# Electronic Supplementary Material (ESI) for Chemical Communications # 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_3_Co-ampord-OH-Me2Im #TrackingRef 'CIF_of_3.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C52 H40 Cl6 Co N7 O3' _chemical_formula_moiety 'C52 H40 Cl6 Co N7 O3' _chemical_formula_weight 1082.58 _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 10.7642(5) _cell_length_b 20.7043(12) _cell_length_c 22.5542(12) _cell_angle_alpha 90.0000 _cell_angle_beta 96.087(3) _cell_angle_gamma 90.0000 _cell_volume 4998.2(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9685 _cell_measurement_theta_min 3.09 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 293 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.140 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.090 _exptl_crystal_density_diffrn 1.439 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2216.00 _exptl_absorpt_coefficient_mu 0.715 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.694 _exptl_absorpt_correction_T_max 0.938 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 31876 _diffrn_reflns_av_R_equivalents 0.0556 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measured_fraction_theta_full 0.989 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _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 8709 _reflns_number_gt 5526 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0777 _refine_ls_wR_factor_ref 0.1395 _refine_ls_number_restraints 274 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 8708 _refine_ls_number_parameters 757 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0008P)^2^+11.8684P] 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 0.002 _refine_diff_density_max 0.430 _refine_diff_density_min -0.400 _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) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Co Co 0.3494 0.9721 ; 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 Co1 Co 0.67278(6) 0.06758(3) 0.79080(3) 0.0492(2) Uani 1.0 4 d . . . Cl1A Cl 0.0495(15) 0.2017(9) 0.5302(10) 0.122(3) Uani 0.5000 4 d . . . Cl1B Cl 0.0755(18) 0.2141(10) 0.5406(12) 0.163(6) Uani 0.5000 4 d . . . Cl2A Cl 0.2934(12) 0.2082(6) 0.5845(6) 0.194(5) Uani 0.5000 4 d . . . Cl2B Cl 0.3181(10) 0.1618(6) 0.5841(7) 0.183(5) Uani 0.5000 4 d . . . Cl3A Cl 0.220(3) 0.1191(9) 0.4899(8) 0.192(6) Uani 0.5000 4 d . . . Cl3B Cl 0.1977(19) 0.1175(7) 0.4706(6) 0.132(4) Uani 0.5000 4 d . . . Cl4A Cl 0.514(3) 0.2076(8) 0.4580(10) 0.172(5) Uani 0.5000 4 d . . . Cl4B Cl 0.505(2) 0.2308(8) 0.4743(10) 0.172(5) Uani 0.5000 4 d . . . Cl5A Cl 0.5978(17) 0.2581(10) 0.3581(9) 0.205(7) Uani 0.5000 4 d . . . Cl5B Cl 0.5238(17) 0.2723(9) 0.3531(8) 0.196(6) Uani 0.5000 4 d . . . Cl6A Cl 0.7085(17) 0.3046(12) 0.4673(12) 0.237(5) Uani 0.5000 4 d . . . Cl6B Cl 0.7381(17) 0.2862(14) 0.4476(13) 0.250(6) Uani 0.5000 4 d . . . O1 O 1.0501(5) 0.0587(3) 0.6275(2) 0.0880(14) Uani 1.0 4 d . . . O2 O 0.9280(4) 0.0722(2) 0.90991(19) 0.0775(12) Uani 1.0 4 d . . . O3 O 0.8593(3) 0.06968(15) 0.79110(13) 0.0461(8) Uani 1.0 4 d . . . N1 N 0.6544(4) 0.13162(19) 0.72742(18) 0.0487(11) Uani 1.0 4 d . . . N2 N 0.6849(4) 0.1352(2) 0.84884(19) 0.0545(12) Uani 1.0 4 d . . . N3 N 0.6893(4) 0.0037(2) 0.85370(19) 0.0521(11) Uani 1.0 4 d . . . N4 N 0.6577(4) -0.00101(19) 0.73224(18) 0.0470(10) Uani 1.0 4 d . . . N5 N 0.8630(4) 0.0628(2) 0.66783(19) 0.0542(11) Uani 1.0 4 d . . . N6A N 0.4832(4) 0.0655(3) 0.78342(18) 0.0483(15) Uani 0.7500 4 d . . . N6B N 0.4913(10) 0.0673(10) 0.8084(6) 0.045(3) Uani 0.2500 4 d . . . N7A N 0.2879(4) 0.0652(3) 0.79624(18) 0.0688(15) Uani 0.7500 4 d . . . N7B N 0.2907(10) 0.0674(8) 0.8032(5) 0.069(3) Uani 0.2500 4 d . . . C1 C 0.6672(5) 0.1222(3) 0.6693(3) 0.0501(13) Uani 1.0 4 d . . . C2 C 0.6218(6) 0.1754(3) 0.6353(3) 0.0625(15) Uani 1.0 4 d . . . C3 C 0.5767(6) 0.2185(3) 0.6743(3) 0.0632(16) Uani 1.0 4 d . . . C4 C 0.5997(5) 0.1922(3) 0.7315(3) 0.0541(14) Uani 1.0 4 d . . . C5 C 0.5875(5) 0.2224(3) 0.7860(3) 0.0600(15) Uani 1.0 4 d . . . C6 C 0.5342(6) 0.2880(3) 0.7873(3) 0.0645(16) Uani 1.0 4 d . . . C7 C 0.4293(7) 0.2984(4) 0.8147(4) 0.092(3) Uani 1.0 4 d . . . C8 C 0.3828(9) 0.3619(5) 0.8195(4) 0.116(3) Uani 1.0 4 d . . . C9 C 0.4430(10) 0.4126(5) 0.7981(5) 0.114(4) Uani 1.0 4 d . . . C10 C 0.5451(9) 0.4024(4) 0.7705(4) 0.109(3) Uani 1.0 4 d . . . C11 C 0.5899(7) 0.3407(4) 0.7655(4) 0.087(3) Uani 1.0 4 d . . . C12 C 0.6322(6) 0.1965(3) 0.8408(3) 0.0638(16) Uani 1.0 4 d . . . C13 C 0.6524(7) 0.2297(4) 0.8957(3) 0.084(2) Uani 1.0 4 d . . . C14 C 0.7168(7) 0.1902(4) 0.9356(3) 0.085(2) Uani 1.0 4 d . . . C15 C 0.7361(6) 0.1323(3) 0.9061(3) 0.0651(16) Uani 1.0 4 d . . . C16 C 0.8054(6) 0.0732(3) 0.9305(3) 0.0656(16) Uani 1.0 4 d . . . C17 C 0.8250(7) 0.0788(3) 0.9985(3) 0.0742(18) Uani 1.0 4 d . . . C18 C 0.7235(8) 0.0835(4) 1.0309(3) 0.097(3) Uani 1.0 4 d . . . C19 C 0.7382(9) 0.0933(5) 1.0915(4) 0.115(3) Uani 1.0 4 d . . . C20 C 0.8576(12) 0.0987(5) 1.1195(4) 0.119(4) Uani 1.0 4 d . . . C21 C 0.9606(10) 0.0925(5) 1.0892(4) 0.113(3) Uani 1.0 4 d . . . C22 C 0.9422(7) 0.0825(4) 1.0273(4) 0.091(3) Uani 1.0 4 d . . . C23 C 0.7344(6) 0.0128(3) 0.9106(3) 0.0624(15) Uani 1.0 4 d . . . C24 C 0.7097(6) -0.0414(3) 0.9457(3) 0.0727(18) Uani 1.0 4 d . . . C25 C 0.6477(6) -0.0853(3) 0.9083(3) 0.0724(18) Uani 1.0 4 d . . . C26 C 0.6356(5) -0.0579(3) 0.8502(3) 0.0572(14) Uani 1.0 4 d . . . C27 C 0.5933(5) -0.0876(3) 0.7970(3) 0.0556(14) Uani 1.0 4 d . . . C28 C 0.5371(6) -0.1530(3) 0.7993(3) 0.0608(15) Uani 1.0 4 d . . . C29 C 0.4118(6) -0.1620(4) 0.7822(3) 0.0776(18) Uani 1.0 4 d . . . C30 C 0.3588(8) -0.2246(5) 0.7852(4) 0.099(3) Uani 1.0 4 d . . . C31 C 0.4327(10) -0.2749(4) 0.8032(4) 0.100(3) Uani 1.0 4 d . . . C32 C 0.5557(9) -0.2665(4) 0.8189(4) 0.107(3) Uani 1.0 4 d . . . C33 C 0.6082(7) -0.2055(4) 0.8183(4) 0.091(3) Uani 1.0 4 d . . . C34 C 0.6073(5) -0.0619(3) 0.7410(3) 0.0520(13) Uani 1.0 4 d . . . C35 C 0.5890(6) -0.0939(3) 0.6855(3) 0.0613(15) Uani 1.0 4 d . . . C36 C 0.6308(6) -0.0538(3) 0.6445(3) 0.0629(15) Uani 1.0 4 d . . . C37 C 0.6715(5) 0.0032(3) 0.6743(3) 0.0499(13) Uani 1.0 4 d . . . C38 C 0.7280(5) 0.0621(3) 0.6485(3) 0.0523(13) Uani 1.0 4 d . . . C39 C 0.7274(6) 0.0599(3) 0.5814(3) 0.0570(14) Uani 1.0 4 d . . . C40 C 0.6271(7) 0.0579(3) 0.5386(3) 0.0768(18) Uani 1.0 4 d . . . C41 C 0.6553(9) 0.0548(3) 0.4777(3) 0.093(3) Uani 1.0 4 d . . . C42 C 0.7772(9) 0.0538(4) 0.4655(4) 0.095(3) Uani 1.0 4 d . . . C43 C 0.8724(8) 0.0556(4) 0.5073(4) 0.087(2) Uani 1.0 4 d . . . C44 C 0.8481(6) 0.0582(3) 0.5664(3) 0.0654(16) Uani 1.0 4 d . . . C45 C 0.9355(7) 0.0600(3) 0.6224(3) 0.0670(16) Uani 1.0 4 d . . . C46A C 0.4040(4) 0.0667(3) 0.82589(16) 0.0674(16) Uani 0.7500 4 d . . . C46B C 0.3880(10) 0.0650(7) 0.7690(5) 0.0660(19) Uani 0.2500 4 d . . . C47A C 0.2956(4) 0.0632(3) 0.73708(18) 0.0647(16) Uani 0.7500 4 d . . . C47B C 0.3345(13) 0.0710(9) 0.8613(5) 0.071(3) Uani 0.2500 4 d . . . C48A C 0.4190(4) 0.0634(4) 0.72905(17) 0.0631(16) Uani 0.7500 4 d . . . C48B C 0.4614(12) 0.0709(10) 0.8645(5) 0.070(3) Uani 0.2500 4 d . . . C49A C 0.4363(6) 0.0694(4) 0.89347(17) 0.078(2) Uani 0.7500 4 d . . . C49B C 0.3806(16) 0.0607(12) 0.7010(5) 0.069(4) Uani 0.2500 4 d . . . C50A C 0.1692(5) 0.0657(5) 0.8251(4) 0.108(4) Uani 0.7500 4 d . . . C50B C 0.1558(10) 0.0662(15) 0.7794(8) 0.108(6) Uani 0.2500 4 d . . . C51A C 0.1773(13) 0.1524(8) 0.5569(8) 0.120(4) Uani 0.5000 4 d . . . C51B C 0.1732(12) 0.1454(10) 0.5425(6) 0.117(4) Uani 0.5000 4 d . . . C52A C 0.5626(18) 0.2819(10) 0.4296(8) 0.136(4) Uani 0.5000 4 d . . . C52B C 0.5745(18) 0.2869(12) 0.4290(8) 0.137(4) Uani 0.5000 4 d . . . H2 H 0.6221 0.1806 0.5943 0.0750 Uiso 1.0 4 calc R . . H2A H 0.9211 0.0750 0.8734 0.0930 Uiso 1.0 4 calc R . . H3 H 0.5381 0.2578 0.6644 0.0759 Uiso 1.0 4 calc R . . H3A H 0.8829 0.1073 0.7901 0.0554 Uiso 1.0 4 calc R . . H5 H 0.8930 0.0647 0.7047 0.0651 Uiso 1.0 4 calc R . . H7 H 0.3883 0.2638 0.8303 0.1103 Uiso 1.0 4 calc R . . H8 H 0.3101 0.3688 0.8375 0.1396 Uiso 1.0 4 calc R . . H9 H 0.4134 0.4543 0.8024 0.1371 Uiso 1.0 4 calc R . . H10 H 0.5858 0.4371 0.7549 0.1309 Uiso 1.0 4 calc R . . H11 H 0.6614 0.3347 0.7463 0.1049 Uiso 1.0 4 calc R . . H13 H 0.6259 0.2714 0.9031 0.1013 Uiso 1.0 4 calc R . . H14 H 0.7433 0.1998 0.9752 0.1025 Uiso 1.0 4 calc R . . H18 H 0.6433 0.0800 1.0113 0.1164 Uiso 1.0 4 calc R . . H19 H 0.6693 0.0963 1.1130 0.1382 Uiso 1.0 4 calc R . . H20 H 0.8687 0.1068 1.1603 0.1423 Uiso 1.0 4 calc R . . H21 H 1.0407 0.0949 1.1091 0.1358 Uiso 1.0 4 calc R . . H22 H 1.0109 0.0784 1.0058 0.1095 Uiso 1.0 4 calc R . . H24 H 0.7316 -0.0462 0.9865 0.0873 Uiso 1.0 4 calc R . . H25 H 0.6187 -0.1256 0.9189 0.0868 Uiso 1.0 4 calc R . . H29 H 0.3620 -0.1271 0.7687 0.0932 Uiso 1.0 4 calc R . . H30 H 0.2737 -0.2308 0.7748 0.1194 Uiso 1.0 4 calc R . . H31 H 0.3983 -0.3160 0.8048 0.1198 Uiso 1.0 4 calc R . . H32 H 0.6058 -0.3019 0.8304 0.1283 Uiso 1.0 4 calc R . . H33 H 0.6926 -0.2001 0.8308 0.1094 Uiso 1.0 4 calc R . . H35 H 0.5548 -0.1348 0.6784 0.0736 Uiso 1.0 4 calc R . . H36 H 0.6322 -0.0624 0.6041 0.0755 Uiso 1.0 4 calc R . . H40 H 0.5453 0.0585 0.5483 0.0921 Uiso 1.0 4 