) ? . . N(1) C(13) 2.481(2) ? . . N(1) C(18) 3.175(2) ? . . N(1) C(3) 2.582(2) ? . . N(1) C(4) 2.300(2) ? . . C(12) O(1) 3.598(2) ? . . C(12) O(2) 2.873(2) ? . . C(12) O(2) 3.396(2) ? . 4_454 C(12) C(14) 2.516(2) ? . . C(12) C(1) 3.191(2) ? . . C(12) C(18) 2.520(2) ? . . C(12) C(5) 2.450(2) ? . . C(12) C(3) 3.205(2) ? . . C(12) C(2) 2.577(2) ? . . C(6) C(9) 2.776(2) ? . . C(6) C(11) 3.530(2) ? . 3_656 C(6) C(3) 2.643(3) ? . . C(6) C(2) 2.605(2) ? . . C(6) C(8) 2.425(3) ? . . C(6) C(10) 2.416(2) ? . . C(6) C(4) 3.097(2) ? . . C(14) O(2) 3.507(2) ? . 4_454 C(14) N(1) 3.484(2) ? . . C(14) C(12) 2.516(2) ? . . C(14) C(7) 3.569(2) ? . 4_554 C(14) C(18) 2.392(2) ? . . C(14) C(16) 2.394(3) ? . . C(14) C(17) 2.755(2) ? . . C(1) N(1) 2.587(2) ? . . C(1) C(12) 3.191(2) ? . . C(1) C(7) 2.484(2) ? . . C(1) C(11) 2.528(2) ? . . C(1) C(11) 3.548(2) ? . 3_656 C(1) C(5) 3.569(2) ? . . C(1) C(10) 3.557(2) ? . 3_656 C(1) C(4) 2.658(2) ? . . C(15) O(1) 3.368(2) ? . 1_554 C(15) C(13) 2.409(2) ? . . C(15) C(18) 2.764(2) ? . . C(15) C(17) 2.384(2) ? . . C(13) N(1) 2.481(2) ? . . C(13) C(15) 2.409(2) ? . . C(13) C(5) 3.424(2) ? . . C(13) C(3) 3.575(2) ? . . C(13) C(2) 3.411(2) ? . . C(13) C(16) 2.786(3) ? . . C(13) C(17) 2.409(3) ? . . C(7) C(14) 3.569(2) ? . 4_455 C(7) C(1) 2.484(2) ? . . C(7) C(9) 2.374(2) ? . . C(7) C(11) 2.379(2) ? . . C(7) C(2) 3.551(2) ? . . C(7) C(10) 2.750(2) ? . . C(9) C(6) 2.776(2) ? . . C(9) C(7) 2.374(2) ? . . C(9) C(11) 2.376(3) ? . . C(18) N(1) 3.175(2) ? . . C(18) C(12) 2.520(2) ? . . C(18) C(14) 2.392(2) ? . . C(18) C(15) 2.764(2) ? . . C(18) C(16) 2.397(3) ? . . C(11) C(6) 3.530(2) ? . 3_656 C(11) C(1) 2.528(2) ? . . C(11) C(1) 3.548(2) ? . 3_656 C(11) C(7) 2.379(2) ? . . C(11) C(9) 2.376(3) ? . . C(11) C(11) 3.582(2) ? . 3_656 C(11) C(3) 3.079(3) ? . . C(11) C(2) 3.369(2) ? . . C(11) C(8) 2.763(2) ? . . C(11) C(16) 3.512(2) ? . 3_756 C(11) C(17) 3.589(2) ? . 3_756 C(11) C(4) 3.500(2) ? . . C(5) C(12) 2.450(2) ? . . C(5) C(1) 3.569(2) ? . . C(5) C(13) 3.424(2) ? . . C(5) C(2) 2.304(2) ? . . C(5) C(17) 3.479(3) ? . 