# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_General _audit_creation_date 2012-12-17 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== data_opera1212a #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C39 H25 Cl3 N4 O3' _chemical_formula_moiety 'C39 H25 Cl3 N4 O3' _chemical_formula_weight 704.01 _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 7.599(5) _cell_length_b 7.984(5) _cell_length_c 27.611(15) _cell_angle_alpha 91.65(4) _cell_angle_beta 95.04(4) _cell_angle_gamma 108.88(5) _cell_volume 1575.9(17) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9400 _cell_measurement_theta_min 3.22 _cell_measurement_theta_max 68.11 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.483 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 724.00 _exptl_absorpt_coefficient_mu 3.027 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.445 _exptl_absorpt_correction_T_max 0.739 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 5.000 _diffrn_reflns_number 19443 _diffrn_reflns_av_R_equivalents 0.0977 _diffrn_reflns_theta_max 68.25 _diffrn_reflns_theta_full 68.25 _diffrn_measured_fraction_theta_max 0.957 _diffrn_measured_fraction_theta_full 0.957 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 32 _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 5525 _reflns_number_gt 1347 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1353 _refine_ls_wR_factor_ref 0.3902 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 5525 _refine_ls_number_parameters 442 _refine_ls_goodness_of_fit_ref 0.922 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1694P)^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 0.980 _refine_diff_density_min -0.650 _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 0.0181 0.0091 ; 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) ; O O 0.0492 0.0322 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0311 0.0180 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.3639 0.7018 ; 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 Cl1 Cl 0.5103(5) 1.0464(5) 0.25103(11) 0.0830(13) Uani 1.0 2 d . . . Cl2 Cl 0.5138(6) 0.7422(5) 0.30255(14) 0.1054(16) Uani 1.0 2 d . . . Cl41 Cl 0.6820(6) 0.8035(8) 0.21335(16) 0.142(3) Uani 1.0 2 d . . . O1 O 0.3030(11) 0.0797(11) 0.5034(3) 0.048(3) Uani 1.0 2 d . . . O3 O 1.0203(9) 0.4988(9) 0.2512(3) 0.041(2) Uani 1.0 2 d . . . O42 O 1.4181(11) 1.2002(10) -0.0036(3) 0.043(2) Uani 1.0 2 d . . . N1 N 1.2977(13) 0.9783(13) 0.0707(3) 0.036(3) Uani 1.0 2 d . . . N2 N 0.5202(13) 0.2175(13) 0.4299(4) 0.042(3) Uani 1.0 2 d . . . N27 N 1.1028(15) 0.2630(13) 0.2655(4) 0.065(4) Uani 1.0 2 d . . . N45 N 1.1877(14) 0.3430(13) 0.2236(4) 0.063(4) Uani 1.0 2 d . . . C1 C 0.3543(17) 0.0826(15) 0.4165(4) 0.035(3) Uani 1.0 2 d . . . C2 C 1.2799(15) 1.0427(15) -0.0145(4) 0.032(3) Uani 1.0 2 d . . . C3 C 1.2156(15) 0.9247(16) 0.0238(4) 0.037(3) Uani 1.0 2 d . . . C4 C 1.4282(16) 1.1418(16) 0.0836(4) 0.038(3) Uani 1.0 2 d . . . C5 C 1.0635(15) 0.8351(15) -0.0737(4) 0.035(3) Uani 1.0 2 d . . . C6 C 1.4843(15) 1.2581(16) 0.0433(5) 0.036(3) Uani 1.0 2 d . . . C7 C 0.5148(16) 0.2894(15) 0.5599(4) 0.038(3) Uani 1.0 2 d . . . C8 C 0.2368(17) 0.0147(16) 0.4570(5) 0.042(4) Uani 1.0 2 d . . . C9 C 0.0744(16) -0.1148(15) 0.4470(4) 0.039(3) Uani 1.0 2 d . . . C10 C 1.0716(14) 0.7695(14) 0.0102(4) 0.031(3) Uani 1.0 2 d . . . C11 C 0.7339(16) 0.4351(15) 0.4895(4) 0.040(3) Uani 1.0 2 d . . . C12 C 1.5134(15) 1.2103(15) 0.1284(4) 0.037(3) Uani 1.0 2 d . . . C13 C 0.1156(17) -0.1285(15) 0.3624(4) 0.044(4) Uani 1.0 2 d . . . C14 C 1.6454(15) 1.3746(16) 0.1390(4) 0.040(3) Uani 1.0 2 d . . . C15 C 1.6134(16) 1.4180(16) 0.0532(4) 0.043(3) Uani 1.0 2 d . . . C16 C 1.6975(15) 1.4873(15) 0.0998(5) 0.043(3) Uani 1.0 2 d . . . C17 C 0.6516(16) 0.2639(15) 0.3920(4) 0.040(3) Uani 1.0 2 d . . . C18 C 1.1219(14) 0.7528(14) 0.1819(4) 0.039(3) Uani 1.0 2 d . . . C19 C 0.6745(18) 0.4295(15) 0.5736(4) 0.050(4) Uani 1.0 2 d . . . C20 C 1.2558(15) 0.8490(16) 0.1092(4) 0.038(3) Uani 1.0 2 d . . . C21 C 0.9953(16) 0.7202(15) -0.0370(4) 0.046(4) Uani 1.0 2 d . . . C22 C 1.2034(15) 0.9906(16) -0.0607(4) 0.039(3) Uani 1.0 2 d . . . C23 C 0.0021(16) -0.1914(16) 0.4016(5) 0.055(4) Uani 