calc R . . H41 H 0.5909 0.0534 0.4467 0.1118 Uiso 1.0 4 calc R . . H42 H 0.7935 0.0517 0.4258 0.1138 Uiso 1.0 4 calc R . . H43 H 0.9541 0.0551 0.4974 0.1042 Uiso 1.0 4 calc R . . H47 H 0.2289 0.0619 0.7073 0.0777 Uiso 0.7500 4 calc R . . H47A H 0.2868 0.0730 0.8933 0.0850 Uiso 0.2500 4 calc R . . H48 H 0.4526 0.0623 0.6927 0.0757 Uiso 0.7500 4 calc R . . H48A H 0.5168 0.0731 0.8991 0.0843 Uiso 0.2500 4 calc R . . H49A H 0.4590 0.1128 0.9052 0.0935 Uiso 0.7500 4 calc R . . H49B H 0.5051 0.0409 0.9049 0.0935 Uiso 0.7500 4 calc R . . H49C H 0.3651 0.0562 0.9127 0.0935 Uiso 0.7500 4 calc R . . H49D H 0.4635 0.0597 0.6890 0.0825 Uiso 0.2500 4 calc R . . H49E H 0.3368 0.0977 0.6837 0.0825 Uiso 0.2500 4 calc R . . H49F H 0.3368 0.0221 0.6877 0.0825 Uiso 0.2500 4 calc R . . H50A H 0.1829 0.0454 0.8635 0.1293 Uiso 0.7500 4 calc R . . H50B H 0.1058 0.0426 0.8005 0.1293 Uiso 0.7500 4 calc R . . H50C H 0.1426 0.1095 0.8298 0.1293 Uiso 0.7500 4 calc R . . H50D H 0.1064 0.0828 0.8090 0.1291 Uiso 0.2500 4 calc R . . H50E H 0.1310 0.0226 0.7697 0.1291 Uiso 0.2500 4 calc R . . H50F H 0.1433 0.0924 0.7442 0.1291 Uiso 0.2500 4 calc R . . H51 H 0.1574 0.1201 0.5862 0.1441 Uiso 0.5000 4 calc R . . H51A H 0.1324 0.1107 0.5627 0.1403 Uiso 0.5000 4 calc R . . H52 H 0.4992 0.3159 0.4288 0.1629 Uiso 0.5000 4 calc R . . H52A H 0.5445 0.3299 0.4387 0.1642 Uiso 0.5000 4 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 Co1 0.0482(4) 0.0470(4) 0.0523(4) 0.0026(4) 0.0050(3) -0.0008(4) Cl1A 0.141(6) 0.115(6) 0.116(8) -0.012(5) 0.048(5) -0.007(5) Cl1B 0.212(11) 0.159(11) 0.127(9) -0.025(8) 0.054(8) -0.006(7) Cl2A 0.145(7) 0.299(15) 0.139(6) -0.052(9) 0.018(5) 0.014(10) Cl2B 0.102(5) 0.261(13) 0.185(7) -0.048(8) 0.006(5) 0.057(10) Cl3A 0.213(10) 0.150(8) 0.224(13) -0.002(7) 0.077(11) 0.026(9) Cl3B 0.191(9) 0.085(4) 0.132(6) 0.026(5) 0.073(6) 0.029(4) Cl4A 0.216(7) 0.132(10) 0.173(10) 0.006(8) 0.045(7) 0.035(7) Cl4B 0.187(6) 0.156(11) 0.180(11) 0.038(8) 0.055(7) 0.069(9) Cl5A 0.310(19) 0.167(10) 0.156(6) -0.052(10) 0.107(11) -0.056(6) Cl5B 0.330(19) 0.120(7) 0.151(5) -0.030(10) 0.084(11) -0.038(5) Cl6A 0.184(9) 0.213(13) 0.311(16) -0.019(8) 0.018(9) -0.091(8) Cl6B 0.196(9) 0.249(15) 0.315(16) -0.017(9) 0.066(8) -0.073(9) O1 0.071(3) 0.100(4) 0.095(4) 0.001(3) 0.018(3) 0.022(3) O2 0.063(3) 0.085(3) 0.085(3) 0.004(3) 0.006(3) -0.003(3) O3 0.052(2) 0.0437(19) 0.0432(18) -0.0087(17) 0.0080(15) -0.0066(16) N1 0.049(3) 0.041(3) 0.056(3) 0.0019(19) 0.001(2) -0.000(2) N2 0.058(3) 0.054(3) 0.051(3) 0.006(3) 0.004(3) -0.004(2) N3 0.053(3) 0.054(3) 0.050(3) 0.006(2) 0.007(3) 0.001(2) N4 0.049(3) 0.043(3) 0.049(3) -0.0001(19) 0.004(2) -0.0019(19) N5 0.055(3) 0.052(3) 0.055(3) 0.000(3) 0.004(3) 0.002(3) N6A 0.050(3) 0.055(3) 0.040(4) 0.000(3) 0.003(3) 0.001(4) N6B 0.050(5) 0.052(5) 0.032(7) -0.000(5) -0.007(5) -0.003(6) N7A 0.044(3) 0.074(4) 0.089(4) 0.004(3) 0.011(3) -0.001(4) N7B 0.044(5) 0.075(5) 0.089(6) 0.004(5) 0.012(5) -0.001(5) C1 0.051(3) 0.048(3) 0.050(4) -0.002(3) -0.002(3) 0.001(3) C2 0.074(4) 0.054(4) 0.057(4) 0.004(3) -0.001(3) 0.010(3) C3 0.067(4) 0.049(4) 0.072(4) 0.007(3) -0.004(3) 0.006(3) C4 0.047(3) 0.048(3) 0.066(4) 0.003(3) 0.002(3) -0.003(3) C5 0.054(4) 0.053(4) 0.073(4) 0.007(3) 0.007(3) -0.009(3) C6 0.061(4) 0.061(4) 0.070(4) 0.010(3) -0.000(3) -0.009(3) C7 0.090(6) 0.077(5) 0.111(6) 0.018(4) 0.019(5) -0.011(5) C8 0.100(7) 0.119(8) 0.129(8) 0.045(6) 0.010(6) -0.042(7) C9 0.130(9) 0.069(6) 0.136(8) 0.040(6) -0.023(7) -0.032(6) C10 0.119(7) 0.054(5) 0.143(8) 0.012(5) -0.038(6) -0.024(5) C11 0.079(5) 0.062(5) 0.116(6) 0.002(4) -0.012(5) -0.016(4) C12 0.071(4) 0.055(4) 0.065(4) 0.008(3) 0.004(3) -0.011(3) C13 0.111(6) 0.070(5) 0.068(5) 0.032(4) -0.007(4) -0.022(4) C14 0.113(6) 0.077(5) 0.064(4) 0.017(5) -0.004(4) -0.023(4) C15 0.069(4) 0.066(4) 0.059(4) 0.006(3) 0.003(3) -0.002(3) C16 0.072(4) 0.064(4) 0.061(4) 0.007(4) 0.005(3) -0.004(3) C17 0.084(5) 0.079(5) 0.057(4) 0.011(4) -0.004(4) -0.006(4) C18 0.098(6) 0.132(7) 0.058(5) 0.010(5) -0.005(4) -0.010(5) C19 0.127(8) 0.155(9) 0.061(5) 0.011(7) -0.001(5) -0.009(5) C20 0.177(11) 0.115(7) 0.059(5) 0.009(7) -0.011(6) 0.001(5) C21 0.119(8) 0.124(8) 0.087(7) 0.021(6) -0.031(6) -0.008(6) C22 0.092(6) 0.088(6) 0.089(6) 0.014(5) -0.012(5) -0.003(4) C23 0.062(4) 0.067(4) 0.058(4) 0.013(3) 0.006(3) 0.004(3) C24 0.088(5) 0.078(5) 0.053(4) 0.003(4) 0.009(4) 0.016(4) C25 0.086(5) 0.067(4) 0.067(4) 0.001(4) 0.018(4) 0.015(4) C26 0.056(4) 0.056(4) 0.061(4) 0.002(3) 0.012(3) 0.007(3) C27 0.045(3) 0.056(4) 0.066(4) 0.005(3) 0.006(3) 0.004(3) C28 0.067(4) 0.047(4) 0.070(4) -0.005(3) 0.015(3) 0.006(3) C29 0.072(5) 0.072(5) 0.089(5) -0.005(4) 0.009(4) 0.006(4) C30 0.087(6) 0.113(7) 0.099(6) -0.041(5) 0.010(5) -0.000(5) C31 0.131(8) 0.065(5) 0.106(7) -0.022(5) 0.022(6) 0.011(5) C32 0.118(7) 0.059(5) 0.147(8) 0.004(5) 0.027(6) 0.015(5) C33 0.076(5) 0.069(5) 0.129(7) 0.002(4) 0.016(5) 0.015(5) C34 0.052(3) 0.042(3) 0.063(4) -0.001(3) 0.006(3) 0.001(3) C35 0.076(4) 0.044(3) 0.063(4) -0.007(3) 0.004(3) -0.004(3) C36 0.075(4) 0.057(4) 0.055(4) -0.002(3) 0.000(3) -0.010(3) C37 0.052(4) 0.043(3) 0.054(4) 0.002(3) 0.001(3) -0.002(3) C38 0.056(4) 0.048(3) 0.052(3) 0.003(3) 0.002(3) 0.001(3) C39 0.071(4) 0.048(4) 0.050(3) -0.002(3) 0.000(3) 0.001(3) C40 0.085(5) 0.068(5) 0.074(5) -0.001(4) -0.004(4) 0.005(4) C41 0.146(8) 0.069(5) 0.057(5) -0.006(5) -0.022(5) 0.003(4) C42 0.128(7) 0.098(6) 0.060(5) -0.011(6) 0.019(5) 0.009(4) C43 0.105(6) 0.082(5) 0.078(5) -0.007(5) 0.028(5) 0.004(4) C44 0.086(5) 0.049(4) 0.064(4) 0.001(3) 0.018(4) 0.006(3) C45 0.081(5) 0.053(4) 0.069(4) 0.003(4) 0.018(4) 0.013(3) C46A 0.055(4) 0.073(4) 0.076(4) 0.005(4) 0.015(3) 0.005(4) C46B 0.053(4) 0.068(4) 0.077(4) 0.003(4) 0.004(4) 0.004(4) C47A 0.052(4) 0.065(4) 0.076(4) 0.003(4) -0.000(3) 0.003(4) C47B 0.059(5) 0.079(5) 0.077(5) 0.005(5) 0.018(4) 0.006(5) C48A 0.051(4) 0.065(4) 0.072(4) 0.002(4) 0.000(3) 0.004(4) C48B 0.059(5) 0.079(5) 0.075(5) 0.006(5) 0.016(5) 0.006(5) C49A 0.063(4) 0.095(5) 0.080(5) 0.006(4) 0.022(4) 0.005(5) C49B 0.053(6) 0.069(6) 0.082(7) 0.003(6) -0.002(6) 0.003(6) C50A 0.061(6) 0.141(9) 0.128(10) 0.010(6) 0.041(7) 0.018(9) C50B 0.064(9) 0.138(12) 0.127(13) 0.003(10) 0.040(11) 0.026(13) C51A 0.117(7) 0.136(7) 0.108(8) -0.002(6) 0.018(6) 0.025(6) C51B 0.116(7) 0.135(7) 0.102(8) -0.002(6) 0.023(6) 0.024(6) C52A 0.170(11) 0.111(8) 0.134(9) -0.005(8) 0.052(8) 0.008(7) C52B 0.170(11) 0.113(8) 0.135(9) -0.004(8) 0.051(8) 0.006(7) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _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 Co1 O3 2.007(3) yes . . Co1 N1 1.944(4) yes . . Co1 N2 1.911(5) yes . . Co1 N3 1.934(5) yes . . Co1 N4 1.934(4) yes . . Co1 N6A 2.030(4) yes . . Co1 N6B 2.034(11) yes . . Cl1A C51A 1.77(3) yes . . Cl1B C51B 1.77(3) yes . . Cl2A C51A 1.766(19) yes . . Cl2B C51B 1.766(17) yes . . Cl3A C51A 1.77(3) yes . . Cl3B C51B 1.77(2) yes . . Cl4A C52A 1.77(3) yes . . Cl4B C52B 1.77(3) yes . . Cl5A C52A 1.77(3) yes . . Cl5B C52B 1.77(3) yes . . Cl6A C52A 1.77(3) yes . . Cl6B C52B 1.77(3) yes . . O1 C45 1.227(9) yes . . O2 C16 1.445(8) yes . . N1 C1 1.346(7) yes . . N1 C4 1.394(7) yes . . N2 C12 1.395(7) yes . . N2 C15 1.350(7) yes . . N3 C23 1.337(7) yes . . N3 C26 1.400(7) yes . . N4 C34 1.394(7) yes . . N4 C37 1.334(7) yes . . N5 C38 1.472(7) yes . . N5 C45 1.353(8) yes . . N6A C46A 1.348(6) yes . . N6A C48A 1.343(6) yes . . N6B C46B 1.348(14) yes . . N6B C48B 1.342(17) yes . . N7A C46A 1.354(5) yes . . N7A C47A 1.346(6) yes . . N7A C50A 1.495(7) yes . . N7B C46B 1.366(16) yes . . N7B C47B 1.347(15) yes . . N7B C50B 1.494(15) yes . . C1 C2 1.402(8) yes . . C1 C38 1.503(8) yes . . C2 C3 1.377(9) yes . . C3 C4 1.399(8) yes . . C4 C5 1.397(9) yes . . C5 C6 1.475(8) yes . . C5 C12 1.386(8) yes . . C6 C7 1.360(10) yes . . C6 C11 1.363(10) yes . . C7 C8 1.415(13) yes . . C8 C9 1.349(14) yes . . C9 C10 1.335(15) yes . . C10 C11 1.375(10) yes . . C12 C13 1.413(9) yes . . C13 C14 1.351(10) yes . . C14 C15 1.398(9) yes . . C15 C16 1.506(9) yes . . C16 C17 1.530(9) yes . . C16 C23 1.509(9) yes . . C17 C18 1.381(11) yes . . C17 C22 1.358(10) yes . . C18 C19 1.374(10) yes . . C19 C20 1.375(15) yes . . C20 C21 1.368(16) yes . . C21 C22 1.405(12) yes . . C23 C24 1.414(9) yes . . C24 C25 1.366(9) yes . . C25 C26 1.422(9) yes . . C26 C27 1.382(8) yes . . C27 C28 1.487(8) yes . . C27 C34 1.392(8) yes . . C28 C29 1.375(9) yes . . C28 C33 1.371(9) yes . . C29 C30 1.421(11) yes . . C30 C31 1.347(12) yes . . C31 C32 1.345(14) yes . . C32 C33 1.384(11) yes . . C34 C35 1.412(8) yes . . C35 C36 1.354(8) yes . . C36 C37 1.404(8) yes . . C37 C38 1.506(8) yes . . C38 C39 1.514(8) yes . . C39 C40 1.371(9) yes . . C39 C44 1.377(9) yes . . C40 C41 1.439(10) yes . . C41 C42 1.369(14) yes . . C42 C43 1.318(11) yes . . C43 C44 1.386(10) yes . . C44 C45 1.494(9) yes . . C46A C49A 1.528(6) yes . . C46B C49B 1.528(14) yes . . C47A C48A 1.359(7) yes . . C47B C48B 1.360(19) yes . . O2 H2A 0.820 no . . O3 H3A 0.820 no . . N5 H5 0.860 no . . C2 H2 0.930 no . . C3 H3 0.930 no . . C7 H7 0.930 no . . C8 H8 0.930 no . . C9 H9 0.930 no . . C10 H10 0.930 no . . C11 H11 0.930 no . . C13 H13 0.930 no . . C14 H14 0.930 no . . C18 H18 0.930 no . . C19 H19 0.930 no . . C20 H20 0.930 no . . C21 H21 0.930 no . . C22 H22 0.930 no . . C24 H24 0.930 no . . C25 H25 0.930 no . . C29 H29 0.930 no . . C30 H30 0.930 no . . C31 H31 0.930 no . . C32 H32 0.930 no . . C33 H33 0.930 no . . C35 H35 0.930 no . . C36 H36 0.930 no . . C40 H40 0.930 no . . C41 H41 0.930 no . . C42 H42 0.930 no . . C43 H43 0.930 no . . C47A H47 0.930 no . . C47B H47A 0.930 no . . C48A H48 0.930 no . . C48B H48A 0.930 no . . C49A H49A 0.960 no . . C49A H49B 0.960 no . . C49A H49C 0.960 no . . C49B H49D 0.960 no . . C49B H49E 0.960 no . . C49B H49F 0.960 no . . C50A H50A 0.960 no . . C50A H50B 0.960 no . . C50A H50C 0.960 no . . C50B H50D 0.960 no . . C50B H50E 0.960 no . . C50B H50F 0.960 no . . C51A H51 0.980 no . . C51B H51A 0.980 no . . C52A H52 0.980 no . . C52B H52A 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 O3 Co1 N1 90.64(15) yes . . . O3 Co1 N2 89.20(16) yes . . . O3 Co1 N3 89.88(16) yes . . . O3 Co1 N4 91.70(15) yes . . . O3 Co1 N6A 175.52(15) yes . . . O3 Co1 N6B 168.6(4) yes . . . N1 Co1 N2 89.91(18) yes . . . N1 Co1 N3 179.46(18) yes . . . N1 Co1 N4 90.23(17) yes . . . N1 Co1 N6A 86.1(2) yes . . . N1 Co1 N6B 96.9(5) yes . . . N2 Co1 N3 90.23(18) yes . . . N2 Co1 N4 179.09(19) yes . . . N2 Co1 N6A 93.8(2) yes . . . N2 Co1 N6B 82.3(5) yes . . . N3 Co1 N4 89.63(18) yes . . . N3 Co1 N6A 93.4(2) yes . . . N3 Co1 N6B 82.6(5) yes . . . N4 Co1 N6A 85.3(2) yes . . . N4 Co1 N6B 96.8(5) yes . . . Co1 N1 C1 127.1(4) yes . . . Co1 N1 C4 125.2(4) yes . . . C1 N1 C4 106.4(4) yes . . . Co1 N2 C12 125.4(4) yes . . . Co1 N2 C15 127.8(4) yes . . . C12 N2 C15 106.5(5) yes . . . Co1 N3 C23 127.2(4) yes . . . Co1 N3 C26 125.2(4) yes . . . C23 N3 C26 106.8(5) yes . . . Co1 N4 C34 124.9(4) yes . . . Co1 N4 C37 127.6(4) yes . . . C34 N4 C37 106.5(4) yes . . . C38 N5 C45 113.9(5) yes . . . Co1 N6A C46A 130.3(3) yes . . . Co1 N6A C48A 119.4(4) yes . . . C46A N6A C48A 110.2(4) yes . . . Co1 N6B C46B 127.9(9) yes . . . Co1 N6B C48B 121.0(9) yes . . . C46B N6B C48B 111.1(11) yes . . . C46A N7A C47A 109.9(4) yes . . . C46A N7A C50A 124.9(5) yes . . . C47A N7A C50A 125.3(4) yes . . . C46B N7B C47B 110.0(10) yes . . . C46B N7B C50B 124.8(11) yes . . . C47B N7B C50B 125.3(12) yes . . . N1 C1 C2 110.7(5) yes . . . N1 C1 C38 121.2(5) yes . . . C2 C1 C38 128.1(5) yes . . . C1 C2 C3 106.6(5) yes . . . C2 C3 C4 107.3(5) yes . . . N1 C4 C3 108.9(5) yes . . . N1 C4 C5 122.7(5) yes . . . C3 C4 C5 127.9(5) yes . . . C4 C5 C6 120.2(5) yes . . . C4 C5 C12 123.7(5) yes . . . C6 C5 C12 115.9(6) yes . . . C5 C6 C7 119.9(6) yes . . . C5 C6 C11 122.9(6) yes . . . C7 C6 C11 117.1(6) yes . . . C6 C7 C8 119.9(7) yes . . . C7 C8 C9 120.6(9) yes . . . C8 C9 C10 119.6(9) yes . . . C9 C10 C11 119.9(8) yes . . . C6 C11 C10 122.9(8) yes . . . N2 C12 C5 124.5(6) yes . . . N2 C12 C13 107.8(5) yes . . . C5 C12 C13 126.9(6) yes . . . C12 C13 C14 108.1(6) yes . . . C13 C14 C15 107.1(6) yes . . . N2 C15 C14 110.5(6) yes . . . N2 C15 C16 121.5(5) yes . . . C14 C15 C16 127.9(6) yes . . . O2 C16 C15 109.1(5) yes . . . O2 C16 C17 106.9(5) yes . . . O2 C16 C23 110.0(5) yes . . . C15 C16 C17 108.5(5) yes . . . C15 C16 C23 110.4(5) yes . . . C17 C16 C23 111.9(5) yes . . . C16 C17 C18 120.1(6) yes . . . C16 C17 C22 120.4(7) yes . . . C18 C17 C22 119.4(7) yes . . . C17 C18 C19 121.4(8) yes . . . C18 C19 C20 118.2(9) yes . . . C19 C20 C21 122.0(8) yes . . . C20 C21 C22 118.3(9) yes . . . C17 C22 C21 120.6(8) yes . . . N3 C23 C16 121.6(5) yes . . . N3 C23 C24 110.8(5) yes . . . C16 C23 C24 127.6(6) yes . . . C23 C24 C25 107.0(6) yes . . . C24 C25 C26 107.1(6) yes . . . N3 C26 C25 108.4(5) yes . . . N3 C26 C27 123.4(5) yes . . . C25 C26 C27 127.8(6) yes . . . C26 C27 C28 118.2(5) yes . . . C26 C27 C34 124.1(5) yes . . . C28 C27 C34 117.6(5) yes . . . C27 C28 C29 120.2(5) yes . . . C27 C28 C33 121.1(6) yes . . . C29 C28 C33 118.6(6) yes . . . C28 C29 C30 119.8(6) yes . . . C29 C30 C31 119.5(8) yes . . . C30 C31 C32 120.9(8) yes . . . C31 C32 C33 120.4(8) yes . . . C28 C33 C32 120.8(7) yes . . . N4 C34 C27 123.8(5) yes . . . N4 C34 C35 108.5(5) yes . . . C27 C34 C35 127.3(5) yes . . . C34 C35 C36 107.0(5) yes . . . C35 C36 C37 107.4(5) yes . . . N4 C37 C36 110.6(5) yes . . . N4 C37 C38 121.5(5) yes . . . C36 C37 C38 127.9(5) yes . . . N5 C38 C1 110.4(4) yes . . . N5 C38 C37 108.6(4) yes . . . N5 C38 C39 101.3(5) yes . . . C1 C38 C37 110.0(5) yes . . . C1 C38 C39 112.5(5) yes . . . C37 C38 C39 113.7(5) yes . . . C38 C39 C40 128.7(6) yes . . . C38 C39 C44 110.0(5) yes . . . C40 C39 C44 121.3(6) yes . . . C39 C40 C41 116.3(7) yes . . . C40 C41 C42 119.8(7) yes . . . C41 C42 C43 123.0(8) yes . . . C42 C43 C44 118.5(8) yes . . . C39 C44 C43 121.1(6) yes . . . C39 C44 C45 108.5(6) yes . . . C43 C44 C45 130.4(7) yes . . . O1 C45 N5 125.8(6) yes . . . O1 C45 C44 128.0(6) yes . . . N5 C45 C44 106.2(6) yes . . . N6A C46A N7A 105.6(4) yes . . . N6A C46A C49A 128.0(4) yes . . . N7A C46A C49A 126.4(4) yes . . . N6B C46B N7B 104.7(10) yes . . . N6B C46B C49B 127.9(12) yes . . . N7B C46B C49B 127.4(11) yes . . . N7A C47A C48A 107.2(4) yes . . . N7B C47B C48B 107.4(11) yes . . . N6A C48A C47A 107.1(4) yes . . . N6B C48B C47B 106.8(10) yes . . . Cl1A C51A Cl2A 103.8(11) yes . . . Cl1A C51A Cl3A 101.5(13) yes . . . Cl2A C51A Cl3A 108.5(12) yes . . . Cl1B C51B Cl2B 110.4(13) yes . . . Cl1B C51B Cl3B 112.9(13) yes . . . Cl2B C51B Cl3B 109.9(11) yes . . . Cl4A C52A Cl5A 100.8(14) yes . . . Cl4A C52A Cl6A 109.9(15) yes . . . Cl5A C52A Cl6A 104.3(15) yes . . . Cl4B C52B Cl5B 110.0(15) yes . . . Cl4B C52B Cl6B 109.3(16) yes . . . Cl5B C52B Cl6B 115.3(16) yes . . . C16 O2 H2A 109.479 no . . . Co1 O3 H3A 109.467 no . . . C38 N5 H5 123.026 no . . . C45 N5 H5 123.026 no . . . C1 C2 H2 126.698 no . . . C3 C2 H2 126.702 no . . . C2 C3 H3 126.346 no . . . C4 C3 H3 126.351 no . . . C6 C7 H7 120.033 no . . . C8 C7 H7 120.029 no . . . C7 C8 H8 119.707 no . . . C9 C8 H8 119.721 no . . . C8 C9 H9 120.190 no . . . C10 C9 H9 120.195 no . . . C9 C10 H10 120.045 no . . . C11 C10 H10 120.053 no . . . C6 C11 H11 118.566 no . . . C10 C11 H11 118.564 no . . . C12 C13 H13 125.953 no . . . C14 C13 H13 125.987 no . . . C13 C14 H14 126.450 no . . . C15 C14 H14 126.467 no . . . C17 C18 H18 119.294 no . . . C19 C18 H18 119.266 no . . . C18 C19 H19 120.897 no . . . C20 C19 H19 120.887 no . . . C19 C20 H20 118.986 no . . . C21 C20 H20 118.985 no . . . C20 C21 H21 120.868 no . . . C22 C21 H21 120.873 no . . . C17 C22 H22 119.687 no . . . C21 C22 H22 119.711 no . . . C23 C24 H24 126.507 no . . . C25 C24 H24 126.511 no . . . C24 C25 H25 126.431 no . . . C26 C25 H25 126.455 no . . . C28 C29 H29 120.107 no . . . C30 C29 H29 120.133 no . . . C29 C30 H30 120.254 no . . . C31 C30 H30 120.258 no . . . C30 C31 H31 119.559 no . . . C32 C31 H31 119.558 no . . . C31 C32 H32 119.790 no . . . C33 C32 H32 119.803 no . . . C28 C33 H33 119.621 no . . . C32 C33 H33 119.606 no . . . C34 C35 H35 126.516 no . . . C36 C35 H35 126.493 no . . . C35 C36 H36 126.324 no . . . C37 C36 H36 126.308 no . . . C39 C40 H40 121.834 no . . . C41 C40 H40 121.833 no . . . C40 C41 H41 120.123 no . . . C42 C41 H41 120.122 no . . . C41 C42 H42 118.504 no . . . C43 C42 H42 118.511 no . . . C42 C43 H43 120.732 no . . . C44 C43 H43 120.738 no . . . N7A C47A H47 126.406 no . . . C48A C47A H47 126.409 no . . . N7B C47B H47A 126.316 no . . . C48B C47B H47A 126.310 no . . . N6A C48A H48 126.443 no . . . C47A C48A H48 126.446 no . . . N6B C48B H48A 126.593 no . . . C47B C48B H48A 126.604 no . . . C46A C49A H49A 109.474 no . . . C46A C49A H49B 109.475 no . . . C46A C49A H49C 109.467 no . . . H49A C49A H49B 109.476 no . . . H49A C49A H49C 109.464 no . . . H49B C49A H49C 109.472 no . . . C46B C49B H49D 109.462 no . . . C46B C49B H49E 109.464 no . . . C46B C49B H49F 109.476 no . . . H49D C49B H49E 109.468 no . . . H49D C49B H49F 109.492 no . . . H49E C49B H49F 109.465 no . . . N7A C50A H50A 109.471 no . . . N7A C50A H50B 109.472 no . . . N7A C50A H50C 109.476 no . . . H50A C50A H50B 109.471 no . . . H50A C50A H50C 109.469 no . . . H50B C50A H50C 109.468 no . . . N7B C50B H50D 109.463 no . . . N7B C50B H50E 109.476 no . . . N7B C50B H50F 109.472 no . . . H50D C50B H50E 109.468 no . . . H50D C50B H50F 109.472 no . . . H50E C50B H50F 109.476 no . . . Cl1A C51A H51 113.949 no . . . Cl2A C51A H51 113.951 no . . . Cl3A C51A H51 113.950 no . . . Cl1B C51B H51A 107.830 no . . . Cl2B C51B H51A 107.831 no . . . Cl3B C51B H51A 107.832 no . . . Cl4A C52A H52 113.580 no . . . Cl5A C52A H52 113.590 no . . . Cl6A C52A H52 113.591 no . . . Cl4B C52B H52A 107.332 no . . . Cl5B C52B H52A 107.326 no . . . Cl6B C52B H52A 107.333 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 O3 Co1 N1 C1 75.1(4) no . . . . O3 Co1 N1 C4 -119.6(3) no . . . . O3 Co1 N2 C12 117.9(4) no . . . . O3 Co1 N2 C15 -67.6(4) no . . . . O3 Co1 N3 C23 70.5(4) no . . . . O3 Co1 N3 C26 -121.6(4) no . . . . O3 Co1 N4 C34 119.7(3) no . . . . O3 Co1 N4 C37 -73.0(4) no . . . . N1 Co1 N2 C12 27.3(4) no . . . . N1 Co1 N2 C15 -158.3(4) no . . . . N2 Co1 N1 C1 164.3(4) no . . . . N2 Co1 N1 C4 -30.4(4) no . . . . N1 Co1 N4 C34 -149.6(3) no . . . . N1 Co1 N4 C37 17.7(4) no . . . . N4 Co1 N1 C1 -16.6(4) no . . . . N4 Co1 N1 C4 148.7(3) no . . . . N1 Co1 N6A C46A -134.3(6) no . . . . N1 Co1 N6A C48A 44.7(5) no . . . . N6A Co1 N1 C1 -101.9(4) no . . . . N6A Co1 N1 C4 63.4(4) no . . . . N1 Co1 N6B C46B 45.7(16) no . . . . N1 Co1 N6B C48B -132.7(13) no . . . . N6B Co1 N1 C1 -113.5(6) no . . . . N6B Co1 N1 C4 51.8(6) no . . . . N2 Co1 N3 C23 -18.7(4) no . . . . N2 Co1 N3 C26 149.2(4) no . . . . N3 Co1 N2 C12 -152.2(4) no . . . . N3 Co1 N2 C15 22.2(4) no . . . . N2 Co1 N6A C46A -44.7(6) no . . . . N2 Co1 N6A C48A 134.4(5) no . . . . N6A Co1 N2 C12 -58.8(4) no . . . . N6A Co1 N2 C15 115.7(4) no . . . . N2 Co1 N6B C46B 134.7(16) no . . . . N2 Co1 N6B C48B -43.8(13) no . . . . N6B Co1 N2 C12 -69.7(6) no . . . . N6B Co1 N2 C15 104.7(6) no . . . . N3 Co1 N4 C34 29.9(3) no . . . . N3 Co1 N4 C37 -162.8(4) no . . . . N4 Co1 N3 C23 162.2(4) no . . . . N4 Co1 N3 C26 -29.9(4) no . . . . N3 Co1 N6A C46A 45.8(6) no . . . . N3 Co1 N6A C48A -135.2(5) no . . . . N6A Co1 N3 C23 -112.6(4) no . . . . N6A Co1 N3 C26 55.3(4) no . . . . N3 Co1 N6B C46B -134.1(16) no . . . . N3 Co1 N6B C48B 47.5(13) no . . . . N6B Co1 N3 C23 -100.9(6) no . . . . N6B Co1 N3 C26 67.0(6) no . . . . N4 Co1 N6A C46A 135.1(6) no . . . . N4 Co1 N6A C48A -45.8(5) no . . . . N6A Co1 N4 C34 -63.6(3) no . . . . N6A Co1 N4 C37 103.7(4) no . . . . N4 Co1 N6B C46B -45.3(16) no . . . . N4 Co1 N6B C48B 136.2(13) no . . . . N6B Co1 N4 C34 -52.6(6) no . . . . N6B Co1 N4 C37 114.7(6) no . . . . Co1 N1 C1 C2 167.5(3) no . . . . Co1 N1 C1 C38 -14.7(7) no . . . . Co1 N1 C4 C3 -166.4(3) no . . . . Co1 N1 C4 C5 21.1(7) no . . . . C1 N1 C4 C3 1.5(5) no . . . . C1 N1 C4 C5 -171.0(5) no . . . . C4 N1 C1 C2 0.0(5) no . . . . C4 N1 C1 C38 177.7(4) no . . . . Co1 N2 C12 C5 -15.1(8) no . . . . Co1 N2 C12 C13 174.5(3) no . . . . Co1 N2 C15 C14 -174.7(3) no . . . . Co1 N2 C15 C16 6.6(8) no . . . . C12 N2 C15 C14 0.6(6) no . . . . C12 N2 C15 C16 -178.2(5) no . . . . C15 N2 C12 C5 169.5(5) no . . . . C15 N2 C12 C13 -0.9(6) no . . . . Co1 N3 C23 C16 -13.5(8) no . . . . Co1 N3 C23 C24 168.6(3) no . . . . Co1 N3 C26 C25 -168.6(3) no . . . . Co1 N3 C26 C27 18.6(7) no . . . . C23 N3 C26 C25 1.4(6) no . . . . C23 N3 C26 C27 -171.5(5) no . . . . C26 N3 C23 C16 176.8(5) no . . . . C26 N3 C23 C24 -1.1(6) no . . . . Co1 N4 C34 C27 -18.6(7) no . . . . Co1 N4 C34 C35 168.5(3) no . . . . Co1 N4 C37 C36 -169.0(3) no . . . . Co1 N4 C37 C38 12.8(7) no . . . . C34 N4 C37 C36 0.2(5) no . . . . C34 N4 C37 C38 -178.0(4) no . . . . C37 N4 C34 C27 171.8(5) no . . . . C37 N4 C34 C35 -1.1(5) no . . . . C38 N5 C45 O1 -178.5(5) no . . . . C38 N5 C45 C44 0.9(6) no . . . . C45 N5 C38 C1 -120.6(5) no . . . . C45 N5 C38 C37 118.8(5) no . . . . C45 N5 C38 C39 -1.2(6) no . . . . Co1 N6A C46A N7A 179.2(4) no . . . . Co1 N6A C46A C49A -0.7(9) no . . . . Co1 N6A C48A C47A -179.3(4) no . . . . C46A N6A C48A C47A -0.0(8) no . . . . C48A N6A C46A N7A 0.1(7) no . . . . C48A N6A C46A C49A -179.8(5) no . . . . Co1 N6B C46B N7B -178.7(12) no . . . . Co1 N6B C46B C49B 1(3) no . . . . Co1 N6B C48B C47B 178.8(12) no . . . . C46B N6B C48B C47B 0(3) no . . . . C48B N6B C46B N7B -0(2) no . . . . C48B N6B C46B C49B 180.0(14) no . . . . C46A N7A C47A C48A 0.1(7) no . . . . C47A N7A C46A N6A -0.1(6) no . . . . C47A N7A C46A C49A 179.8(5) no . . . . C50A N7A C46A N6A 179.9(6) no . . . . C50A N7A C46A C49A -0.1(9) no . . . . C50A N7A C47A C48A -180.0(7) no . . . . C46B N7B C47B C48B 0.1(19) no . . . . C47B N7B C46B N6B -0.0(17) no . . . . C47B N7B C46B C49B 180.0(13) no . . . . C50B N7B C46B N6B -180.0(18) no . . . . C50B N7B C46B C49B 0(3) no . . . . C50B N7B C47B C48B -180.0(19) no . . . . N1 C1 C2 C3 -1.5(6) no . . . . N1 C1 C38 N5 -70.3(6) no . . . . N1 C1 C38 C37 49.5(6) no . . . . N1 C1 C38 C39 177.4(4) no . . . . C2 C1 C38 N5 107.0(6) no . . . . C2 C1 C38 C37 -133.2(5) no . . . . C2 C1 C38 C39 -5.3(8) no . . . . C38 C1 C2 C3 -179.0(5) no . . . . C1 C2 C3 C4 2.3(6) no . . . . C2 C3 C4 N1 -2.4(6) no . . . . C2 C3 C4 C5 169.6(5) no . . . . N1 C4 C5 C6 177.0(4) no . . . . N1 C4 C5 C12 2.4(8) no . . . . C3 C4 C5 C6 6.0(9) no . . . . C3 C4 C5 C12 -168.6(5) no . . . . C4 C5 C6 C7 120.5(6) no . . . . C4 C5 C6 C11 -64.1(8) no . . . . C4 C5 C12 N2 -5.8(9) no . . . . C4 C5 C12 C13 162.8(5) no . . . . C6 C5 C12 N2 179.4(5) no . . . . C6 C5 C12 C13 -12.0(9) no . . . . C12 C5 C6 C7 -64.5(7) no . . . . C12 C5 C6 C11 111.0(6) no . . . . C5 C6 C7 C8 175.8(5) no . . . . C5 C6 C11 C10 -175.2(5) no . . . . C7 C6 C11 C10 0.4(10) no . . . . C11 C6 C7 C8 0.1(9) no . . . . C6 C7 C8 C9 -1.4(11) no . . . . C7 C8 C9 C10 2.1(13) no . . . . C8 C9 C10 C11 -1.5(14) no . . . . C9 C10 C11 C6 0.3(12) no . . . . N2 C12 C13 C14 0.9(7) no . . . . C5 C12 C13 C14 -169.2(6) no . . . . C12 C13 C14 C15 -0.6(8) no . . . . C13 C14 C15 N2 0.0(8) no . . . . C13 C14 C15 C16 178.6(6) no . . . . N2 C15 C16 O2 76.7(7) no . . . . N2 C15 C16 C17 -167.1(5) no . . . . N2 C15 C16 C23 -44.3(8) no . . . . C14 C15 C16 O2 -101.7(7) no . . . . C14 C15 C16 C17 14.4(9) no . . . . C14 C15 C16 C23 137.3(7) no . . . . O2 C16 C17 C18 177.4(5) no . . . . O2 C16 C17 C22 0.9(8) no . . . . O2 C16 C23 N3 -72.6(7) no . . . . O2 C16 C23 C24 104.9(6) no . . . . C15 C16 C17 C18 59.8(7) no . . . . C15 C16 C17 C22 -116.7(6) no . . . . C15 C16 C23 N3 47.9(8) no . . . . C15 C16 C23 C24 -134.6(6) no . . . . C17 C16 C23 N3 168.8(5) no . . . . C17 C16 C23 C24 -13.7(8) no . . . . C23 C16 C17 C18 -62.2(7) no . . . . C23 C16 C17 C22 121.4(6) no . . . . C16 C17 C18 C19 -175.1(6) no . . . . C16 C17 C22 C21 175.1(5) no . . . . C18 C17 C22 C21 -1.4(10) no . . . . C22 C17 C18 C19 1.4(11) no . . . . C17 C18 C19 C20 0.3(12) no . . . . C18 C19 C20 C21 -2.1(13) no . . . . C19 C20 C21 C22 2.1(13) no . . . . C20 C21 C22 C17 -0.3(12) no . . . . N3 C23 C24 C25 0.4(7) no . . . . C16 C23 C24 C25 -177.3(6) no . . . . C23 C24 C25 C26 0.5(7) no . . . . C24 C25 C26 N3 -1.2(7) no . . . . C24 C25 C26 C27 171.3(6) no . . . . N3 C26 C27 C28 -179.5(5) no . . . . N3 C26 C27 C34 4.7(9) no . . . . C25 C26 C27 C28 9.0(9) no . . . . C25 C26 C27 C34 -166.7(6) no . . . . C26 C27 C28 C29 112.2(6) no . . . . C26 C27 C28 C33 -67.8(7) no . . . . C26 C27 C34 N4 -4.7(8) no . . . . C26 C27 C34 C35 166.8(5) no . . . . C28 C27 C34 N4 179.6(5) no . . . . C28 C27 C34 C35 -8.9(8) no . . . . C34 C27 C28 C29 -71.8(7) no . . . . C34 C27 C28 C33 108.2(6) no . . . . C27 C28 C29 C30 -179.3(5) no . . . . C27 C28 C33 C32 -178.5(6) no . . . . C29 C28 C33 C32 1.5(10) no . . . . C33 C28 C29 C30 0.7(9) no . . . . C28 C29 C30 C31 -1.8(10) no . . . . C29 C30 C31 C32 0.7(12) no . . . . C30 C31 C32 C33 1.5(13) no . . . . C31 C32 C33 C28 -2.7(13) no . . . . N4 C34 C35 C36 1.6(6) no . . . . C27 C34 C35 C36 -171.0(5) no . . . . C34 C35 C36 C37 -1.4(6) no . . . . C35 C36 C37 N4 0.8(6) no . . . . C35 C36 C37 C38 178.9(5) no . . . . N4 C37 C38 N5 72.2(6) no . . . . N4 C37 C38 C1 -48.7(6) no . . . . N4 C37 C38 C39 -175.9(4) no . . . . C36 C37 C38 N5 -105.7(6) no . . . . C36 C37 C38 C1 133.4(6) no . . . . C36 C37 C38 C39 6.3(8) no . . . . N5 C38 C39 C40 179.4(5) no . . . . N5 C38 C39 C44 1.1(5) no . . . . C1 C38 C39 C40 -62.8(7) no . . . . C1 C38 C39 C44 119.0(5) no . . . . C37 C38 C39 C40 63.1(7) no . . . . C37 C38 C39 C44 -115.2(5) no . . . . C38 C39 C40 C41 -178.9(5) no . . . . C38 C39 C44 C43 179.6(4) no . . . . C38 C39 C44 C45 -0.7(6) no . . . . C40 C39 C44 C43 1.2(8) no . . . . C40 C39 C44 C45 -179.1(5) no . . . . C44 C39 C40 C41 -0.7(8) no . . . . C39 C40 C41 C42 0.2(9) no . . . . C40 C41 C42 C43 -0.0(11) no . . . . C41 C42 C43 C44 0.4(11) no . . . . C42 C43 C44 C39 -1.0(9) no . . . . C42 C43 C44 C45 179.4(6) no . . . . C39 C44 C45 O1 179.3(6) no . . . . C39 C44 C45 N5 -0.1(6) no . . . . C43 C44 C45 O1 -1.0(11) no . . . . C43 C44 C45 N5 179.6(6) no . . . . N7A C47A C48A N6A -0.0(7) no . . . . N7B C47B C48B N6B -0(2) 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 Co1 C5 3.333(6) no . . Co1 C16 3.322(6) no . . Co1 C27 3.331(6) no . . Co1 C38 3.328(6) no . . Co1 C49B 3.558(15) no . . O1 C38 3.550(7) no . . O1 C39 3.520(8) no . . O1 C43 3.148(9) no . . O2 O3 2.704(5) no . . O2 N2 3.111(6) no . . O2 N3 3.086(6) no . . O2 C14 3.428(9) no . . O2 C22 2.644(9) no . . O2 C24 3.479(8) no . . O3 N5 2.788(6) no . . O3 C1 3.434(6) no . . O3 C15 3.300(7) no . . O3 C16 3.259(7) no . . O3 C23 3.350(7) no . . O3 C37 3.433(6) no . . O3 C38 3.377(6) no . . N1 N5 3.085(6) no . . N1 C12 2.920(8) no . . N1 C37 2.930(7) no . . N1 C46B 3.403(12) no . . N1 C48A 2.905(7) no . . N1 C49B 3.291(19) no . . N2 C4 2.954(7) no . . N2 C23 2.913(8) no . . N2 C46A 3.330(6) no . . N2 C48B 2.804(16) no . . N2 C49A 3.256(8) no . . N3 C15 2.934(8) no . . N3 C34 2.934(7) no . . N3 C46A 3.335(6) no . . N3 C48B 2.854(16) no . . N3 C49A 3.254(8) no . . N4 N5 3.069(6) no . . N4 C1 2.925(7) no . . N4 C26 2.942(7) no . . N4 C46B 3.391(12) no . . N4 C48A 2.889(7) no . . N4 C49B 3.253(19) no . . N5 C2 3.509(7) no . . N5 C36 3.473(7) no . . N6A C4 3.184(8) no . . N6A C5 3.435(8) no . . N6A C12 3.341(8) no . . N6A C26 3.312(8) no . . N6A C27 3.387(8) no . . N6A C34 3.150(8) no . . N6A C37 3.590(7) no . . N6B C4 3.390(18) no . . N6B C5 3.43(2) no . . N6B C12 3.124(19) no . . N6B C15 3.519(14) no . . N6B C23 3.487(13) no . . N6B C26 3.116(19) no . . N6B C27 3.41(2) no . . N6B C34 3.379(18) no . . C1 C5 3.527(8) no . . C1 C40 3.223(8) no . . C1 C44 3.449(9) no . . C1 C45 3.430(9) no . . C1 C48A 3.346(8) no . . C1 C49B 3.481(19) no . . C2 C5 3.592(9) no . . C2 C39 2.964(8) no . . C2 C40 3.273(9) no . . C3 C6 3.004(9) no . . C3 C11 3.255(9) no . . C4 C7 3.528(10) no . . C4 C11 3.173(9) no . . C4 C48A 3.298(8) no . . C5 C14 3.573(9) no . . C5 C15 3.530(8) no . . C6 C9 2.780(11) no . . C6 C13 2.897(9) no . . C7 C10 2.729(11) no . . C7 C12 3.049(10) no . . C7 C13 3.193(10) no . . C8 C11 2.687(12) no . . C11 C12 3.442(9) no . . C12 C48B 3.26(2) no . . C14 C17 2.889(10) no . . C14 C18 3.078(10) no . . C15 C18 3.008(9) no . . C15 C22 3.489(9) no . . C15 C48B 3.263(16) no . . C15 C49A 3.463(9) no . . C17 C20 2.744(10) no . . C17 C24 2.973(9) no . . C18 C21 2.751(12) no . . C18 C23 3.096(10) no . . C18 C24 3.216(10) no . . C19 C22 2.764(13) no . . C22 C23 3.572(9) no . . C23 C27 3.518(8) no . . C23 C48B 3.243(15) no . . C23 C49A 3.400(9) no . . C24 C27 3.584(8) no . . C25 C28 2.969(8) no . . C25 C33 3.212(10) no . . C26 C29 3.466(9) no . . C26 C33 3.146(9) no . . C26 C46A 3.590(7) no . . C26 C48B 3.30(2) no . . C26 C49A 3.598(10) no . . C27 C36 3.573(8) no . . C27 C37 3.520(8) no . . C28 C31 2.767(10) no . . C28 C35 2.949(9) no . . C29 C32 2.738(11) no . . C29 C34 3.162(9) no . . C29 C35 3.356(9) no . . C30 C33 2.737(11) no . . C33 C34 3.446(9) no . . C34 C48A 3.285(8) no . . C34 C49B 3.57(2) no . . C36 C39 2.993(8) no . . C36 C40 3.322(9) no . . C37 C40 3.251(8) no . . C37 C44 3.436(9) no . . C37 C45 3.395(9) no . . C37 C48A 3.344(8) no . . C37 C49B 3.463(19) no . . C39 C42 2.727(10) no . . C40 C43 2.805(11) no . . C41 C44 2.727(10) no . . C49A C50A 3.116(8) no . . C49B C50B 3.15(2) no . . Cl1A C43 3.584(19) no . 1_455 Cl1B C14 3.55(3) no . 4_454 Cl1B C31 3.54(3) no . 2_556 Cl2A C3 3.483(14) no . . Cl2B C2 3.362(13) no . . Cl2B C3 3.473(13) no . . Cl2B C49B 3.38(2) no . . Cl3B C13 3.596(15) no . 4_454 Cl3B C36 3.593(18) no . 3_656 Cl4A C41 3.519(19) no . . Cl4B C14 3.53(3) no . 4_454 Cl5A C30 3.39(2) no . 3_656 O1 C9 3.457(10) no . 2_646 O1 C47A 3.422(6) no . 1_655 O1 C50B 3.496(18) no . 1_655 O1 C51A 2.940(17) no . 1_655 O1 C51B 3.032(18) no . 1_655 O2 C50A 3.387(8) no . 1_655 O2 C52A 3.36(2) no . 4_555 O2 C52B 3.32(3) no . 4_555 O3 C50A 3.344(6) no . 1_655 O3 C50B 3.231(11) no . 1_655 C2 Cl2B 3.362(13) no . . C3 Cl2A 3.483(14) no . . C3 Cl2B 3.473(13) no . . C9 O1 3.457(10) no . 2_656 C13 Cl3B 3.596(15) no . 4_555 C14 Cl1B 3.55(3) no . 4_555 C14 Cl4B 3.53(3) no . 4_555 C30 Cl5A 3.39(2) no . 3_656 C31 Cl1B 3.54(3) no . 2_546 C36 Cl3B 3.593(18) no . 3_656 C41 Cl4A 3.519(19) no . . C43 Cl1A 3.584(19) no . 1_655 C47A O1 3.422(6) no . 1_455 C49B Cl2B 3.38(2) no . . C50A O2 3.387(8) no . 1_455 C50A O3 3.344(6) no . 1_455 C50B O1 3.496(18) no . 1_455 C50B O3 3.231(11) no . 1_455 C51A O1 2.940(17) no . 1_455 C51B O1 3.032(18) no . 1_455 C52A O2 3.36(2) no . 4_454 C52B O2 3.32(3) no . 4_454 Co1 H2A 3.0958 no . . Co1 H5 3.2208 no . . Co1 H48 3.0676 no . . Co1 H48A 3.1086 no . . Co1 H49B 3.3425 no . . Co1 H49D 3.0454 no . . O1 H5 2.5555 no . . O1 H43 3.0065 no . . O2 H3A 2.7902 no . . O2 H22 2.2539 no . . O3 H2A 1.9083 no . . O3 H5 2.0230 no . . N1 H2 3.1528 no . . N1 H3 3.1687 no . . N1 H3A 2.7499 no . . N1 H5 3.0090 no . . N1 H48 2.6523 no . . N1 H49D 2.6104 no . . N1 H49E 3.5275 no . . N2 H2A 2.8327 no . . N2 H3A 2.6882 no . . N2 H13 3.1650 no . . N2 H14 3.1504 no . . N2 H48A 2.5781 no . . N2 H49A 2.8986 no . . N2 H49B 3.1103 no . . N3 H2A 2.8915 no . . N3 H3A 3.4100 no . . N3 H24 3.1544 no . . N3 H25 3.1849 no . . N3 H48A 2.6386 no . . N3 H49B 2.5194 no . . N4 H3A 3.4548 no . . N4 H5 2.9982 no . . N4 H35 3.1753 no . . N4 H36 3.1415 no . . N4 H48 2.6398 no . . N4 H49D 2.5437 no . . N4 H49F 3.5260 no . . N5 H3A 2.8944 no . . N6A H47 3.0740 no . . N6A H49A 2.9533 no . . N6A H49B 2.7724 no . . N6A H49C 3.3086 no . . N6B H47A 3.0693 no . . N6B H49D 2.6808 no . . N6B H49E 3.1740 no . . N6B H49F 3.1748 no . . N7A H48 3.0776 no . . N7A H49A 3.0729 no . . N7A H49B 3.2417 no . . N7A H49C 2.6770 no . . N7B H48A 3.0811 no . . N7B H49D 3.3361 no . . N7B H49E 2.8611 no . . N7B H49F 2.8600 no . . C1 H3 3.1305 no . . C1 H3A 3.4006 no . . C1 H5 2.7469 no . . C1 H40 3.1854 no . . C1 H48 2.7225 no . . C1 H49D 2.6238 no . . C2 H40 3.1685 no . . C2 H48 3.3149 no . . C2 H49D 3.2485 no . . C3 H11 2.9911 no . . C3 H48 3.5414 no . . C3 H49D 3.5344 no . . C4 H2 3.1376 no . . C4 H11 3.0347 no . . C4 H48 3.1964 no . . C4 H49D 3.2086 no . . C4 H49E 3.5147 no . . C5 H3 2.8340 no . . C5 H7 2.6061 no . . C5 H11 2.6438 no . . C5 H13 2.8187 no . . C6 H3 2.8465 no . . C6 H8 3.2360 no . . C6 H10 3.2343 no . . C6 H13 2.7141 no . . C7 H9 3.2435 no . . C7 H11 3.1627 no . . C7 H13 2.8048 no . . C8 H10 3.1619 no . . C8 H13 3.5873 no . . C9 H7 3.2331 no . . C9 H11 3.1733 no . . C10 H8 3.1576 no . . C11 H3 2.8614 no . . C11 H7 3.1718 no . . C11 H9 3.1893 no . . C11 H13 3.4043 no . . C12 H3A 3.5565 no . . C12 H7 2.9604 no . . C12 H14 3.1391 no . . C12 H48A 3.1857 no . . C12 H49A 3.0285 no . . C13 H7 3.1409 no . . C13 H48A 3.5596 no . . C13 H49A 3.2145 no . . C14 H18 3.0055 no . . C14 H48A 3.2895 no . . C14 H49A 3.2153 no . . C15 H2A 2.4948 no . . C15 H3A 3.2370 no . . C15 H13 3.1128 no . . C15 H18 2.8808 no . . C15 H48A 2.6499 no . . C15 H49A 3.0080 no . . C15 H49B 3.1222 no . . C16 H3A 3.4327 no . . C16 H14 2.9105 no . . C16 H18 2.6554 no . . C16 H22 2.6431 no . . C16 H24 2.9237 no . . C16 H48A 3.1131 no . . C16 H49B 3.2921 no . . C17 H2A 3.1072 no . . C17 H14 2.6895 no . . C17 H19 3.2428 no . . C17 H21 3.2391 no . . C17 H24 2.7789 no . . C18 H14 2.7348 no . . C18 H20 3.1972 no . . C18 H22 3.2054 no . . C18 H24 2.8713 no . . C18 H48A 3.5265 no . . C19 H14 3.4313 no . . C19 H21 3.2382 no . . C20 H18 3.1994 no . . C20 H22 3.2202 no . . C21 H19 3.2373 no . . C22 H2A 3.4568 no . . C22 H14 3.3660 no . . C22 H18 3.1996 no . . C22 H20 3.2211 no . . C22 H24 3.5561 no . . C23 H2A 2.5984 no . . C23 H18 2.9190 no . . C23 H25 3.1380 no . . C23 H48A 2.6428 no . . C23 H49B 2.5265 no . . C24 H18 3.0396 no . . C24 H48A 3.2517 no . . C24 H49B 2.8589 no . . C25 H33 3.0189 no . . C25 H48A 3.5666 no . . C25 H49B 3.0278 no . . C26 H24 3.1460 no . . C26 H29 3.5994 no . . C26 H33 3.0475 no . . C26 H48A 3.2409 no . . C26 H49B 2.8375 no . . C27 H25 2.8456 no . . C27 H29 2.6346 no . . C27 H33 2.6410 no . . C27 H35 2.8354 no . . C28 H25 2.8065 no . . C28 H30 3.2559 no . . C28 H32 3.2296 no . . C28 H35 2.7780 no . . C29 H31 3.2344 no . . C29 H33 3.2029 no . . C29 H35 2.9881 no . . C30 H32 3.1776 no . . C31 H29 3.2272 no . . C31 H33 3.2008 no . . C32 H30 3.1801 no . . C33 H25 2.8021 no . . C33 H29 3.2054 no . . C33 H31 3.2063 no . . C33 H35 3.4695 no . . C34 H29 3.0882 no . . C34 H33 3.5691 no . . C34 H36 3.1275 no . . C34 H48 3.1905 no . . C34 H49D 3.1182 no . . C34 H49F 3.4929 no . . C35 H29 3.3079 no . . C35 H48 3.5619 no . . C35 H49D 3.4597 no . . C36 H40 3.2457 no . . C36 H48 3.3280 no . . C36 H49D 3.1867 no . . C37 H5 2.7255 no . . C37 H35 3.1261 no . . C37 H40 3.2263 no . . C37 H48 2.7261 no . . C37 H49D 2.5795 no . . C38 H2 2.9186 no . . C38 H3A 3.5678 no . . C38 H36 2.9130 no . . C38 H40 2.8344 no . . C38 H48 3.2269 no . . C38 H49D 3.0820 no . . C39 H2 2.7733 no . . C39 H5 3.1416 no . . C39 H36 2.7978 no . . C39 H41 3.2326 no . . C39 H43 3.2451 no . . C40 H2 2.8388 no . . C40 H36 2.8929 no . . C40 H42 3.2646 no . . C41 H43 3.2003 no . . C42 H40 3.2746 no . . C43 H41 3.1892 no . . C44 H5 3.1080 no . . C44 H36 3.5736 no . . C44 H40 3.2414 no . . C44 H42 3.1649 no . . C45 H43 2.8492 no . . C46A H47 3.1062 no . . C46A H48 3.1038 no . . C46A H50A 2.6474 no . . C46A H50B 3.2389 no . . C46A H50C 2.9598 no . . C46B H47A 3.1179 no . . C46B H48A 3.1135 no . . C46B H50D 3.2737 no . . C46B H50E 2.9040 no . . C46B H50F 2.6942 no . . C47A H50A 3.2360 no . . C47A H50B 2.6504 no . . C47A H50C 2.9556 no . . C47B H50D 2.6211 no . . C47B H50E 3.0180 no . . C47B H50F 3.2031 no . . C49A H18 3.2886 no . . C49A H50A 2.7847 no . . C49A H50C 3.4322 no . . C49B H50E 3.3350 no . . C49B H50F 2.9026 no . . C50A H47 2.8008 no . . C50A H49A 3.5707 no . . C50A H49C 2.7402 no . . C50B H47A 2.8003 no . . C50B H49E 3.1256 no . . C50B H49F 3.1233 no . . H2 H3 2.4841 no . . H2 H40 2.8233 no . . H2A H3A 1.9961 no . . H2A H22 3.0394 no . . H3 H11 2.6819 no . . H3A H5 2.1323 no . . H7 H8 2.3411 no . . H7 H13 2.8927 no . . H7 H49A 3.5977 no . . H8 H9 2.2778 no . . H9 H10 2.2683 no . . H10 H11 2.2852 no . . H13 H14 2.4496 no . . H14 H18 2.8563 no . . H18 H19 2.3057 no . . H18 H24 2.8561 no . . H18 H48A 2.7476 no . . H18 H49A 3.0179 no . . H18 H49B 2.8044 no . . H18 H49C 3.5688 no . . H19 H20 2.3037 no . . H20 H21 2.2961 no . . H21 H22 2.3432 no . . H24 H25 2.4710 no . . H24 H49B 3.4104 no . . H25 H33 2.7008 no . . H29 H30 2.3567 no . . H29 H35 3.0626 no . . H29 H49F 3.5851 no . . H30 H31 2.2744 no . . H31 H32 2.2661 no . . H32 H33 2.3059 no . . H35 H36 2.4585 no . . H36 H40 2.9106 no . . H40 H41 2.3960 no . . H40 H48 3.5068 no . . H40 H49D 3.3820 no . . H41 H42 2.2801 no . . H42 H43 2.2376 no . . H47 H48 2.4638 no . . H47 H50B 2.6332 no . . H47 H50C 3.1649 no . . H47A H48A 2.4648 no . . H47A H50D 2.5784 no . . H47A H50E 3.2680 no . . H47A H50F 3.5719 no . . H49A H50A 3.3276 no . . H49B H50A 3.4959 no . . H49C H50A 2.1609 no . . H49C H50B 3.5742 no . . H49C H50C 3.0822 no . . H49E H50E 3.4642 no . . H49E H50F 2.6097 no . . H49F H50E 3.0323 no . . H49F H50F 2.9391 no . . Cl1A H13 3.1148 no . 