4_455 C(5) C(4) 2.286(2) ? . . C(3) N(1) 2.582(2) ? . . C(3) C(12) 3.205(2) ? . . C(3) C(6) 2.643(3) ? . . C(3) C(13) 3.575(2) ? . . C(3) C(11) 3.079(3) ? . . C(3) C(10) 3.417(2) ? . 3_656 C(3) C(4) 2.616(2) ? . . C(2) O(1) 2.345(2) ? . . C(2) O(2) 3.478(2) ? . . C(2) C(12) 2.577(2) ? . . C(2) C(6) 2.605(2) ? . . C(2) C(13) 3.411(2) ? . . C(2) C(7) 3.551(2) ? . . C(2) C(11) 3.369(2) ? . . C(2) C(5) 2.304(2) ? . . C(8) Cl(1) 2.696(2) ? . . C(8) C(6) 2.425(3) ? . . C(8) C(11) 2.763(2) ? . . C(8) C(10) 2.389(2) ? . . C(16) C(14) 2.394(3) ? . . C(16) C(13) 2.786(3) ? . . C(16) C(18) 2.397(3) ? . . C(16) C(11) 3.512(2) ? . 3_756 C(17) O(2) 3.568(2) ? . 4_554 C(17) C(14) 2.755(2) ? . . C(17) C(15) 2.384(2) ? . . C(17) C(13) 2.409(3) ? . . C(17) C(11) 3.589(2) ? . 3_756 C(17) C(5) 3.479(3) ? . 4_554 C(10) Cl(1) 2.690(2) ? . . C(10) C(6) 2.416(2) ? . . C(10) C(1) 3.557(2) ? . 3_656 C(10) C(7) 2.750(2) ? . . C(10) C(3) 3.417(2) ? . 3_656 C(10) C(8) 2.389(2) ? . . C(4) O(2) 3.441(2) ? . . C(4) N(1) 2.300(2) ? . . C(4) C(6) 3.097(2) ? . . C(4) C(1) 2.658(2) ? . . C(4) C(11) 3.500(2) ? . . C(4) C(5) 2.286(2) ? . . C(4) C(3) 2.616(2) ? . . Cl(1) H(3) 3.460 ? . 3_656 Cl(1) H(4) 2.943 ? . 1_455 Cl(1) H(5) 3.000 ? . 3_657 Cl(1) H(7) 2.791 ? . . Cl(1) H(8) 2.779 ? . . Cl(1) H(12) 3.117 ? . 3_656 Cl(1) H(13) 3.095 ? . 3_656 O(1) H(4) 1.989 ? . . O(1) H(5) 1.996 ? . . O(1) H(7) 3.198 ? . 1_655 O(1) H(13) 2.550 ? . 1_556 O(1) H(14) 3.287 ? . 1_556 O(1) H(15) 3.202 ? . 4_455 O(2) H(1) 2.831 ? . 4_555 O(2) H(7) 3.122 ? . 1_655 O(2) H(8) 2.728 ? . 2_656 O(2) H(10) 2.483 ? . 4_555 O(2) H(11) 2.514 ? . . O(2) H(12) 2.728 ? . 4_555 O(2) H(15) 2.709 ? . 4_455 O(2) H(16) 3.016 ? . . N(1) H(1) 2.697 ? . . N(1) H(2) 3.355 ? . . N(1) H(3) 2.790 ? . . N(1) H(4) 2.832 ? . . N(1) H(5) 3.027 ? . . N(1) H(10) 1.972 ? . . N(1) H(11) 1.975 ? . . N(1) H(14) 3.418 ? . 4_455 N(1) H(15) 3.362 ? . 4_455 N(1) H(16) 3.081 ? . . C(12) H(1) 2.866 ? . . C(12) H(3) 3.008 ? . . C(12) H(7) 3.269 ? . 4_554 C(12) H(8) 3.447 ? . 2_656 C(12) H(12) 2.661 ? . . C(12) H(14) 3.025 ? . 