1.0 2 d . . . C24 C 0.7594(16) 0.4158(14) 0.3217(4) 0.048(4) Uani 1.0 2 d . . . C26 C 1.1742(14) 0.6033(15) 0.1789(4) 0.036(3) Uani 1.0 2 d . . . C28 C 0.2829(16) 0.0050(15) 0.3720(4) 0.044(4) Uani 1.0 2 d . . . C29 C 0.7915(16) 0.5071(15) 0.5358(5) 0.048(4) Uani 1.0 2 d . . . C30 C 1.3107(15) 0.7018(16) 0.1059(4) 0.046(4) Uani 1.0 2 d . . . C31 C 1.2713(14) 0.5745(15) 0.1405(4) 0.046(4) Uani 1.0 2 d . . . C32 C 0.9118(15) 0.2246(14) 0.3574(4) 0.042(3) Uani 1.0 2 d . . . C33 C 1.1304(15) 0.4766(16) 0.2173(4) 0.040(3) Uani 1.0 2 d . . . C34 C 1.1585(14) 0.8777(15) 0.1461(4) 0.046(4) Uani 1.0 2 d . . . C35 C 0.8906(14) 0.3377(14) 0.3205(4) 0.035(3) Uani 1.0 2 d . . . C36 C 1.0142(17) 0.3626(16) 0.2803(4) 0.047(4) Uani 1.0 2 d . . . C37 C 0.7933(16) 0.1866(15) 0.3918(4) 0.046(4) Uani 1.0 2 d . . . C38 C 0.6394(15) 0.3793(14) 0.3561(4) 0.046(4) Uani 1.0 2 d . . . C39 C 0.643(2) 0.9006(18) 0.2633(5) 0.090(5) Uani 1.0 2 d . . . C43 C 0.4623(18) 0.2209(15) 0.5135(5) 0.040(3) Uani 1.0 2 d . . . C44 C 0.5843(16) 0.2971(15) 0.4753(4) 0.034(3) Uani 1.0 2 d . . . H5 H 1.0132 0.8052 -0.1067 0.0421 Uiso 1.0 2 calc R . . H7 H 0.4370 0.2378 0.5844 0.0454 Uiso 1.0 2 calc R . . H9 H 0.0033 -0.1573 0.4734 0.0471 Uiso 1.0 2 calc R . . H10 H 1.0224 0.6925 0.0349 0.0373 Uiso 1.0 2 calc R . . H11 H 0.8090 0.4896 0.4649 0.0482 Uiso 1.0 2 calc R . . H12 H 1.4784 1.1378 0.1549 0.0449 Uiso 1.0 2 calc R . . H13 H 0.0744 -0.1793 0.3301 0.0528 Uiso 1.0 2 calc R . . H14 H 1.7003 1.4120 0.1714 0.0484 Uiso 1.0 2 calc R . . H15 H 1.6507 1.4898 0.0267 0.0517 Uiso 1.0 2 calc R . . H16 H 1.7850 1.6037 0.1052 0.0513 Uiso 1.0 2 calc R . . H18 H 1.0596 0.7719 0.2089 0.0474 Uiso 1.0 2 calc R . . H19 H 0.7073 0.4741 0.6066 0.0598 Uiso 1.0 2 calc R . . H21 H 0.8982 0.6104 -0.0448 0.0550 Uiso 1.0 2 calc R . . H22 H 1.2501 1.0672 -0.0857 0.0469 Uiso 1.0 2 calc R . . H23 H -0.1166 -0.2813 0.3962 0.0662 Uiso 1.0 2 calc R . . H24 H 0.7508 0.4978 0.2981 0.0580 Uiso 1.0 2 calc R . . H28 H 0.3536 0.0458 0.3454 0.0526 Uiso 1.0 2 calc R . . H29 H 0.9038 0.6042 0.5431 0.0573 Uiso 1.0 2 calc R . . H30 H 1.3771 0.6861 0.0795 0.0549 Uiso 1.0 2 calc R . . H31 H 1.3090 0.4723 0.1382 0.0556 Uiso 1.0 2 calc R . . H32 H 1.0102 0.1755 0.3578 0.0501 Uiso 1.0 2 calc R . . H34 H 1.1173 0.9779 0.1476 0.0556 Uiso 1.0 2 calc R . . H37 H 0.8051 0.1076 0.4160 0.0556 Uiso 1.0 2 calc R . . H38 H 0.5448 0.4334 0.3558 0.0553 Uiso 1.0 2 calc R . . H39 H 0.7667 0.9706 0.2813 0.1075 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 Cl1 0.105(4) 0.085(3) 0.053(3) 0.022(3) 0.003(2) 0.017(2) Cl2 0.136(4) 0.102(4) 0.092(3) 0.054(3) 0.020(3) 0.022(3) Cl41 0.091(4) 0.222(6) 0.110(4) 0.051(4) 0.017(3) -0.055(4) O1 0.056(6) 0.047(6) 0.041(5) 0.011(5) 0.028(5) 0.018(5) O3 0.047(5) 0.054(6) 0.032(5) 0.021(5) 0.030(4) 0.025(4) O42 0.048(6) 0.046(6) 0.038(5) 0.017(5) 0.007(4) 0.010(4) N1 0.039(7) 0.047(7) 0.024(5) 0.013(6) 0.007(5) 0.011(5) N2 0.039(7) 0.049(7) 0.038(6) 0.008(6) 0.018(5) 0.011(5) N27 0.103(9) 0.064(8) 0.059(7) 0.056(7) 0.058(7) 0.033(6) N45 0.089(9) 0.069(8) 0.056(7) 0.045(7) 0.060(6) 0.042(6) C1 0.039(8) 0.032(8) 0.038(7) 0.012(7) 0.013(6) 0.015(6) C2 0.020(7) 0.035(8) 0.042(8) 0.007(6) 0.009(6) 0.015(6) C3 0.032(8) 0.040(9) 0.047(8) 0.022(7) 0.005(6) -0.001(7) C4 0.034(8) 0.042(9) 0.047(8) 0.022(7) 0.008(7) 0.007(7) C5 0.043(8) 0.048(9) 0.023(6) 0.024(7) 0.009(6) 0.017(6) C6 0.029(8) 0.028(8) 0.049(8) 0.007(7) 0.008(6) 0.007(7) C7 0.043(8) 0.044(9) 0.033(7) 0.019(7) 0.024(6) 0.012(6) C8 0.051(9) 0.037(9) 0.043(8) 0.019(7) 0.017(7) 0.016(7) C9 0.047(9) 0.026(8) 0.049(8) 0.007(7) 0.036(7) 0.025(6) C10 0.034(7) 0.026(8) 0.035(7) 0.011(6) 0.010(6) 0.014(6) C11 0.041(8) 0.043(9) 0.041(8) 0.013(7) 0.022(6) 0.010(7) C12 0.050(9) 0.036(8) 0.027(7) 0.012(7) 0.009(6) 0.003(6) C13 0.055(9) 0.048(9) 0.030(7) 0.015(7) 0.013(7) 0.019(6) C14 0.044(8) 0.048(9) 0.036(7) 0.023(7) 0.011(6) 0.004(7) C15 0.039(8) 0.046(9) 0.054(8) 0.024(7) 0.013(7) 0.020(7) C16 0.033(8) 0.030(8) 0.062(9) 0.006(7) 0.008(7) 0.007(7) C17 0.036(8) 0.041(8) 0.032(7) -0.005(7) 0.006(6) -0.002(6) C18 0.044(8) 0.052(9) 0.019(6) 0.007(7) 0.016(6) 0.011(6) C19 0.075(11) 0.044(9) 0.039(8) 0.032(8) -0.003(8) 0.007(7) C20 