4_454 Cl1A H14 3.2554 no . 4_454 Cl1A H43 3.2635 no . 1_455 Cl1B H13 3.2201 no . 4_454 Cl1B H14 3.0312 no . 4_454 Cl1B H31 3.5229 no . 2_556 Cl2A H2 3.5674 no . . Cl2A H3 3.1987 no . . Cl2A H14 3.1159 no . 4_454 Cl2A H30 3.5613 no . 2_556 Cl2A H31 3.4416 no . 2_556 Cl2B H2 3.2801 no . . Cl2B H3 3.4542 no . . Cl2B H40 3.4089 no . . Cl2B H49D 3.4244 no . . Cl2B H49E 2.5980 no . . Cl3A H13 3.0964 no . 4_454 Cl3A H36 3.0189 no . 3_656 Cl3A H43 3.1781 no . 1_455 Cl3B H13 2.8215 no . 4_454 Cl3B H36 2.8554 no . 3_656 Cl3B H43 3.0413 no . 1_455 Cl4A H2 3.2191 no . . Cl4A H14 3.5428 no . 4_454 Cl4A H35 3.4363 no . 3_656 Cl4A H41 3.3145 no . . Cl4B H2 3.0451 no . . Cl4B H14 3.1627 no . 4_454 Cl5A H7 3.2846 no . 4_554 Cl5A H8 3.5438 no . 4_554 Cl5A H30 3.4775 no . 3_656 Cl5A H35 3.0995 no . 3_656 Cl5A H50C 2.8681 no . 4_554 Cl5B H2A 3.3979 no . 4_454 Cl5B H3A 3.1752 no . 4_454 Cl5B H35 3.0331 no . 3_656 Cl5B H50D 3.3131 no . 4_554 Cl6A H22 3.3970 no . 4_454 Cl6A H24 3.3032 no . 2_656 Cl6A H25 3.3365 no . 2_656 Cl6A H50C 3.5789 no . 4_554 Cl6B H7 3.4046 no . 4_554 Cl6B H47A 3.2264 no . 4_554 O1 H9 2.6811 no . 2_646 O1 H31 3.0328 no . 2_656 O1 H32 3.5202 no . 2_656 O1 H42 3.1515 no . 3_756 O1 H47 2.4923 no . 1_655 O1 H49E 3.3089 no . 1_655 O1 H49F 3.3245 no . 1_655 O1 H50E 3.3189 no . 1_655 O1 H50F 2.8029 no . 1_655 O1 H51 2.0119 no . 1_655 O1 H51A 2.0861 no . 1_655 O2 H21 3.5072 no . 3_757 O2 H50A 3.0892 no . 1_655 O2 H50B 3.3356 no . 1_655 O2 H50C 3.1753 no . 1_655 O2 H50D 3.1379 no . 1_655 O2 H52 2.4629 no . 4_555 O2 H52A 2.4356 no . 4_555 O3 H10 3.0152 no . 2_646 O3 H50B 2.6990 no . 1_655 O3 H50C 3.1908 no . 1_655 O3 H50D 2.6614 no . 1_655 O3 H50E 3.1685 no . 1_655 O3 H50F 3.3730 no . 1_655 N1 H32 3.3113 no . 2_656 N3 H21 3.5781 no . 3_757 N4 H10 3.0295 no . 2_646 N5 H9 3.3077 no . 2_646 N5 H10 3.1487 no . 2_646 N5 H31 3.5994 no . 2_656 N5 H32 2.8218 no . 2_656 N5 H50E 3.5908 no . 1_655 N5 H50F 3.3682 no . 1_655 C1 H32 2.9048 no . 2_656 C2 H32 2.9890 no . 2_656 C2 H33 3.3009 no . 2_656 C3 H32 3.4561 no . 2_656 C3 H33 3.0135 no . 2_656 C4 H32 3.5984 no . 2_656 C4 H33 3.5515 no . 2_656 C6 H30 3.4798 no . 2_556 C7 H30 2.8777 no . 2_556 C8 H29 3.1369 no . 2_556 C8 H30 3.2062 no . 2_556 C8 H42 3.2201 no . 4_455 C9 H20 3.1513 no . 4_454 C9 H29 3.5598 no . 2_556 C9 H42 3.5248 no . 4_455 C9 H47 3.5992 no . 2_556 C9 H50B 3.4953 no . 2_556 C9 H50E 2.8105 no . 2_556 C10 H5 3.4596 no . 2_656 C10 H20 2.9710 no . 4_454 C10 H50E 3.1999 no . 2_556 C11 H20 3.3590 no . 4_454 C11 H33 3.4622 no . 2_656 C14 H52 3.0621 no . 4_555 C14 H52A 3.5451 no . 4_555 C15 H52 3.0206 no . 4_555 C15 H52A 3.4142 no . 4_555 C16 H52 3.1038 no . 4_555 C16 H52A 3.2522 no . 4_555 C17 H52 3.3710 no . 4_555 C17 H52A 3.4133 no . 4_555 C18 H49C 3.3395 no . 3_657 C19 H29 3.5098 no . 3_657 C19 H47A 3.4750 no . 3_657 C19 H49C 3.2877 no . 3_657 C19 H50A 3.1330 no . 3_657 C20 H50A 3.0448 no . 3_657 C20 H50B 3.4371 no . 3_657 C20 H50E 3.5354 no . 3_657 C21 H3 3.5870 no . 4_555 C21 H50A 3.4678 no . 3_657 C22 H22 3.4634 no . 3_757 C22 H52 3.1651 no . 4_555 C22 H52A 2.9927 no . 4_555 C23 H21 3.3560 no . 3_757 C24 H21 3.2676 no . 3_757 C24 H22 3.1831 no . 3_757 C24 H49C 3.3888 no . 3_657 C25 H19 3.4024 no . 3_657 C25 H21 3.4244 no . 3_757 C26 H19 3.5596 no . 3_657 C26 H21 3.5908 no . 3_757 C27 H11 3.3253 no . 2_646 C28 H11 3.5161 no . 2_646 C28 H19 3.3425 no . 3_657 C29 H8 3.4685 no . 2_546 C29 H19 2.9403 no . 3_657 C29 H20 3.5973 no . 3_657 C30 H7 3.5284 no . 2_546 C30 H19 3.5465 no . 3_657 C31 H50F 3.0290 no . 2_546 C31 H51 3.5221 no . 2_546 C32 H5 3.5862 no . 2_646 C33 H11 3.1198 no . 2_646 C34 H10 3.2949 no . 2_646 C34 H11 3.2736 no . 2_646 C35 H11 3.3001 no . 2_646 C35 H41 3.4822 no . 3_656 C36 H41 2.9819 no . 3_656 C37 H10 3.2194 no . 2_646 C38 H32 3.3427 no . 2_656 C40 H40 3.5101 no . 3_656 C40 H41 3.3303 no . 3_656 C41 H36 3.4341 no . 3_656 C41 H40 3.1994 no . 3_656 C42 H8 3.3542 no . 4_554 C43 H43 2.9654 no . 3_756 C43 H51A 3.1554 no . 1_655 C44 H43 3.5719 no . 3_756 C44 H51 3.5519 no . 1_655 C44 H51A 3.2575 no . 1_655 C45 H9 3.1174 no . 2_646 C45 H31 3.4453 no . 2_656 C45 H32 3.0997 no . 2_656 C45 H47 3.5156 no . 1_655 C45 H50F 3.4190 no . 1_655 C45 H51 2.8873 no . 1_655 C45 H51A 2.8305 no . 1_655 C47A H9 3.2422 no . 2_546 C47A H31 3.3299 no . 2_556 C47B H19 3.5114 no . 3_657 C49A H24 3.4455 no . 3_657 C50A H2A 2.9960 no . 1_455 C50A H3A 3.2167 no . 1_455 C50B H2A 3.4718 no . 1_455 C50B H3A 3.0924 no . 1_455 C50B H5 3.1353 no . 1_455 C50B H9 3.0049 no . 2_546 C50B H31 3.1085 no . 2_556 C51A H31 3.3715 no . 2_556 C51A H43 3.3088 no . 1_455 C51B H13 3.5736 no . 4_454 C51B H43 3.0952 no . 1_455 C52A H2A 3.5070 no . 4_454 C52A H22 3.4388 no . 4_454 C52A H50C 3.3580 no . 4_554 C52B H2A 3.4696 no . 4_454 C52B H22 3.3908 no . 4_454 H2 Cl2A 3.5674 no . . H2 Cl2B 3.2801 no . . H2 Cl4A 3.2191 no . . H2 Cl4B 3.0451 no . . H2 H32 3.2459 no . 2_656 H2 H33 3.4946 no . 2_656 H2A Cl5B 3.3979 no . 4_555 H2A C50A 2.9960 no . 1_655 H2A C50B 3.4718 no . 1_655 H2A C52A 3.5070 no . 4_555 H2A C52B 3.4696 no . 4_555 H2A H21 3.5587 no . 3_757 H2A H50A 2.9160 no . 1_655 H2A H50B 2.7930 no . 1_655 H2A H50C 2.7683 no . 1_655 H2A H50D 2.5951 no . 1_655 H2A H50E 3.5884 no . 1_655 H2A H52 2.6733 no . 4_555 H2A H52A 2.7199 no . 4_555 H3 Cl2A 3.1987 no . . H3 Cl2B 3.4542 no . . H3 C21 3.5870 no . 4_454 H3 H20 3.3400 no . 4_454 H3 H21 3.2950 no . 4_454 H3 H33 3.0178 no . 2_656 H3A Cl5B 3.1752 no . 4_555 H3A C50A 3.2167 no . 1_655 H3A C50B 3.0924 no . 1_655 H3A H32 3.3172 no . 2_656 H3A H50B 2.7368 no . 1_655 H3A H50C 2.8444 no . 1_655 H3A H50D 2.4511 no . 1_655 H3A H50E 3.2684 no . 1_655 H3A H50F 3.1054 no . 1_655 H5 C10 3.4596 no . 2_646 H5 C32 3.5862 no . 2_656 H5 C50B 3.1353 no . 1_655 H5 H9 3.1083 no . 2_646 H5 H10 2.7979 no . 2_646 H5 H31 3.3610 no . 2_656 H5 H32 2.8723 no . 2_656 H5 H50B 3.0140 no . 1_655 H5 H50D 3.1306 no . 1_655 H5 H50E 2.9464 no . 1_655 H5 H50F 2.8056 no . 1_655 H7 Cl5A 3.2846 no . 4_455 H7 Cl6B 3.4046 no . 4_455 H7 C30 3.5284 no . 2_556 H7 H30 2.7925 no . 2_556 H8 Cl5A 3.5438 no . 4_455 H8 C29 3.4685 no . 2_556 H8 C42 3.3542 no . 4_455 H8 H29 2.8701 no . 2_556 H8 H30 3.3149 no . 2_556 H8 H42 2.6061 no . 4_455 H8 H49F 3.5661 no . 2_556 H9 O1 2.6811 no . 2_656 H9 N5 3.3077 no . 2_656 H9 C45 3.1174 no . 2_656 H9 C47A 3.2422 no . 2_556 H9 C50B 3.0049 no . 2_556 H9 H5 3.1083 no . 2_656 H9 H20 3.4331 no . 4_454 H9 H42 3.1925 no . 4_455 H9 H47 2.6998 no . 2_556 H9 H49F 3.0661 no . 2_556 H9 H50B 2.9447 no . 2_556 H9 H50E 2.1697 no . 2_556 H9 H50F 3.0842 no . 2_556 H10 O3 3.0152 no . 2_656 H10 N4 3.0295 no . 2_656 H10 N5 3.1487 no . 2_656 H10 C34 3.2949 no . 2_656 H10 C37 3.2194 no . 2_656 H10 H5 2.7979 no . 2_656 H10 H20 3.1274 no . 4_454 H10 H21 3.3380 no . 4_454 H10 H50B 3.1689 no . 2_556 H10 H50E 2.9352 no . 2_556 H11 C27 3.3253 no . 2_656 H11 C28 3.5161 no . 2_656 H11 C33 3.1198 no . 2_656 H11 C34 3.2736 no . 2_656 H11 C35 3.3001 no . 2_656 H11 H21 3.5405 no . 4_454 H11 H33 2.5679 no . 2_656 H11 H35 3.3927 no . 2_656 H13 Cl1A 3.1148 no . 4_555 H13 Cl1B 3.2201 no . 4_555 H13 Cl3A 3.0964 no . 4_555 H13 Cl3B 2.8215 no . 4_555 H13 C51B 3.5736 no . 4_555 H14 Cl1A 3.2554 no . 4_555 H14 Cl1B 3.0312 no . 4_555 H14 Cl2A 3.1159 no . 4_555 H14 Cl4A 3.5428 no . 4_555 H14 Cl4B 3.1627 no . 4_555 H14 H52 3.0651 no . 4_555 H14 H52A 3.4827 no . 4_555 H18 H25 3.5027 no . 3_657 H18 H49C 3.3067 no . 3_657 H19 C25 3.4024 no . 3_657 H19 C26 3.5596 no . 3_657 H19 C28 3.3425 no . 3_657 H19 C29 2.9403 no . 3_657 H19 C30 3.5465 no . 3_657 H19 C47B 3.5114 no . 3_657 H19 H25 3.1663 no . 3_657 H19 H29 2.7991 no . 3_657 H19 H47A 3.5415 no . 3_657 H19 H49B 3.4048 no . 3_657 H19 H49C 3.2234 no . 3_657 H19 H50A 3.3511 no . 3_657 H20 C9 3.1513 no . 4_555 H20 C10 2.9710 no . 4_555 H20 C11 3.3590 no . 4_555 H20 C29 3.5973 no . 3_657 H20 H3 3.3400 no . 4_555 H20 H9 3.4331 no . 4_555 H20 H10 3.1274 no . 4_555 H20 H29 3.1231 no . 3_657 H20 H30 3.4005 no . 3_657 H20 H50A 3.2334 no . 3_657 H20 H50B 3.2197 no . 3_657 H20 H50E 3.1088 no . 3_657 H21 O2 3.5072 no . 3_757 H21 N3 3.5781 no . 3_757 H21 C23 3.3560 no . 3_757 H21 C24 3.2676 no . 3_757 H21 C25 3.4244 no . 3_757 H21 C26 3.5908 no . 3_757 H21 H2A 3.5587 no . 3_757 H21 H3 3.2950 no . 4_555 H21 H10 3.3380 no . 4_555 H21 H11 3.5405 no . 4_555 H21 H24 3.5763 no . 3_757 H22 Cl6A 3.3970 no . 4_555 H22 C22 3.4634 no . 3_757 H22 C24 3.1831 no . 3_757 H22 C52A 3.4388 no . 4_555 H22 C52B 3.3908 no . 4_555 H22 H22 3.2642 no . 3_757 H22 H24 2.8384 no . 3_757 H22 H52 2.7871 no . 4_555 H22 H52A 2.4774 no . 