4_455 C(12) H(16) 2.665 ? . . C(6) H(1) 2.069 ? . . C(6) H(2) 2.824 ? . . C(6) H(3) 3.428 ? . . C(6) H(5) 2.657 ? . . C(6) H(6) 2.027 ? . . C(6) H(7) 3.285 ? . . C(6) H(8) 3.275 ? . . C(6) H(9) 2.029 ? . . C(6) H(9) 3.271 ? . 3_656 C(14) H(3) 2.837 ? . . C(14) H(6) 2.732 ? . 4_554 C(14) H(7) 3.536 ? . 4_554 C(14) H(10) 2.536 ? . . C(14) H(11) 3.151 ? . . C(14) H(13) 2.033 ? . . C(14) H(14) 3.250 ? . . C(14) H(16) 3.248 ? . . C(14) H(16) 3.203 ? . 4_454 C(1) H(2) 2.144 ? . . C(1) H(3) 2.162 ? . . C(1) H(4) 3.224 ? . . C(1) H(5) 2.707 ? . . C(1) H(6) 2.620 ? . . C(1) H(8) 3.506 ? . 3_656 C(1) H(9) 2.691 ? . . C(1) H(9) 3.487 ? . 3_656 C(1) H(10) 2.787 ? . . C(15) H(4) 3.180 ? . 3_756 C(15) H(6) 2.754 ? . 4_554 C(15) H(12) 2.035 ? . . C(15) H(14) 2.025 ? . . C(15) H(15) 3.239 ? . . C(15) H(16) 3.401 ? . 4_454 C(13) H(3) 3.032 ? . . C(13) H(6) 2.979 ? . 4_554 C(13) H(7) 3.381 ? . 4_554 C(13) H(10) 2.014 ? . . C(13) H(11) 2.021 ? . . C(13) H(12) 2.024 ? . . C(13) H(13) 3.264 ? . . C(13) H(15) 3.267 ? . . C(13) H(16) 2.037 ? . . C(7) H(1) 2.670 ? . . C(7) H(5) 3.364 ? . . C(7) H(7) 2.049 ? . . C(7) H(9) 3.237 ? . . C(7) H(16) 3.490 ? . 1_455 C(9) H(2) 3.593 ? . 3_656 C(9) H(3) 3.141 ? . 3_656 C(9) H(6) 3.232 ? . . C(9) H(7) 2.023 ? . . C(9) H(8) 2.015 ? . . C(9) H(9) 3.234 ? . . C(18) H(2) 3.576 ? . 3_756 C(18) H(6) 3.213 ? . 4_554 C(18) H(10) 3.269 ? . . C(18) H(11) 2.679 ? . . C(18) H(12) 3.249 ? . . C(18) H(14) 3.257 ? . . C(18) H(15) 2.030 ? . . C(11) H(1) 3.265 ? . . C(11) H(1) 3.491 ? . 3_656 C(11) H(2) 2.800 ? . . C(11) H(5) 2.930 ? . . C(11) H(6) 3.237 ? . . C(11) H(8) 2.039 ? . . C(11) H(9) 3.515 ? . 3_656 C(11) H(14) 3.241 ? . 3_756 C(11) H(15) 3.388 ? . 3_756 C(5) H(4) 2.840 ? . . C(5) H(5) 2.984 ? . . C(5) H(7) 3.158 ? . 1_655 C(5) H(8) 3.567 ? . 2_656 C(5) H(10) 3.105 ? . . C(5) H(10) 3.449 ? . 4_555 C(5) H(11) 2.497 ? . . C(5) H(13) 3.468 ? . 1_556 C(5) H(15) 2.789 ? . 4_455 C(5) H(16) 3.226 ? . . C(3) H(1) 2.092 ? . . C(3) H(4) 2.743 ? . . C(3) H(5) 3.000 ? . . C(3) H(8) 3.534 ? . 