0.036(8) 0.052(9) 0.020(6) 0.006(7) 0.010(6) 0.000(6) C21 0.049(9) 0.042(8) 0.046(8) 0.017(7) -0.003(7) -0.004(7) C22 0.039(8) 0.045(9) 0.033(7) 0.012(7) 0.006(6) 0.007(6) C23 0.036(8) 0.048(9) 0.076(10) 0.003(7) 0.019(8) -0.004(8) C24 0.064(9) 0.051(9) 0.043(7) 0.027(8) 0.028(7) 0.042(7) C26 0.037(8) 0.040(8) 0.037(7) 0.018(7) 0.008(6) 0.009(6) C28 0.040(9) 0.041(9) 0.048(8) 0.007(7) 0.017(7) 0.000(7) C29 0.046(8) 0.051(9) 0.054(8) 0.020(7) 0.023(7) 0.017(7) C30 0.057(9) 0.053(9) 0.024(6) 0.011(8) 0.019(6) 0.003(6) C31 0.041(8) 0.050(9) 0.037(7) -0.007(7) 0.028(6) 0.002(7) C32 0.031(7) 0.049(9) 0.035(7) -0.000(7) -0.005(6) 0.013(6) C33 0.035(8) 0.057(10) 0.033(7) 0.016(7) 0.021(6) 0.010(7) C34 0.047(8) 0.054(9) 0.036(7) 0.011(7) 0.013(6) 0.016(7) C35 0.036(7) 0.038(8) 0.036(7) 0.012(7) 0.018(6) 0.010(6) C36 0.058(9) 0.044(9) 0.034(7) 0.011(8) 0.003(7) 0.015(7) C37 0.044(8) 0.055(9) 0.043(7) 0.012(7) 0.020(6) 0.024(7) C38 0.057(9) 0.060(9) 0.037(7) 0.032(7) 0.030(7) 0.026(7) C39 0.104(13) 0.077(11) 0.075(11) 0.014(11) 0.007(10) -0.012(10) C43 0.052(9) 0.020(8) 0.053(8) 0.018(7) 0.004(7) 0.011(7) C44 0.035(8) 0.033(9) 0.036(7) 0.012(7) 0.007(6) 0.008(6) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _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 Cl1 C39 1.794(18) yes . . Cl2 C39 1.791(14) yes . . Cl41 C39 1.656(16) yes . . O1 C8 1.359(14) yes . . O1 C43 1.362(13) yes . . O3 C33 1.354(14) yes . . O3 C36 1.361(14) yes . . O42 C2 1.358(12) yes . . O42 C6 1.358(14) yes . . N1 C3 1.380(14) yes . . N1 C4 1.374(14) yes . . N1 C20 1.484(14) yes . . N2 C1 1.379(13) yes . . N2 C17 1.481(15) yes . . N2 C44 1.366(14) yes . . N27 N45 1.440(14) yes . . N27 C36 1.275(19) yes . . N45 C33 1.287(18) yes . . C1 C8 1.496(17) yes . . C1 C28 1.345(15) yes . . C2 C3 1.447(16) yes . . C2 C22 1.349(15) yes . . C3 C10 1.377(14) yes . . C4 C6 1.472(17) yes . . C4 C12 1.355(15) yes . . C5 C21 1.404(15) yes . . C5 C22 1.362(14) yes . . C6 C15 1.338(15) yes . . C7 C19 1.372(15) yes . . C7 C43 1.352(15) yes . . C8 C9 1.329(14) yes . . C9 C23 1.364(16) yes . . C10 C21 1.372(15) yes . . C11 C29 1.360(16) yes . . C11 C44 1.321(14) yes . . C12 C14 1.374(14) yes . . C13 C23 1.445(17) yes . . C13 C28 1.368(14) yes . . C14 C16 1.427(16) yes . . C15 C16 1.398(16) yes . . C17 C37 1.404(19) yes . . C17 C38 1.390(16) yes . . C18 C26 1.377(18) yes . . C18 C34 1.405(15) yes . . C19 C29 1.451(17) yes . . C20 C30 1.372(19) yes . . C20 C34 1.368(16) yes . . C24 C35 1.338(19) yes . . C24 C38 1.346(16) yes . . C26 C31 1.396(16) yes . . C26 C33 1.472(16) yes . . C30 C31 1.395(16) yes . . C32 C35 1.414(16) yes . . C32 C37 1.339(16) yes . . C35 C36 1.494(16) yes . . C43 C44 1.478(17) yes . . C5 H5 0.950 no . . C7 H7 0.950 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C18 H18 0.950 no . . C19 H19 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C23 H23 0.950 no . . C24 H24 0.950 no . . C28 H28 0.950 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C31 H31 0.950 no . . C32 H32 0.950 no . . C34 H34 0.950 no . . C37 H37 0.950 no . . C38 H38 0.950 no . . C39 H39 1.000 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 C8 O1 C43 121.6(9) yes . . . C33 O3 C36 102.3(10) yes . . . C2 O42 C6 121.1(9) yes . . . C3 N1 C4 123.7(10) yes . . . C3 N1 C20 118.9(9) yes . . . C4 N1 C20 117.3(8) yes . . . C1 N2 C17 115.7(9) yes . . . C1 N2 C44 126.9(10) yes . . . C17 N2 C44 116.9(8) yes . . . N45 N27 C36 105.7(10) yes . . . N27 N45 C33 104.8(10) yes . . . N2 C1 C8 115.5(9) yes . . . N2 C1 C28 128.9(11) yes . . . C8 C1 C28 115.6(10) yes . . . O42 C2 C3 119.8(9) yes . . . O42 C2 C22 121.4(10) yes . . . C3 C2 C22 118.7(9) yes . . . N1 C3 C2 118.1(9) yes . . . N1 C3 C10 125.4(10) yes . . . C2 C3 C10 116.5(10) yes . . . N1 C4 C6 115.7(9) yes . . . N1 C4 C12 128.7(11) yes . . . C6 C4 C12 115.5(10) yes . . . C21 C5 C22 118.3(9) yes . . . O42 C6 C4 121.0(9) yes . . . O42 C6 C15 120.1(11) yes . . . C4 C6 C15 118.7(11) yes . . . C19 C7 C43 123.5(11) yes . . . O1 C8 C1 119.3(9) yes . . . O1 C8 C9 121.5(11) yes . . . C1 C8 C9 119.1(10) yes . . . C8 C9 C23 124.9(12) yes . . . C3 C10 C21 123.6(10) yes . . . C29 C11 C44 126.7(11) yes . . . C4 C12 C14 126.3(11) yes . . . C23 C13 C28 119.4(10) yes . . . C12 C14 C16 117.9(9) yes . . . C6 C15 C16 124.8(11) yes . . . C14 C16 C15 116.8(9) yes . . . N2 C17 C37 118.8(10) yes . . . N2 C17 C38 122.8(12) yes . . . C37 C17 C38 118.4(11) yes . . . C26 C18 C34 121.5(10) yes . . . C7 C19 C29 117.5(10) yes . . . N1 C20 C30 119.3(10) yes . . . N1 C20 C34 118.8(12) yes . . . C30 C20 C34 121.9(11) yes . . . C5 C21 C10 118.8(9) yes . . . C2 C22 C5 124.1(10) yes . . . C9 C23 C13 116.5(9) yes . . . C35 C24 C38 120.7(11) yes . . . C18 C26 C31 120.6(10) yes . . . C18 C26 C33 118.9(10) yes . . . C31 C26 C33 120.5(12) yes . . . C1 C28 C13 124.6(11) yes . . . C11 C29 C19 117.3(9) yes . . . C20 C30 C31 121.5(11) yes . . . C26 C31 C30 117.3(12) yes . . . C35 C32 C37 120.1(12) yes . . . O3 C33 N45 113.7(10) yes . . . O3 C33 C26 119.0(12) yes . . . N45 C33 C26 127.3(11) yes . . . C18 C34 C20 117.3(12) yes . . . C24 C35 C32 119.8(10) yes . . . C24 C35 C36 121.9(11) yes . . . C32 C35 C36 118.3(11) yes . . . O3 C36 N27 113.4(10) yes . . . O3 C36 C35 117.2(12) yes . . . N27 C36 C35 129.1(11) yes . . . C17 C37 C32 119.8(11) yes . . . C17 C38 C24 121.1(12) yes . . . Cl1 C39 Cl2 105.6(9) yes . . . Cl1 C39 Cl41 113.2(8) yes . . . Cl2 C39 Cl41 111.8(8) yes . . . O1 C43 C7 119.4(11) yes . . . O1 C43 C44 121.7(10) yes . . . C7 C43 C44 118.8(10) yes . . . N2 C44 C11 129.6(11) yes . . . N2 C44 C43 114.4(9) yes . . . C11 C44 C43 116.0(10) yes . . . C21 C5 H5 120.842 no . . . C22 C5 H5 120.845 no . . . C19 C7 H7 118.254 no . . . C43 C7 H7 118.263 no . . . C8 C9 H9 117.559 no . . . C23 C9 H9 117.540 no . . . C3 C10 H10 118.216 no . . . C21 C10 H10 118.230 no . . . C29 C11 H11 116.642 no . . . C44 C11 H11 116.647 no . . . C4 C12 H12 116.866 no . . . C14 C12 H12 116.882 no . . . C23 C13 H13 120.314 no . . . C28 C13 H13 120.322 no . . . C12 C14 H14 121.063 no . . . C16 C14 H14 121.078 no . . . C6 C15 H15 117.582 no . . . C16 C15 H15 117.576 no . . . C14 C16 H16 121.615 no . . . C15 C16 H16 121.619 no . . . C26 C18 H18 119.248 no . . . C34 C18 H18 119.245 no . . . C7 C19 H19 121.233 no . . . C29 C19 H19 121.232 no . . . C5 C21 H21 120.616 no . . . C10 C21 H21 120.601 no . . . C2 C22 H22 117.975 no . . . C5 C22 H22 117.974 no . . . C9 C23 H23 121.774 no . . . C13 C23 H23 121.766 no . . . C35 C24 H24 119.645 no . . . C38 C24 H24 119.660 no . . . C1 C28 H28 117.724 no . . . C13 C28 H28 117.720 no . . . C11 C29 H29 121.340 no . . . C19 C29 H29 121.335 no . . . C20 C30 H30 119.274 no . . . C31 C30 H30 119.274 no . . . C26 C31 H31 121.345 no . . . C30 C31 H31 121.361 no . . . C35 C32 H32 119.928 no . . . C37 C32 H32 119.932 no . . . C18 C34 H34 121.358 no . . . C20 C34 H34 121.367 no . . . C17 C37 H37 120.112 no . . . C32 C37 H37 120.110 no . . . C17 C38 H38 119.463 no . . . C24 C38 H38 119.454 no . . . Cl1 C39 H39 108.666 no . . . Cl2 C39 H39 108.658 no . . . Cl41 C39 H39 108.670 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 C8 O1 C43 C7 174.9(11) no . . . . C8 O1 C43 C44 -7.7(19) no . . . . C43 O1 C8 C1 8.7(18) no . . . . C43 O1 C8 C9 -175.1(11) no . . . . C33 O3 C36 N27 -2.3(10) no . . . . C33 O3 C36 C35 -175.6(7) no . . . . C36 O3 C33 N45 0.1(10) no . . . . C36 O3 C33 C26 -178.9(7) no . . . . C2 O42 C6 C4 8.8(17) no . . . . C2 O42 C6 C15 -176.4(11) no . . . . C6 O42 C2 C3 -6.9(17) no . . . . C6 O42 C2 C22 174.8(11) no . . . . C3 N1 C4 C6 -2.6(18) no . . . . C3 N1 C4 C12 177.9(12) no . . . . C4 N1 C3 C2 4.3(18) no . . . . C4 N1 C3 C10 -173.3(12) no . . . . C3 N1 C20 C30 64.4(13) no . . . . C3 N1 C20 C34 -113.8(11) no . . . . C20 N1 C3 C2 -170.5(10) no . . . . C20 N1 C3 C10 11.9(19) no . . . . C4 N1 C20 C30 -110.8(11) no . . . . C4 N1 C20 C34 71.1(13) no . . . . C20 N1 C4 C6 172.3(10) no . . . . C20 N1 C4 C12 -7(2) no . . . . C1 N2 C17 C37 -95.0(12) no . . . . C1 N2 C17 C38 84.1(13) no . . . . C17 N2 C1 C8 169.8(10) no . . . . C17 N2 C1 C28 -11.0(19) no . . . . C1 N2 C44 C11 -174.2(12) no . . . . C1 N2 C44 C43 2.9(19) no . . . . C44 N2 C1 C8 -1.8(19) no . . . . C44 N2 C1 C28 177.3(12) no . . . . C17 N2 C44 C11 14(2) no . . . . C17 N2 C44 C43 -168.7(10) no . . . . C44 N2 C17 C37 77.5(13) no . . . . C44 N2 C17 C38 -103.3(12) no . . . . N45 N27 C36 O3 3.3(11) no . . . . N45 