4_555 H24 Cl6A 3.3032 no . 2_646 H24 C49A 3.4455 no . 3_657 H24 H21 3.5763 no . 3_757 H24 H22 2.8384 no . 3_757 H24 H47A 2.7963 no . 3_657 H24 H49C 2.6075 no . 3_657 H24 H50A 3.4117 no . 3_657 H25 Cl6A 3.3365 no . 2_646 H25 H18 3.5027 no . 3_657 H25 H19 3.1663 no . 3_657 H29 C8 3.1369 no . 2_546 H29 C9 3.5598 no . 2_546 H29 C19 3.5098 no . 3_657 H29 H8 2.8701 no . 2_546 H29 H19 2.7991 no . 3_657 H29 H20 3.1231 no . 3_657 H30 Cl2A 3.5613 no . 2_546 H30 Cl5A 3.4775 no . 3_656 H30 C6 3.4798 no . 2_546 H30 C7 2.8777 no . 2_546 H30 C8 3.2062 no . 2_546 H30 H7 2.7925 no . 2_546 H30 H8 3.3149 no . 2_546 H30 H20 3.4005 no . 3_657 H31 Cl1B 3.5229 no . 2_546 H31 Cl2A 3.4416 no . 2_546 H31 O1 3.0328 no . 2_646 H31 N5 3.5994 no . 2_646 H31 C45 3.4454 no . 2_646 H31 C47A 3.3299 no . 2_546 H31 C50B 3.1085 no . 2_546 H31 C51A 3.3715 no . 2_546 H31 H5 3.3610 no . 2_646 H31 H47 2.8744 no . 2_546 H31 H49E 3.1314 no . 2_546 H31 H50C 3.3928 no . 2_546 H31 H50D 3.3094 no . 2_546 H31 H50F 2.2167 no . 2_546 H31 H51 2.9107 no . 2_546 H31 H51A 3.3993 no . 2_546 H32 O1 3.5202 no . 2_646 H32 N1 3.3113 no . 2_646 H32 N5 2.8218 no . 2_646 H32 C1 2.9048 no . 2_646 H32 C2 2.9890 no . 2_646 H32 C3 3.4561 no . 2_646 H32 C4 3.5984 no . 2_646 H32 C38 3.3427 no . 2_646 H32 C45 3.0997 no . 2_646 H32 H2 3.2459 no . 2_646 H32 H3A 3.3172 no . 2_646 H32 H5 2.8723 no . 2_646 H33 C2 3.3009 no . 2_646 H33 C3 3.0135 no . 2_646 H33 C4 3.5515 no . 2_646 H33 C11 3.4622 no . 2_646 H33 H2 3.4946 no . 2_646 H33 H3 3.0178 no . 2_646 H33 H11 2.5679 no . 2_646 H35 Cl4A 3.4363 no . 3_656 H35 Cl5A 3.0995 no . 3_656 H35 Cl5B 3.0331 no . 3_656 H35 H11 3.3927 no . 2_646 H35 H41 3.5111 no . 3_656 H36 Cl3A 3.0189 no . 3_656 H36 Cl3B 2.8554 no . 3_656 H36 C41 3.4341 no . 3_656 H36 H41 2.5562 no . 3_656 H40 Cl2B 3.4089 no . . H40 C40 3.5101 no . 3_656 H40 C41 3.1994 no . 3_656 H40 H40 3.3356 no . 3_656 H40 H41 2.7510 no . 3_656 H41 Cl4A 3.3145 no . . H41 C35 3.4822 no . 3_656 H41 C36 2.9819 no . 3_656 H41 C40 3.3303 no . 3_656 H41 H35 3.5111 no . 3_656 H41 H36 2.5562 no . 3_656 H41 H40 2.7510 no . 3_656 H41 H49F 3.5713 no . 3_656 H42 O1 3.1515 no . 3_756 H42 C8 3.2201 no . 4_554 H42 C9 3.5248 no . 4_554 H42 H8 2.6061 no . 4_554 H42 H9 3.1925 no . 4_554 H42 H49F 3.1788 no . 3_656 H42 H51A 3.4587 no . 3_656 H43 Cl1A 3.2635 no . 1_655 H43 Cl3A 3.1781 no . 1_655 H43 Cl3B 3.0413 no . 1_655 H43 C43 2.9654 no . 3_756 H43 C44 3.5719 no . 3_756 H43 C51A 3.3088 no . 1_655 H43 C51B 3.0952 no . 1_655 H43 H43 2.4847 no . 3_756 H43 H51 3.1111 no . 1_655 H43 H51A 2.5650 no . 1_655 H47 O1 2.4923 no . 1_455 H47 C9 3.5992 no . 2_546 H47 C45 3.5156 no . 1_455 H47 H9 2.6998 no . 2_546 H47 H31 2.8744 no . 2_556 H47 H51 3.0100 no . . H47A Cl6B 3.2264 no . 4_455 H47A C19 3.4750 no . 3_657 H47A H19 3.5415 no . 3_657 H47A H24 2.7963 no . 3_657 H47A H52A 3.5299 no . 4_455 H49B H19 3.4048 no . 3_657 H49C C18 3.3395 no . 3_657 H49C C19 3.2877 no . 3_657 H49C C24 3.3888 no . 3_657 H49C H18 3.3067 no . 3_657 H49C H19 3.2234 no . 3_657 H49C H24 2.6075 no . 3_657 H49D Cl2B 3.4244 no . . H49E Cl2B 2.5980 no . . H49E O1 3.3089 no . 1_455 H49E H31 3.1314 no . 2_556 H49E H51A 3.3292 no . . H49F O1 3.3245 no . 1_455 H49F H8 3.5661 no . 2_546 H49F H9 3.0661 no . 2_546 H49F H41 3.5713 no . 3_656 H49F H42 3.1788 no . 3_656 H50A O2 3.0892 no . 1_455 H50A C19 3.1330 no . 3_657 H50A C20 3.0448 no . 3_657 H50A C21 3.4678 no . 3_657 H50A H2A 2.9160 no . 1_455 H50A H19 3.3511 no . 3_657 H50A H20 3.2334 no . 3_657 H50A H24 3.4117 no . 3_657 H50B O2 3.3356 no . 1_455 H50B O3 2.6990 no . 1_455 H50B C9 3.4953 no . 2_546 H50B C20 3.4371 no . 3_657 H50B H2A 2.7930 no . 1_455 H50B H3A 2.7368 no . 1_455 H50B H5 3.0140 no . 1_455 H50B H9 2.9447 no . 2_546 H50B H10 3.1689 no . 2_546 H50B H20 3.2197 no . 3_657 H50C Cl5A 2.8681 no . 4_455 H50C Cl6A 3.5789 no . 4_455 H50C O2 3.1753 no . 1_455 H50C O3 3.1908 no . 1_455 H50C C52A 3.3580 no . 4_455 H50C H2A 2.7683 no . 1_455 H50C H3A 2.8444 no . 1_455 H50C H31 3.3928 no . 2_556 H50C H52 3.2380 no . 4_455 H50D Cl5B 3.3131 no . 4_455 H50D O2 3.1379 no . 1_455 H50D O3 2.6614 no . 1_455 H50D H2A 2.5951 no . 1_455 H50D H3A 2.4511 no . 1_455 H50D H5 3.1306 no . 1_455 H50D H31 3.3094 no . 2_556 H50D H52A 3.5626 no . 4_455 H50E O1 3.3189 no . 1_455 H50E O3 3.1685 no . 1_455 H50E N5 3.5908 no . 1_455 H50E C9 2.8105 no . 2_546 H50E C10 3.1999 no . 2_546 H50E C20 3.5354 no . 3_657 H50E H2A 3.5884 no . 1_455 H50E H3A 3.2684 no . 1_455 H50E H5 2.9464 no . 1_455 H50E H9 2.1697 no . 2_546 H50E H10 2.9352 no . 2_546 H50E H20 3.1088 no . 3_657 H50F O1 2.8029 no . 1_455 H50F O3 3.3730 no . 1_455 H50F N5 3.3682 no . 1_455 H50F C31 3.0290 no . 2_556 H50F C45 3.4190 no . 1_455 H50F H3A 3.1054 no . 1_455 H50F H5 2.8056 no . 1_455 H50F H9 3.0842 no . 2_546 H50F H31 2.2167 no . 2_556 H51 O1 2.0119 no . 1_455 H51 C31 3.5221 no . 2_556 H51 C44 3.5519 no . 1_455 H51 C45 2.8873 no . 1_455 H51 H31 2.9107 no . 2_556 H51 H43 3.1111 no . 1_455 H51 H47 3.0100 no . . H51A O1 2.0861 no . 1_455 H51A C43 3.1554 no . 1_455 H51A C44 3.2575 no . 1_455 H51A C45 2.8305 no . 1_455 H51A H31 3.3993 no . 2_556 H51A H42 3.4587 no . 3_656 H51A H43 2.5650 no . 1_455 H51A H49E 3.3292 no . . H52 O2 2.4629 no . 4_454 H52 C14 3.0621 no . 4_454 H52 C15 3.0206 no . 4_454 H52 C16 3.1038 no . 4_454 H52 C17 3.3710 no . 4_454 H52 C22 3.1651 no . 4_454 H52 H2A 2.6733 no . 4_454 H52 H14 3.0651 no . 4_454 H52 H22 2.7871 no . 4_454 H52 H50C 3.2380 no . 4_554 H52A O2 2.4356 no . 4_454 H52A C14 3.5451 no . 4_454 H52A C15 3.4142 no . 4_454 H52A C16 3.2522 no . 4_454 H52A C17 3.4133 no . 4_454 H52A C22 2.9927 no . 4_454 H52A H2A 2.7199 no . 4_454 H52A H14 3.4827 no . 4_454 H52A H22 2.4774 no . 4_454 H52A H47A 3.5299 no . 4_554 H52A H50D 3.5626 no . 4_554 #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag O2 H2A O3 . . . 2.704(5) 0.820 1.908 163.2 no N5 H5 O3 . . . 2.788(6) 0.860 2.023 147.8 no _database_code_depnum_ccdc_archive 'CCDC 908587' ####################################################################### # # 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_Co-lpp-Cy2Im-2b #TrackingRef 'CIF of 2b.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C63.25 H55 Cl9.75 Co N7 O3' _chemical_formula_moiety 'C63.25 H55 Cl9.75 Co N7 O3' _chemical_formula_weight 1365.78 _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 12.8101(2) _cell_length_b 12.89360(10) _cell_length_c 21.8022(10) _cell_angle_alpha 87.933(5) _cell_angle_beta 80.665(5) _cell_angle_gamma 62.769(3) _cell_volume 3156.53(19) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9705 _cell_measurement_theta_min 3.07 _cell_measurement_theta_max 27.51 _cell_measurement_temperature 173 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.320 _exptl_crystal_size_mid 0.210 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.437 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1400.50 _exptl_absorpt_coefficient_mu 0.735 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.673 _exptl_absorpt_correction_T_max 0.863 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 173 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 20420 _diffrn_reflns_av_R_equivalents 0.0319 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.972 _diffrn_measured_fraction_theta_full 0.972 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 23 _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 10812 _reflns_number_gt 9591 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0570 _refine_ls_wR_factor_ref 0.1185 _refine_ls_number_restraints 945 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 10808 _refine_ls_number_parameters 1018 _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0079P)^2^+6.1379P] 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 0.005 _refine_diff_density_max 0.770 _refine_diff_density_min -0.810 _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) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Co Co 0.3494 0.9721 ; 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 Co1 Co 0.82830(3) 0.70139(3) 0.706478(17) 0.02254(11) Uani 1.0 2 d . . . Cl1B Cl 0.6074(6) 0.5545(5) 1.0367(3) 0.093(2) Uani 0.2500 2 d . . . Cl2B Cl 0.4409(10) 0.5976(10) 0.9539(5) 0.165(5) Uani 0.2500 2 d . . . Cl3B Cl 0.5105(8) 0.3954(6) 1.0277(5) 0.107(3) Uani 0.2500 2 d . . . Cl4A Cl 1.25483(17) 0.58171(19) 0.68581(12) 0.0870(9) Uani 0.7500 2 d . . . Cl5A Cl 1.43996(17) 0.50705(19) 0.57924(9) 0.0978(7) Uani 0.7500 2 d . . . Cl6A Cl 1.48187(16) 0.38701(17) 0.69288(9) 0.0884(6) Uani 0.7500 2 d . . . Cl7B Cl 1.2693(7) 0.5996(6) 0.6552(4) 0.099(3) Uani 0.2500 2 d . . . Cl8B Cl 1.4851(6) 0.3904(6) 0.6160(4) 0.119(3) Uani 0.2500 2 d . . . Cl9B Cl 1.3848(8) 0.4382(8) 0.7454(3) 0.154(4) Uani 0.2500 2 d . . . Cl10 Cl 0.1847(9) 1.1898(7) 0.8754(4) 0.100(3) Uani 0.5000 2 d . . . Cl11 Cl 0.2994(3) 1.3344(3) 0.84537(12) 0.0767(8) Uani 0.5000 2 d . . . Cl12 Cl 0.1432(4) 1.3722(4) 0.96109(12) 0.1152(15) Uani 0.5000 2 d . . . Cl13 Cl 0.0430(6) 1.3451(5) 0.9691(2) 0.192(3) Uani 0.5000 2 d . . . Cl14 Cl 0.2395(6) 1.3762(5) 0.9060(4) 0.219(3) Uani 0.5000 2 d . . . Cl15 Cl 0.2023(9) 1.1868(8) 0.8691(4) 0.107(3) Uani 0.5000 2 