3_656 C(3) H(9) 2.734 ? . . C(3) H(10) 3.048 ? . . C(3) H(12) 3.364 ? . . C(2) H(1) 2.089 ? . . C(2) H(2) 2.120 ? . . C(2) H(3) 2.124 ? . . C(2) H(4) 2.043 ? . . C(2) H(5) 2.051 ? . . C(2) H(9) 3.318 ? . . C(2) H(10) 2.662 ? . . C(2) H(11) 3.280 ? . . C(8) H(6) 2.031 ? . . C(8) H(8) 3.241 ? . . C(8) H(11) 3.565 ? . 4_455 C(16) H(1) 3.553 ? . 4_554 C(16) H(6) 3.005 ? . 4_554 C(16) H(8) 3.509 ? . 3_756 C(16) H(9) 2.851 ? . 3_756 C(16) H(10) 3.406 ? . 4_554 C(16) H(11) 3.410 ? . 4_554 C(16) H(12) 3.252 ? . . C(16) H(13) 2.028 ? . . C(16) H(15) 2.022 ? . . C(16) H(16) 3.256 ? . . C(17) H(2) 3.506 ? . 3_756 C(17) H(6) 3.217 ? . 4_554 C(17) H(8) 3.584 ? . 3_756 C(17) H(9) 2.757 ? . 3_756 C(17) H(13) 3.242 ? . . C(17) H(14) 2.033 ? . . C(17) H(16) 2.037 ? . . C(10) H(1) 3.345 ? . 3_656 C(10) H(2) 3.584 ? . 3_656 C(10) H(3) 3.099 ? . 3_656 C(10) H(7) 3.241 ? . . C(10) H(9) 2.032 ? . . C(10) H(11) 3.340 ? . 2_646 C(10) H(14) 3.284 ? . 3_756 C(10) H(15) 3.573 ? . 3_756 C(4) H(1) 3.401 ? . . C(4) H(2) 2.792 ? . . C(4) H(3) 3.384 ? . . C(4) H(9) 3.452 ? . . C(4) H(13) 3.439 ? . 1_556 H(1) O(2) 2.831 ? . 4_454 H(1) N(1) 2.697 ? . . H(1) C(12) 2.866 ? . . H(1) C(6) 2.069 ? . . H(1) C(7) 2.670 ? . . H(1) C(11) 3.265 ? . . H(1) C(11) 3.491 ? . 3_656 H(1) C(3) 2.092 ? . . H(1) C(2) 2.089 ? . . H(1) C(16) 3.553 ? . 4_455 H(1) C(10) 3.345 ? . 3_656 H(1) C(4) 3.401 ? . . H(1) H(2) 2.867 ? . . H(1) H(3) 2.392 ? . . H(1) H(5) 3.514 ? . . H(1) H(6) 2.513 ? . . H(1) H(8) 3.055 ? . 3_656 H(1) H(9) 3.504 ? . . H(1) H(9) 3.316 ? . 3_656 H(1) H(10) 2.226 ? . . H(1) H(11) 3.531 ? . . H(1) H(12) 3.433 ? . . H(1) H(14) 3.434 ? . 4_455 H(1) H(15) 3.136 ? . 1_455 H(2) N(1) 3.355 ? . . H(2) C(6) 2.824 ? . . H(2) C(1) 2.144 ? . . H(2) C(9) 3.593 ? . 3_656 H(2) C(18) 3.576 ? . 3_756 H(2) C(11) 2.800 ? . . H(2) C(2) 2.120 ? . . H(2) C(17) 3.506 ? . 3_756 H(2) C(10) 3.584 ? . 3_656 H(2) C(4) 2.792 ? . . H(2) H(1) 2.867 ? . . H(2) H(3) 1.551 ? . . H(2) H(3) 3.594 ? . 3_756 H(2) H(4) 2.664 ? . . H(2) H(5) 3.054 ? . . H(2) H(9) 2.196 ? . . H(3) Cl(1) 3.460 ? . 