N27 C36 C35 175.7(9) no . . . . C36 N27 N45 C33 -3.0(10) no . . . . N27 N45 C33 O3 1.8(10) no . . . . N27 N45 C33 C26 -179.3(8) no . . . . N2 C1 C8 O1 -4.0(18) no . . . . N2 C1 C8 C9 179.7(11) no . . . . N2 C1 C28 C13 -179.7(12) no . . . . C8 C1 C28 C13 -1(2) no . . . . C28 C1 C8 O1 176.7(12) no . . . . C28 C1 C8 C9 0.4(19) no . . . . O42 C2 C3 N1 0.5(18) no . . . . O42 C2 C3 C10 178.2(10) no . . . . O42 C2 C22 C5 -179.3(11) no . . . . C3 C2 C22 C5 2(2) no . . . . C22 C2 C3 N1 178.8(11) no . . . . C22 C2 C3 C10 -3.4(18) no . . . . N1 C3 C10 C21 -179.2(11) no . . . . C2 C3 C10 C21 3.2(19) no . . . . N1 C4 C6 O42 -4.0(18) no . . . . N1 C4 C6 C15 -178.8(11) no . . . . N1 C4 C12 C14 179.1(12) no . . . . C6 C4 C12 C14 -0(2) no . . . . C12 C4 C6 O42 175.7(11) no . . . . C12 C4 C6 C15 0.8(18) no . . . . C21 C5 C22 C2 -1(2) no . . . . C22 C5 C21 C10 0.3(19) no . . . . O42 C6 C15 C16 -176.8(11) no . . . . C4 C6 C15 C16 -2(2) no . . . . C19 C7 C43 O1 178.9(12) no . . . . C19 C7 C43 C44 1(2) no . . . . C43 C7 C19 C29 0(2) no . . . . O1 C8 C9 C23 -177.4(11) no . . . . C1 C8 C9 C23 -1(2) no . . . . C8 C9 C23 C13 2(2) no . . . . C3 C10 C21 C5 -2(2) no . . . . C29 C11 C44 N2 -179.2(13) no . . . . C29 C11 C44 C43 4(2) no . . . . C44 C11 C29 C19 -2(2) no . . . . C4 C12 C14 C16 1(2) no . . . . C23 C13 C28 C1 1(2) no . . . . C28 C13 C23 C9 -2.0(19) no . . . . C12 C14 C16 C15 -2.1(18) no . . . . C6 C15 C16 C14 3(2) no . . . . N2 C17 C37 C32 179.0(8) no . . . . N2 C17 C38 C24 -178.8(8) no . . . . C37 C17 C38 C24 0.4(14) no . . . . C38 C17 C37 C32 -0.2(14) no . . . . C26 C18 C34 C20 -2.9(13) no . . . . C34 C18 C26 C31 2.1(13) no . . . . C34 C18 C26 C33 -179.5(8) no . . . . C7 C19 C29 C11 0.1(19) no . . . . N1 C20 C30 C31 -178.7(7) no . . . . N1 C20 C34 C18 -179.8(7) no . . . . C30 C20 C34 C18 2.1(13) no . . . . C34 C20 C30 C31 -0.6(14) no . . . . C35 C24 C38 C17 1.9(14) no . . . . C38 C24 C35 C32 -4.2(14) no . . . . C38 C24 C35 C36 174.3(8) no . . . . C18 C26 C31 C30 -0.5(13) no . . . . C18 C26 C33 O3 8.0(13) no . . . . C18 C26 C33 N45 -170.8(9) no . . . . C31 C26 C33 O3 -173.5(8) no . . . . C31 C26 C33 N45 7.6(14) no . . . . C33 C26 C31 C30 -178.9(8) no . . . . C20 C30 C31 C26 -0.3(13) no . . . . C35 C32 C37 C17 -2.0(14) no . . . . C37 C32 C35 C24 4.3(13) no . . . . C37 C32 C35 C36 -174.2(8) no . . . . C24 C35 C36 O3 15.2(13) no . . . . C24 C35 C36 N27 -156.9(10) no . . . . C32 C35 C36 O3 -166.3(8) no . . . . C32 C35 C36 N27 21.6(15) no . . . . O1 C43 C44 N2 1.8(18) no . . . . O1 C43 C44 C11 179.3(11) no . . . . C7 C43 C44 N2 179.3(12) no . . . . C7 C43 C44 C11 -3.2(19) 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 O1 N2 2.758(12) no . . O3 C18 2.799(12) no . . O3 C24 2.840(13) no . . O42 N1 2.771(12) no . . N27 C32 3.007(15) no . . N45 C31 2.969(15) no . . C1 C23 2.843(15) no . . C1 C37 3.305(17) no . . C1 C38 3.261(15) no . . C1 C43 2.815(16) no . . C2 C4 2.827(15) no . . C2 C15 3.582(15) no . . C2 C21 2.786(14) no . . C3 C5 2.811(15) no . . C3 C6 2.784(15) no . . C3 C30 3.099(17) no . . C3 C34 3.458(16) no . . C4 C16 2.848(15) no . . C4 C30 3.422(18) no . . C4 C34 3.109(15) no . . C6 C14 2.811(15) no . . C7 C8 3.597(15) no . . C7 C11 2.710(16) no . . C8 C13 2.776(15) no . . C8 C44 2.857(15) no . . C9 C28 2.724(17) no . . C9 C43 3.592(15) no . . C10 C20 2.911(14) no . . C10 C22 2.711(15) no . . C10 C30 3.232(16) no . . C11 C17 2.907(15) no . . C11 C37 3.451(17) no . . C12 C15 2.700(16) no . . C12 C20 2.917(15) no . . C12 C34 3.200(14) no . . C17 C28 2.888(14) no . . C17 C35 2.747(16) no . . C18 C30 2.737(16) no . . C19 C44 2.826(16) no . . C20 C26 2.752(16) no . . C24 C37 2.753(16) no . . C26 C36 3.522(16) no . . C28 C38 3.392(14) no . . C29 C43 2.794(15) no . . C31 C34 2.822(19) no . . C32 C38 2.731(18) no . . C33 C35 3.529(15) no . . C37 C44 3.171(18) no . . C38 C44 3.411(15) no . . Cl1 C18 3.482(10) no . 1_455 Cl1 C24 3.391(11) no . 1_565 Cl1 C35 3.444(10) no . 1_565 Cl41 C31 3.481(10) no . 1_455 O1 N2 3.565(14) no . 2_656 O1 C9 3.371(16) no . 2_556 O1 C43 3.466(18) no . 2_656 O1 C44 3.436(17) no . 2_656 O42 N1 3.561(14) no . 2_875 O42 C2 3.465(16) no . 2_875 O42 C3 3.330(16) no . 2_875 O42 C15 3.447(16) no . 