3_656 H(3) N(1) 2.790 ? . . H(3) C(12) 3.008 ? . . H(3) C(6) 3.428 ? . . H(3) C(14) 2.837 ? . . H(3) C(1) 2.162 ? . . H(3) C(13) 3.032 ? . . H(3) C(9) 3.141 ? . 3_656 H(3) C(2) 2.124 ? . . H(3) C(10) 3.099 ? . 3_656 H(3) C(4) 3.384 ? . . H(3) H(1) 2.392 ? . . H(3) H(2) 1.551 ? . . H(3) H(2) 3.594 ? . 3_756 H(3) H(4) 3.445 ? . . H(3) H(4) 3.465 ? . 3_756 H(3) H(8) 3.121 ? . 3_656 H(3) H(9) 3.515 ? . . H(3) H(10) 2.823 ? . . H(3) H(12) 2.541 ? . . H(4) Cl(1) 2.943 ? . 1_655 H(4) O(1) 1.989 ? . . H(4) N(1) 2.832 ? . . H(4) C(1) 3.224 ? . . H(4) C(15) 3.180 ? . 3_756 H(4) C(5) 2.840 ? . . H(4) C(3) 2.743 ? . . H(4) C(2) 2.043 ? . . H(4) H(2) 2.664 ? . . H(4) H(3) 3.445 ? . . H(4) H(3) 3.465 ? . 3_756 H(4) H(5) 1.551 ? . . H(4) H(9) 3.507 ? . . H(4) H(13) 3.061 ? . 3_756 H(5) Cl(1) 3.000 ? . 3_657 H(5) O(1) 1.996 ? . . H(5) N(1) 3.027 ? . . H(5) C(6) 2.657 ? . . H(5) C(1) 2.707 ? . . H(5) C(7) 3.364 ? . . H(5) C(11) 2.930 ? . . H(5) C(5) 2.984 ? . . H(5) C(3) 3.000 ? . . H(5) C(2) 2.051 ? . . H(5) H(1) 3.514 ? . . H(5) H(2) 3.054 ? . . H(5) H(4) 1.551 ? . . H(5) H(9) 3.049 ? . . H(5) H(13) 3.238 ? . 1_556 H(6) C(6) 2.027 ? . . H(6) C(14) 2.732 ? . 4_455 H(6) C(1) 2.620 ? . . H(6) C(15) 2.754 ? . 4_455 H(6) C(13) 2.979 ? . 4_455 H(6) C(9) 3.232 ? . . H(6) C(18) 3.213 ? . 4_455 H(6) C(11) 3.237 ? . . H(6) C(8) 2.031 ? . . H(6) C(16) 3.005 ? . 4_455 H(6) C(17) 3.217 ? . 4_455 H(6) H(1) 2.513 ? . . H(6) H(7) 2.349 ? . . H(6) H(12) 3.150 ? . 4_455 H(6) H(13) 3.190 ? . 4_455 H(6) H(14) 3.561 ? . 4_455 H(6) H(15) 3.347 ? . 1_455 H(6) H(16) 3.078 ? . 1_455 H(7) Cl(1) 2.791 ? . . H(7) O(1) 3.198 ? . 1_455 H(7) O(2) 3.122 ? . 1_455 H(7) C(12) 3.269 ? . 4_455 H(7) C(6) 3.285 ? . . H(7) C(14) 3.536 ? . 4_455 H(7) C(13) 3.381 ? . 4_455 H(7) C(7) 2.049 ? . . H(7) C(9) 2.023 ? . . H(7) C(5) 3.158 ? . 1_455 H(7) C(10) 3.241 ? . . H(7) H(6) 2.349 ? . . H(7) H(10) 3.032 ? . 4_455 H(7) H(11) 2.943 ? . 4_455 H(7) H(12) 3.506 ? . 4_455 H(7) H(16) 3.425 ? . 1_455 H(8) Cl(1) 2.779 ? . . H(8) O(2) 2.728 ? . 2_646 H(8) C(12) 3.447 ? . 2_646 H(8) C(6) 3.275 ? . . H(8) C(1) 3.506 ? . 3_656 H(8) C(9) 2.015 ? . . H(8) C(11) 2.039 ? . . H(8) C(5) 3.567 ? . 2_646 H(8) C(3) 3.534 ? . 3_656 H(8) C(8) 3.241 ? . . H(8) C(16) 3.509 ? . 3_756 H(8) C(17) 3.584 ? . 3_756 H(8) H(1) 3.055 ? . 3_656 H(8) H(3) 3.121 ? . 3_656 H(8) H(9) 2.343 ? . . H(8) H(11) 2.519 ? . 2_646 H(8) H(12) 3.155 ? . 3_656 H(8) H(14) 2.899 ? . 3_756 H(8) H(15) 3.046 ? . 3_756 H(9) C(6) 2.029 ? . . H(9) C(6) 3.271 ? . 3_656 H(9) C(1) 2.691 ? . . H(9) C(1) 3.487 ? . 3_656 H(9) C(7) 3.237 ? . . H(9) C(9) 3.234 ? . . H(9) C(11) 3.515 ? . 3_656 H(9) C(3) 2.734 ? . . H(9) C(2) 3.318 ? . . H(9) C(16) 2.851 ? . 3_756 H(9) C(17) 2.757 ? . 3_756 H(9) C(10) 2.032 ? . . H(9) C(4) 3.452 ? . . H(9) H(1) 3.504 ? . . H(9) H(1) 3.316 ? . 3_656 H(9) H(2) 2.196 ? . . H(9) H(3) 3.515 ? . . H(9) H(4) 3.507 ? . . H(9) H(5) 3.049 ? . . H(9) H(8) 2.343 ? . . H(9) H(14) 2.807 ? . 3_756 H(9) H(15) 2.653 ? . 3_756 H(10) O(2) 2.483 ? . 4_454 H(10) N(1) 1.972 ? . . H(10) C(14) 2.536 ? . . H(10) C(1) 2.787 ? . . H(10) C(13) 2.014 ? . . H(10) C(18) 3.269 ? . . H(10) C(5) 3.105 ? . . H(10) C(5) 3.449 ? . 4_454 H(10) C(3) 3.048 ? . . H(10) C(2) 2.662 ? . . H(10) C(16) 3.406 ? . 4_455 H(10) H(1) 2.226 ? . . H(10) H(3) 2.823 ? . . H(10) H(7) 3.032 ? . 4_554 H(10) H(11) 1.551 ? . . H(10) H(12) 2.333 ? . . H(10) H(14) 2.737 ? . 4_455 H(10) H(16) 3.551 ? . . H(11) O(2) 2.514 ? . . H(11) N(1) 1.975 ? . . H(11) C(14) 3.151 ? . . H(11) C(13) 2.021 ? . . H(11) C(18) 2.679 ? . . H(11) C(5) 2.497 ? . . H(11) C(2) 3.280 ? . . H(11) C(8) 3.565 ? . 4_554 H(11) C(16) 3.410 ? . 4_455 H(11) C(10) 3.340 ? . 2_656 H(11) H(1) 3.531 ? . . H(11) H(7) 2.943 ? . 4_554 H(11) H(8) 2.519 ? . 2_656 H(11) H(10) 1.551 ? . . H(11) H(12) 3.369 ? . . H(11) H(14) 2.628 ? . 4_455 H(11) H(15) 3.437 ? . 4_455 H(11) H(16) 2.592 ? . . H(12) Cl(1) 3.117 ? . 3_656 H(12) O(2) 2.728 ? . 4_454 H(12) C(12) 2.661 ? . . H(12) C(15) 2.035 ? . . H(12) C(13) 2.024 ? . . H(12) C(18) 3.249 ? . . H(12) C(3) 3.364 ? . . H(12) C(16) 3.252 ? . . H(12) H(1) 3.433 ? . . H(12) H(3) 2.541 ? . . H(12) H(6) 3.150 ? . 4_554 H(12) H(7) 3.506 ? . 4_554 H(12) H(8) 3.155 ? . 