2_885 O42 C30 3.598(14) no . 2_875 N1 O42 3.561(14) no . 2_875 N1 C5 3.526(17) no . 2_775 N2 O1 3.565(14) no . 2_656 N2 C19 3.581(19) no . 2_666 C1 C7 3.484(19) no . 2_656 C2 O42 3.465(16) no . 2_875 C2 C6 3.540(19) no . 2_875 C2 C10 3.469(18) no . 2_775 C2 C21 3.593(19) no . 2_775 C3 O42 3.330(16) no . 2_875 C4 C22 3.397(19) no . 2_875 C5 N1 3.526(17) no . 2_775 C6 C2 3.540(19) no . 2_875 C6 C22 3.56(2) no . 2_875 C7 C1 3.484(19) no . 2_656 C7 C8 3.57(2) no . 2_656 C7 C11 3.561(19) no . 2_666 C8 C7 3.57(2) no . 2_656 C8 C43 3.46(2) no . 2_656 C9 O1 3.371(16) no . 2_556 C10 C2 3.469(18) no . 2_775 C10 C22 3.595(18) no . 2_775 C11 C7 3.561(19) no . 2_666 C11 C43 3.52(2) no . 2_666 C15 O42 3.447(16) no . 2_885 C15 C21 3.548(19) no . 2_875 C18 Cl1 3.482(10) no . 1_655 C19 N2 3.581(19) no . 2_666 C19 C23 3.60(2) no . 2_656 C19 C44 3.60(2) no . 2_666 C21 C2 3.593(19) no . 2_775 C21 C15 3.548(19) no . 2_875 C22 C4 3.397(19) no . 2_875 C22 C6 3.56(2) no . 2_875 C22 C10 3.595(18) no . 2_775 C23 C19 3.60(2) no . 2_656 C24 Cl1 3.391(11) no . 1_545 C29 C43 3.57(2) no . 2_666 C30 O42 3.598(14) no . 2_875 C31 Cl41 3.481(10) no . 1_655 C32 C39 3.588(16) no . 1_545 C35 Cl1 3.444(10) no . 1_545 C39 C32 3.588(16) no . 1_565 C43 O1 3.466(18) no . 2_656 C43 C8 3.46(2) no . 2_656 C43 C11 3.52(2) no . 2_666 C43 C29 3.57(2) no . 2_666 C44 O1 3.436(17) no . 2_656 C44 C19 3.60(2) no . 2_666 O1 H7 2.4957 no . . O1 H9 2.4988 no . . O3 H18 2.4487 no . . O3 H24 2.5155 no . . O42 H15 2.4810 no . . O42 H22 2.5230 no . . N1 H10 2.6420 no . . N1 H12 2.6538 no . . N1 H30 2.6040 no . . N1 H34 2.6239 no . . N2 H11 2.6253 no . . N2 H28 2.6623 no . . N2 H37 2.6385 no . . N2 H38 2.6924 no . . N27 H32 2.7527 no . . N45 H31 2.7174 no . . C1 H9 3.2940 no . . C1 H13 3.2446 no . . C1 H37 3.3677 no . . C1 H38 3.2901 no . . C2 H5 3.2435 no . . C2 H10 3.2637 no . . C3 H21 3.2729 no . . C3 H22 3.2624 no . . C3 H30 2.9734 no . . C4 H14 3.2779 no . . C4 H15 3.2749 no . . C4 H30 3.5289 no . . C4 H34 3.0463 no . . C5 H10 3.2426 no . . C6 H12 3.2538 no . . C6 H16 3.2732 no . . C7 H29 3.2816 no . . C8 H23 3.2388 no . . C8 H28 3.2738 no . . C9 H13 3.2522 no . . C10 H5 3.2539 no . . C10 H30 3.1272 no . . C11 H19 3.2683 no . . C11 H37 3.4722 no . . C12 H16 3.2690 no . . C12 H34 3.0830 no . . C13 H9 3.2478 no . . C14 H15 3.2605 no . . C15 H14 3.2773 no . . C16 H12 3.2482 no . . C17 H11 2.5891 no . . C17 H24 3.2379 no . . C17 H28 2.5728 no . . C17 H32 3.2363 no . . C18 H12 3.5276 no . . C18 H31 3.2713 no . . C19 H11 3.2539 no . . C20 H10 2.5863 no . . C20 H12 2.5896 no . . C20 H18 3.2257 no . . C20 H31 3.2733 no . . C21 H22 3.2287 no . . C22 H21 3.2383 no . . C23 H28 3.2791 no . . C24 H32 3.2331 no . . C26 H30 3.2455 no . . C26 H34 3.2860 no . . C28 H23 3.2925 no . . C28 H38 3.4204 no . . C29 H7 3.2750 no . . C30 H10 2.7891 no . . C30 H12 3.4824 no . . C30 H34 3.2546 no . . C31 H18 3.2609 no . . C32 H24 3.2426 no . . C33 H18 2.5946 no . . C33 H31 2.6765 no . . C34 H10 3.2982 no . . C34 H12 2.6235 no . . C34 H30 3.2411 no . . C35 H37 3.2499 no . . C35 H38 3.1846 no . . C36 H24 2.6369 no . . C36 H32 2.6437 no . . C37 H11 3.0708 no . . C37 H28 3.2865 no . . C37 H38 3.2603 no . . C38 H11 3.1459 no . . C38 H28 2.8275 no . . C38 H37 3.2621 no . . C43 H11 3.2362 no . . C43 H19 3.2529 no . . C44 H7 3.2965 no . . C44 H29 3.2389 no . . C44 H37 3.1266 no . . C44 H38 3.5235 no . . H5 H21 2.3751 no . . H5 H22 2.2947 no . . H7 H19 2.3147 no . . H9 H23 2.3037 no . . H10 H21 2.3057 no . . H10 H30 2.8791 no . . H11 H29 2.2811 no . . H11 H37 3.2901 no . . H11 H38 3.4038 no . . H12 H14 2.2943 no . . H12 H34 2.6116 no . . H13 H23 2.4249 no . . H13 H28 2.2893 no . . H14 H16 2.4157 no . . H15 H16 2.3367 no . . H18 H34 2.3637 no . . H19 H29 2.4381 no . . H24 H38 2.2834 no . . H28 H38 2.9557 no . . H30 H31 2.3542 no . . H32 H37 2.2902 no . . Cl1 H12 2.7837 no . 1_455 Cl1 H18 3.4901 no . 1_455 Cl1 H28 2.9589 no . 1_565 Cl2 H7 3.1053 no . 2_666 Cl2 H19 3.3482 no . 2_666 Cl2 H24 3.0600 no . . Cl2 H28 3.2794 no . 1_565 Cl2 H38 2.9694 no . . Cl41 H14 3.3507 no . 1_445 Cl41 H18 2.9735 no . . Cl41 H24 3.5564 no . . O1 H9 2.7172 no . 2_556 O1 H29 3.5897 no . 2_666 O1 H37 2.7520 no . 2_656 O3 H13 3.2183 no . 1_665 O3 H14 3.0208 no . 1_445 O42 H15 2.7699 no . 2_885 O42 H21 3.5565 no . 2_775 O42 H30 2.7206 no . 2_875 N1 H5 3.5367 no . 2_775 N1 H22 3.5605 no . 2_875 N2 H19 3.5566 no . 2_666 N27 H39 2.9258 no . 1_545 N45 H5 3.4471 no . 2_765 N45 H34 3.4093 no . 1_545 C1 H7 3.4183 no . 2_656 C1 H32 3.2544 no . 1_455 C2 H30 3.4777 no . 2_875 C4 H22 3.3738 no . 2_875 C4 H31 3.4073 no . 1_565 C5 H31 3.4019 no . 2_765 C5 H34 3.0474 no . 2_775 C6 H15 3.1699 no . 2_885 C6 H21 3.3980 no . 2_775 C7 H11 3.4955 no . 2_666 C7 H23 3.3392 no . 2_556 C7 H37 3.4377 no . 2_656 C7 H38 3.3249 no . 2_666 C8 H9 3.1866 no . 2_556 C8 H29 3.5353 no . 2_666 C8 H32 3.5931 no . 1_455 C9 H9 3.2694 no . 2_556 C9 H11 3.2294 no . 1_445 C9 H29 3.5804 no . 1_445 C9 H32 3.5378 no . 1_455 C9 H37 3.1939 no . 1_455 C10 H15 3.3338 no . 1_445 C10 H15 3.5862 no . 2_875 C10 H16 3.5646 no . 1_445 C10 H21 3.2773 no . 2_765 C11 H9 3.3037 no . 1_665 C11 H9 3.5483 no . 2_656 C11 H11 3.4422 no . 2_766 C11 H23 3.5002 no . 1_665 C11 H29 3.0773 no . 2_766 C12 H22 3.5109 no . 2_875 C12 H31 3.0008 no . 1_565 C13 H19 3.5353 no . 2_656 C13 H32 2.7932 no . 1_455 C14 H5 3.5112 no . 2_875 C14 H31 2.9027 no . 1_565 C15 H10 3.2638 no . 1_665 C15 H15 3.1165 no . 2_885 C15 H30 3.3100 no . 1_565 C15 H31 3.5463 no . 1_565 C16 H10 3.2134 no . 1_665 C16 H22 3.4864 no . 2_885 C16 H30 3.3281 no . 1_565 C16 H31 3.1897 no . 1_565 C17 H23 3.4790 no . 1_665 C17 H29 3.5021 no . 2_766 C18 H14 3.4496 no . 1_445 C18 H16 3.0648 no . 1_445 C19 H38 3.0664 no . 2_666 C20 H16 3.4689 no . 1_445 C21 H10 3.2562 no . 2_765 C21 H15 3.3488 no . 1_445 C21 H15 3.5970 no . 2_875 C21 H31 3.4388 no . 2_765 C22 H10 3.5737 no . 2_775 C22 H16 3.4746 no . 2_885 C22 H30 3.4835 no . 2_875 C22 H34 3.3417 no . 2_775 C23 H7 3.2947 no . 2_556 C23 H11 3.1590 no . 1_445 C23 H32 3.1849 no . 1_455 C23 H37 3.2330 no . 1_455 C24 H13 3.3296 no . 1_665 C24 H23 2.9767 no . 1_665 C26 H5 3.5708 no . 2_765 C26 H14 3.4110 no . 1_445 C26 H16 3.4403 no . 1_445 C28 H7 3.4773 no . 2_656 C28 H32 2.8305 no . 1_455 C29 H9 3.2719 no . 1_665 C29 H11 3.0294 no . 2_766 C30 H21 2.8815 no . 2_765 C30 H22 3.3549 no . 2_875 C31 H5 3.1581 no . 2_765 C31 H21 2.9615 no . 2_765 C32 H19 3.1631 no . 2_766 C32 H29 3.0409 no . 2_766 C32 H39 2.7647 no . 1_545 C33 H14 3.2699 no . 1_445 C34 H5 3.3682 no . 2_775 C34 H16 3.0654 no . 1_445 C34 H22 3.5553 no . 2_775 C35 H19 3.3801 no . 2_766 C35 H39 2.9151 no . 1_545 C36 H19 3.5720 no . 2_766 C36 H39 3.0883 no . 1_545 C37 H7 3.3869 no . 2_656 C37 H29 2.8165 no . 2_766 C37 H39 3.4182 no . 1_545 C38 H19 3.4306 no . 2_666 C38 H23 2.8673 no . 1_665 C43 H9 3.4616 no . 2_556 C43 H37 3.5121 no . 2_656 H5 N1 3.5367 no . 2_775 H5 N45 3.4471 no . 2_765 H5 C14 3.5112 no . 2_875 H5 C26 3.5708 no . 2_765 H5 C31 3.1581 no . 2_765 H5 C34 3.3682 no . 2_775 H5 H31 2.7679 no . 2_765 H5 H34 2.5063 no . 2_775 H7 Cl2 3.1053 no . 2_666 H7 C1 3.4183 no . 2_656 H7 C23 3.2947 no . 2_556 H7 C28 3.4773 no . 2_656 H7 C37 3.3869 no . 2_656 H7 H9 3.4299 no . 2_556 H7 H11 3.5265 no . 2_666 H7 H23 2.6650 no . 2_556 H7 H37 2.7753 no . 2_656 H7 H38 3.0192 no . 2_666 H9 O1 2.7172 no . 2_556 H9 C8 3.1866 no . 2_556 H9 C9 3.2694 no . 2_556 H9 C11 3.3037 no . 1_445 H9 C11 3.5483 no . 2_656 H9 C29 3.2719 no . 1_445 H9 C43 3.4616 no . 2_556 H9 H7 3.4299 no . 2_556 H9 H9 2.8909 no . 2_556 H9 H11 2.7184 no . 1_445 H9 H29 2.7273 no . 1_445 H9 H37 3.3292 no . 1_455 H9 H37 3.2221 no . 2_656 H10 C15 3.2638 no . 1_445 H10 C16 3.2134 no . 1_445 H10 C21 3.2562 no . 2_765 H10 C22 3.5737 no . 2_775 H10 H10 3.4849 no . 2_765 H10 H15 2.7488 no . 1_445 H10 H16 2.7181 no . 1_445 H10 H21 2.6901 no . 2_765 H10 H22 3.5858 no . 2_775 H11 C7 3.4955 no . 2_666 H11 C9 3.2294 no . 1_665 H11 C11 3.4422 no . 2_766 H11 C23 3.1590 no . 1_665 H11 C29 3.0294 no . 2_766 H11 H7 3.5265 no . 2_666 H11 H9 2.7184 no . 1_665 H11 H11 3.3006 no . 2_766 H11 H23 2.6432 no . 1_665 H11 H29 2.5509 no . 2_766 H12 Cl1 2.7837 no . 1_655 H12 H31 3.3464 no . 1_565 H13 O3 3.2183 no . 1_445 H13 C24 3.3296 no . 1_445 H13 H18 3.3475 no . 1_445 H13 H24 2.9764 no . 1_445 H13 H32 3.1115 no . 1_455 H13 H39 3.1738 no . 1_445 H14 Cl41 3.3507 no . 1_665 H14 O3 3.0208 no . 1_665 H14 C18 3.4496 no . 