3_656 H(12) H(10) 2.333 ? . . H(12) H(11) 3.369 ? . . H(12) H(13) 2.336 ? . . H(12) H(16) 2.716 ? . 4_454 H(13) Cl(1) 3.095 ? . 3_656 H(13) O(1) 2.550 ? . 1_554 H(13) C(14) 2.033 ? . . H(13) C(13) 3.264 ? . . H(13) C(5) 3.468 ? . 1_554 H(13) C(16) 2.028 ? . . H(13) C(17) 3.242 ? . . H(13) C(4) 3.439 ? . 1_554 H(13) H(4) 3.061 ? . 3_756 H(13) H(5) 3.238 ? . 1_554 H(13) H(6) 3.190 ? . 4_554 H(13) H(12) 2.336 ? . . H(13) H(14) 2.325 ? . . H(13) H(15) 3.283 ? . 4_454 H(13) H(16) 3.100 ? . 4_454 H(14) O(1) 3.287 ? . 1_554 H(14) N(1) 3.418 ? . 4_554 H(14) C(12) 3.025 ? . 4_554 H(14) C(14) 3.250 ? . . H(14) C(15) 2.025 ? . . H(14) C(18) 3.257 ? . . H(14) C(11) 3.241 ? . 3_756 H(14) C(17) 2.033 ? . . H(14) C(10) 3.284 ? . 3_756 H(14) H(1) 3.434 ? . 4_554 H(14) H(6) 3.561 ? . 4_554 H(14) H(8) 2.899 ? . 3_756 H(14) H(9) 2.807 ? . 3_756 H(14) H(10) 2.737 ? . 4_554 H(14) H(11) 2.628 ? . 4_554 H(14) H(13) 2.325 ? . . H(14) H(15) 2.328 ? . . H(15) O(1) 3.202 ? . 4_554 H(15) O(2) 2.709 ? . 4_554 H(15) N(1) 3.362 ? . 4_554 H(15) C(15) 3.239 ? . . H(15) C(13) 3.267 ? . . H(15) C(18) 2.030 ? . . H(15) C(11) 3.388 ? . 3_756 H(15) C(5) 2.789 ? . 4_554 H(15) C(16) 2.022 ? . . H(15) C(10) 3.573 ? . 3_756 H(15) H(1) 3.136 ? . 1_655 H(15) H(6) 3.347 ? . 1_655 H(15) H(8) 3.046 ? . 3_756 H(15) H(9) 2.653 ? . 3_756 H(15) H(11) 3.437 ? . 4_554 H(15) H(13) 3.283 ? . 4_555 H(15) H(14) 2.328 ? . . H(15) H(16) 2.340 ? . . H(16) O(2) 3.016 ? . . H(16) N(1) 3.081 ? . . H(16) C(12) 2.665 ? . . H(16) C(14) 3.248 ? . . H(16) C(14) 3.203 ? . 4_555 H(16) C(15) 3.401 ? . 4_555 H(16) C(13) 2.037 ? . . H(16) C(7) 3.490 ? . 1_655 H(16) C(5) 3.226 ? . . H(16) C(16) 3.256 ? . . H(16) C(17) 2.037 ? . . H(16) H(6) 3.078 ? . 1_655 H(16) H(7) 3.425 ? . 1_655 H(16) H(10) 3.551 ? . . H(16) H(11) 2.592 ? . . H(16) H(12) 2.716 ? . 4_555 H(16) H(13) 3.100 ? . 4_555 H(16) H(15) 2.340 ? . . #============================================================================== # 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 #==============================================================================