1_665 H14 C26 3.4110 no . 1_665 H14 C33 3.2699 no . 1_665 H14 H18 3.3219 no . 1_665 H14 H24 3.5078 no . 1_665 H14 H31 3.2236 no . 1_565 H15 O42 2.7699 no . 2_885 H15 C6 3.1699 no . 2_885 H15 C10 3.3338 no . 1_665 H15 C10 3.5862 no . 2_875 H15 C15 3.1165 no . 2_885 H15 C21 3.3488 no . 1_665 H15 C21 3.5970 no . 2_875 H15 H10 2.7488 no . 1_665 H15 H15 2.6661 no . 2_885 H15 H21 2.8194 no . 1_665 H15 H30 3.3781 no . 1_565 H15 H30 3.1733 no . 2_875 H16 C10 3.5646 no . 1_665 H16 C18 3.0648 no . 1_665 H16 C20 3.4689 no . 1_665 H16 C22 3.4746 no . 2_885 H16 C26 3.4403 no . 1_665 H16 C34 3.0654 no . 1_665 H16 H10 2.7181 no . 1_665 H16 H18 3.3575 no . 1_665 H16 H22 2.7885 no . 2_885 H16 H30 3.3918 no . 1_565 H16 H34 3.3277 no . 1_665 H18 Cl1 3.4901 no . 1_655 H18 Cl41 2.9735 no . . H18 H13 3.3475 no . 1_665 H18 H14 3.3219 no . 1_445 H18 H16 3.3575 no . 1_445 H19 Cl2 3.3482 no . 2_666 H19 N2 3.5566 no . 2_666 H19 C13 3.5353 no . 2_656 H19 C32 3.1631 no . 2_766 H19 C35 3.3801 no . 2_766 H19 C36 3.5720 no . 2_766 H19 C38 3.4306 no . 2_666 H19 H32 2.9973 no . 2_766 H19 H38 2.5520 no . 2_666 H21 O42 3.5565 no . 2_775 H21 C6 3.3980 no . 2_775 H21 C10 3.2773 no . 2_765 H21 C30 2.8815 no . 2_765 H21 C31 2.9615 no . 2_765 H21 H10 2.6901 no . 2_765 H21 H15 2.8194 no . 1_445 H21 H30 2.6851 no . 2_765 H21 H31 2.8417 no . 2_765 H22 N1 3.5605 no . 2_875 H22 C4 3.3738 no . 2_875 H22 C12 3.5109 no . 2_875 H22 C16 3.4864 no . 2_885 H22 C30 3.3549 no . 2_875 H22 C34 3.5553 no . 2_775 H22 H10 3.5858 no . 2_775 H22 H16 2.7885 no . 2_885 H22 H30 2.8668 no . 2_875 H22 H34 3.0536 no . 2_775 H23 C7 3.3392 no . 2_556 H23 C11 3.5002 no . 1_445 H23 C17 3.4790 no . 1_445 H23 C24 2.9767 no . 1_445 H23 C38 2.8673 no . 1_445 H23 H7 2.6650 no . 2_556 H23 H11 2.6432 no . 1_445 H23 H24 3.0905 no . 1_445 H23 H37 3.3826 no . 1_455 H23 H38 2.9343 no . 1_445 H24 Cl2 3.0600 no . . H24 Cl41 3.5564 no . . H24 H13 2.9764 no . 1_665 H24 H14 3.5078 no . 1_445 H24 H23 3.0905 no . 1_665 H28 Cl1 2.9589 no . 1_545 H28 Cl2 3.2794 no . 1_545 H28 H32 3.1437 no . 1_455 H29 O1 3.5897 no . 2_666 H29 C8 3.5353 no . 2_666 H29 C9 3.5804 no . 1_665 H29 C11 3.0773 no . 2_766 H29 C17 3.5021 no . 2_766 H29 C32 3.0409 no . 2_766 H29 C37 2.8165 no . 2_766 H29 H9 2.7273 no . 1_665 H29 H11 2.5509 no . 2_766 H29 H29 3.5393 no . 2_766 H29 H32 3.1094 no . 2_766 H29 H37 2.7537 no . 2_766 H30 O42 2.7206 no . 2_875 H30 C2 3.4777 no . 2_875 H30 C15 3.3100 no . 1_545 H30 C16 3.3281 no . 1_545 H30 C22 3.4835 no . 2_875 H30 H15 3.3781 no . 1_545 H30 H15 3.1733 no . 2_875 H30 H16 3.3918 no . 1_545 H30 H21 2.6851 no . 2_765 H30 H22 2.8668 no . 2_875 H31 C4 3.4073 no . 1_545 H31 C5 3.4019 no . 2_765 H31 C12 3.0008 no . 1_545 H31 C14 2.9027 no . 1_545 H31 C15 3.5463 no . 1_545 H31 C16 3.1897 no . 1_545 H31 C21 3.4388 no . 2_765 H31 H5 2.7679 no . 2_765 H31 H12 3.3464 no . 1_545 H31 H14 3.2236 no . 1_545 H31 H21 2.8417 no . 2_765 H32 C1 3.2544 no . 1_655 H32 C8 3.5931 no . 1_655 H32 C9 3.5378 no . 1_655 H32 C13 2.7932 no . 1_655 H32 C23 3.1849 no . 1_655 H32 C28 2.8305 no . 1_655 H32 H13 3.1115 no . 1_655 H32 H19 2.9973 no . 2_766 H32 H28 3.1437 no . 1_655 H32 H29 3.1094 no . 2_766 H32 H39 2.7787 no . 1_545 H34 N45 3.4093 no . 1_565 H34 C5 3.0474 no . 2_775 H34 C22 3.3417 no . 2_775 H34 H5 2.5063 no . 2_775 H34 H16 3.3277 no . 1_445 H34 H22 3.0536 no . 2_775 H37 O1 2.7520 no . 2_656 H37 C7 3.4377 no . 2_656 H37 C9 3.1939 no . 1_655 H37 C23 3.2330 no . 1_655 H37 C43 3.5121 no . 2_656 H37 H7 2.7753 no . 2_656 H37 H9 3.3292 no . 1_655 H37 H9 3.2221 no . 2_656 H37 H23 3.3826 no . 1_655 H37 H29 2.7537 no . 2_766 H38 Cl2 2.9694 no . . H38 C7 3.3249 no . 2_666 H38 C19 3.0664 no . 2_666 H38 H7 3.0192 no . 2_666 H38 H19 2.5520 no . 2_666 H38 H23 2.9343 no . 1_665 H39 N27 2.9258 no . 1_565 H39 C32 2.7647 no . 1_565 H39 C35 2.9151 no . 1_565 H39 C36 3.0883 no . 1_565 H39 C37 3.4182 no . 1_565 H39 H13 3.1738 no . 1_665 H39 H32 2.7787 no . 1_565 #============================================================================== #============================================================================== # 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 #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 937718'