d . . . Cl16 Cl 0.38036(12) 0.96485(11) 0.75855(8) 0.0883(5) Uani 1.0 2 d . . . Cl17 Cl 0.42151(11) 0.76017(14) 0.69139(8) 0.0914(5) Uani 1.0 2 d . . . Cl18 Cl 0.47273(12) 0.74437(15) 0.81530(8) 0.0987(6) Uani 1.0 2 d . . . O1 O 0.6982(3) 0.6699(2) 0.58343(10) 0.0393(6) Uani 1.0 2 d . . . O2 O 0.6211(2) 0.8943(2) 0.58223(11) 0.0390(6) Uani 1.0 2 d . . . O3 O 1.0311(2) 0.45215(19) 0.78031(10) 0.0343(5) Uani 1.0 2 d . . . N1 N 0.7434(3) 0.6158(3) 0.68355(11) 0.0269(6) Uani 1.0 2 d . . . N2 N 0.7722(3) 0.6838(2) 0.79056(11) 0.0243(6) Uani 1.0 2 d . . . N3 N 0.7096(3) 0.8659(2) 0.71348(11) 0.0252(6) Uani 1.0 2 d . . . N4 N 0.8757(2) 0.7195(2) 0.62185(11) 0.0241(6) Uani 1.0 2 d . . . N5 N 0.9734(3) 0.5499(2) 0.69044(11) 0.0240(6) Uani 1.0 2 d . . . N6 N 0.9317(2) 0.7599(2) 0.73153(11) 0.0244(6) Uani 1.0 2 d . . . N7 N 1.0288(3) 0.8630(2) 0.73290(11) 0.0274(6) Uani 1.0 2 d . . . C1 C 0.7198(3) 0.6000(3) 0.62588(15) 0.0328(8) Uani 1.0 2 d . . . C2 C 0.7214(4) 0.4854(4) 0.62220(16) 0.0402(9) Uani 1.0 2 d . . . C3 C 0.7426(3) 0.4358(3) 0.67603(16) 0.0368(8) Uani 1.0 2 d . . . C4 C 0.7559(3) 0.5155(3) 0.71658(14) 0.0295(7) Uani 1.0 2 d . . . C5 C 0.7708(3) 0.4991(3) 0.77675(14) 0.0285(7) Uani 1.0 2 d . . . C6A C 0.7562(12) 0.4014(10) 0.8111(9) 0.036(3) Uani 0.5000 2 d . . . C7A C 0.8457(10) 0.3238(11) 0.8427(9) 0.0337(18) Uani 0.5000 2 d . . . C8A C 0.8309(8) 0.2357(9) 0.8760(6) 0.035(2) Uani 0.5000 2 d . . . C9A C 0.7268(7) 0.2252(7) 0.8774(5) 0.037(3) Uani 0.5000 2 d . . . C10A C 0.6372(7) 0.3031(8) 0.8460(6) 0.042(2) Uani 0.5000 2 d . . . C11A C 0.6519(10) 0.3913(10) 0.8127(7) 0.038(2) Uani 0.5000 2 d . . . C12 C 0.7706(3) 0.5877(3) 0.81478(14) 0.0276(7) Uani 1.0 2 d . . . C13 C 0.7437(3) 0.6017(3) 0.88127(14) 0.0323(7) Uani 1.0 2 d . . . C14 C 0.7217(3) 0.7123(3) 0.89614(14) 0.0316(7) Uani 1.0 2 d . . . C15 C 0.7351(3) 0.7663(3) 0.83897(13) 0.0257(7) Uani 1.0 2 d . . . C16 C 0.6922(3) 0.8851(3) 0.82881(14) 0.0265(7) Uani 1.0 2 d . . . C17 C 0.6536(3) 0.9637(3) 0.88530(14) 0.0295(7) Uani 1.0 2 d . . . C18 C 0.7296(4) 0.9396(3) 0.92854(15) 0.0355(8) Uani 1.0 2 d . . . C19 C 0.6921(4) 1.0075(4) 0.98343(16) 0.0439(9) Uani 1.0 2 d . . . C20 C 0.5796(4) 1.1002(4) 0.99514(17) 0.0478(10) Uani 1.0 2 d . . . C21 C 0.5036(4) 1.1254(3) 0.95293(16) 0.0448(9) Uani 1.0 2 d . . . C22 C 0.5394(3) 1.0574(3) 0.89809(15) 0.0356(8) Uani 1.0 2 d . . . C23 C 0.6789(3) 0.9320(3) 0.76953(14) 0.0269(7) Uani 1.0 2 d . . . C24 C 0.6376(3) 1.0512(3) 0.75536(15) 0.0357(8) Uani 1.0 2 d . . . C25 C 0.6453(3) 1.0573(3) 0.69219(15) 0.0368(8) Uani 1.0 2 d . . . C26 C 0.6922(3) 0.9429(3) 0.66710(14) 0.0280(7) Uani 1.0 2 d . . . C27 C 0.7163(3) 0.9121(3) 0.59749(13) 0.0299(7) Uani 1.0 2 d . . . C28A C 0.7154(11) 1.0135(7) 0.5599(6) 0.034(3) Uani 0.5000 2 d . . . C29A C 0.8029(9) 1.0490(7) 0.5610(5) 0.034(2) Uani 0.5000 2 d . . . C30A C 0.7973(7) 1.1472(7) 0.5295(5) 0.040(3) Uani 0.5000 2 d . . . C31A C 0.7035(9) 1.2104(6) 0.4970(5) 0.044(3) Uani 0.5000 2 d . . . C32A C 0.6161(10) 1.1748(8) 0.4956(5) 0.046(3) Uani 0.5000 2 d . . . C33A C 0.6220(11) 1.0765(9) 0.5270(6) 0.040(3) Uani 0.5000 2 d . . . C34 C 0.8326(3) 0.7999(3) 0.58080(13) 0.0258(7) Uani 1.0 2 d . . . C35 C 0.9055(3) 0.7586(3) 0.52128(14) 0.0309(7) Uani 1.0 2 d . . . C36 C 0.9936(3) 0.6491(3) 0.52735(14) 0.0308(7) Uani 1.0 2 d . . . C37 C 0.9752(3) 0.6234(3) 0.59104(13) 0.0256(7) Uani 1.0 2 d . . . C38 C 1.0260(3) 0.5329(3) 0.62973(13) 0.0244(6) Uani 1.0 2 d . . . C39 C 1.1335(3) 0.4192(3) 0.61907(14) 0.0260(7) Uani 1.0 2 d . . . C40 C 1.2118(3) 0.3596(3) 0.56646(15) 0.0304(7) Uani 1.0 2 d . . . C41 C 1.3055(3) 0.2504(3) 0.57430(16) 0.0353(8) Uani 1.0 2 d . . . C42 C 1.3217(3) 0.2054(3) 0.63254(16) 0.0362(8) Uani 1.0 2 d . . . C43 C 1.2422(3) 0.2668(3) 0.68619(15) 0.0323(7) Uani 1.0 2 d . . . C44 C 1.1473(3) 0.3733(3) 0.67805(14) 0.0266(7) Uani 1.0 2 d . . . C45 C 1.0470(3) 0.4586(3) 0.72393(14) 0.0268(7) Uani 1.0 2 d . . . C46 C 0.9556(3) 0.8409(3) 0.70382(14) 0.0277(7) Uani 1.0 2 d . . . C47 C 1.0528(3) 0.7915(3) 0.78312(13) 0.0279(7) Uani 1.0 2 d . . . C48 C 0.9926(3) 0.7281(3) 0.78090(13) 0.0271(7) Uani 1.0 2 d . . . C49 C 1.0699(3) 0.9508(3) 0.71255(14) 0.0284(7) Uani 1.0 2 d . . . C50 C 0.9683(3) 1.0740(3) 0.72654(16) 0.0372(8) Uani 1.0 2 d . . . C51 C 1.0126(4) 1.1638(3) 0.70691(16) 0.0399(9) Uani 1.0 2 d . . . C52 C 1.0644(4) 1.1463(3) 0.63813(15) 0.0362(8) Uani 1.0 2 d . . . C53 C 1.1646(3) 1.0240(3) 0.62321(15) 0.0360(8) Uani 1.0 2 d . . . C54 C 1.1242(3) 0.9314(3) 0.64395(15) 0.0326(7) Uani 1.0 2 d . . . C55A C 1.1203(6) 0.7963(6) 0.8319(3) 0.0463(13) Uani 0.5000 2 d . . . C56A C 1.0575(6) 0.9139(5) 0.8690(3) 0.0454(13) Uani 0.5000 2 d . . . C57A C 1.1336(7) 0.9154(5) 0.9164(3) 0.0483(12) Uani 0.5000 2 d . . . C58A C 1.1574(7) 0.8141(5) 0.9604(2) 0.0565(14) Uani 0.5000 2 d . . . C59A C 1.2151(6) 0.6962(5) 0.9240(3) 0.0548(14) Uani 0.5000 2 d . . . C60A C 1.1391(7) 0.6962(6) 0.8763(3) 0.0530(14) Uani 0.5000 2 d . . . C61B C 1.1422(5) 0.7825(6) 0.8222(3) 0.0478(14) Uani 0.5000 2 d . . . C62B C 1.1131(7) 0.8920(6) 0.8610(3) 0.0578(14) Uani 0.5000 2 d . . . C63B C 1.0174(7) 0.9105(5) 0.9177(3) 0.0695(15) Uani 0.5000 2 d . . . C64B C 1.0566(8) 0.8023(6) 0.9572(3) 0.0781(18) Uani 0.5000 2 d . . . C65B C 1.0842(8) 0.6932(6) 0.9184(3) 0.0738(17) Uani 0.5000 2 d . . . C66B C 1.1795(6) 0.6738(5) 0.8613(3) 0.0555(14) Uani 0.5000 2 d . . . C67B C 0.7265(11) 1.0108(8) 0.5617(7) 0.035(3) Uani 0.5000 2 d . . . C68B C 0.8305(9) 1.0228(7) 0.5560(5) 0.035(2) Uani 0.5000 2 d . . . C69B C 0.8360(7) 1.1193(7) 0.5275(6) 0.040(2) Uani 0.5000 2 d . . . C70B C 0.7370(8) 1.2042(7) 0.5046(6) 0.044(3) Uani 0.5000 2 d . . . C71B C 0.6353(9) 1.1891(8) 0.5071(6) 0.043(3) Uani 0.5000 2 d . . . C72B C 0.6304(10) 1.0921(10) 0.5353(7) 0.039(3) Uani 0.5000 2 d . . . C73B C 0.7736(12) 0.3938(10) 0.8108(9) 0.032(2) Uani 0.5000 2 d . . . C74B C 0.8676(11) 0.3289(11) 0.8428(9) 0.039(2) Uani 0.5000 2 d . . . C75B C 0.8666(9) 0.2373(10) 0.8786(7) 0.044(3) Uani 0.5000 2 d . . . C76B C 0.7715(8) 0.2110(7) 0.8824(5) 0.042(3) Uani 0.5000 2 d . . . C77B C 0.6757(8) 0.2784(9) 0.8520(6) 0.043(2) Uani 0.5000 2 d . . . C78B C 0.6772(11) 0.3695(11) 0.8159(8) 0.043(3) Uani 0.5000 2 d . . . C79B C 0.5554(13) 0.4913(10) 0.9880(7) 0.102(9) Uani 0.2500 2 d . . . C80A C 1.3768(3) 0.4629(4) 0.64517(11) 0.0607(16) Uani 0.7500 2 d . . . C81B C 1.4053(6) 0.4988(6) 0.6746(3) 0.073(5) Uani 0.2500 2 d . . . C82 C 0.1706(5) 1.3299(5) 0.88271(17) 0.067(3) Uani 0.5000 2 d . . . C83 C 0.1331(6) 1.3313(7) 0.8976(3) 0.105(5) Uani 0.5000 2 d . . . C84 C 0.4719(4) 0.8144(4) 0.7459(2) 0.0512(10) Uani 1.0 2 d . . . H2A H 0.6377 0.8235 0.5853 0.0467 Uiso 1.0 2 calc R . . H2 H 0.7093 0.4528 0.5872 0.0482 Uiso 1.0 2 calc R . . H3 H 0.7482 0.3615 0.6865 0.0442 Uiso 1.0 2 calc R . . H7 H 0.9165 0.3310 0.8415 0.0404 Uiso 0.5000 2 calc R . . H8 H 0.8915 0.1829 0.8977 0.0419 Uiso 0.5000 2 calc R . . H9 H 0.7170 0.1649 0.8999 0.0450 Uiso 0.5000 2 calc R . . H10 H 0.5662 0.2961 0.8473 0.0508 Uiso 0.5000 2 calc R . . H11 H 0.5911 0.4443 0.7912 0.0460 Uiso 0.5000 2 calc R . . H13 H 0.7416 0.5447 0.9096 0.0388 Uiso 1.0 2 calc R . . H14 H 0.7012 0.7470 0.9368 0.0379 Uiso 1.0 2 calc R . . H18 H 0.8077 0.8764 0.9205 0.0426 Uiso 1.0 2 calc R . . H19 H 0.7443 0.9899 1.0130 0.0527 Uiso 1.0 2 calc R . . H20 H 0.5545 1.1467 1.0326 0.0574 Uiso 1.0 2 calc R . . H21 H 0.4261 1.1896 0.9611 0.0537 Uiso 1.0 2 calc R . . H22 H 0.4860 1.0748 0.8692 0.0427 Uiso 1.0 2 calc R . . H24 H 0.6097 1.1151 0.7844 0.0428 Uiso 1.0 2 calc R . . H25 H 0.6231 1.1263 0.6694 0.0441 Uiso 1.0 2 calc R . . H29 H 0.8666 1.0062 0.5832 0.0412 Uiso 0.5000 2 calc R . . H30 H 0.8572 1.1710 0.5302 0.0474 Uiso 0.5000 2 calc R . . H31 H 0.6992 1.2776 0.4758 0.0523 Uiso 0.5000 2 calc R . . H32 H 0.5525 1.2175 0.4732 0.0553 Uiso 0.5000 2 calc R . . H33 H 0.5624 1.0524 0.5261 0.0485 Uiso 0.5000 2 calc R . . H35 H 0.8946 0.8001 0.4840 0.0370 Uiso 1.0 2 calc R . . H36 H 1.0549 0.5998 0.4954 0.0370 Uiso 1.0 2 calc R . . H40 H 1.2024 0.3913 0.5265 0.0364 Uiso 1.0 2 calc R . . H41 H 1.3595 0.2060 0.5387 0.0424 Uiso 1.0 2 calc R . . H42 H 1.3876 0.1318 0.6363 0.0435 Uiso 1.0 2 calc R . . H43 H 1.2531 0.2366 0.7263 0.0388 Uiso 1.0 2 calc R . . H46 H 0.9251 0.8789 0.6679 0.0333 Uiso 1.0 2 calc R . . H48 H 0.9928 0.6705 0.8093 0.0325 Uiso 1.0 2 calc R . . H49 H 1.1332 0.9414 0.7369 0.0341 Uiso 1.0 2 calc R . . H50A H 0.9363 1.0851 0.7716 0.0447 Uiso 1.0 2 calc R . . H50B H 0.9033 1.0852 0.7038 0.0447 Uiso 1.0 2 calc R . . H51A H 0.9458 1.2435 0.7153 0.0479 Uiso 1.0 2 calc R . . H51B H 1.0743 1.1557 0.7315 0.0479 Uiso 1.0 2 calc R . . H52A H 1.0011 1.1602 0.6135 0.0434 Uiso 1.0 2 calc R . . H52B H 1.0948 1.2036 0.6263 0.0434 Uiso 1.0 2 calc R . . H53A H 1.2314 1.0132 0.6443 0.0432 Uiso 1.0 2 calc R . . H53B H 1.1936 1.0136 0.5778 0.0432 Uiso 1.0 2 calc R . . H54A H 1.0648 0.9352 0.6189 0.0391 Uiso 1.0 2 calc R . . H54B H 1.1933 0.8528 0.6368 0.0391 Uiso 1.0 2 calc R . . H55 H 1.2002 0.7855 0.8108 0.0556 Uiso 0.5000 2 calc R . . H56A H 0.9787 0.9258 0.8910 0.0545 Uiso 0.5000 2 calc R . . H56B H 1.0451 0.9782 0.8403 0.0545 Uiso 0.5000 2 calc R . . H57A H 1.2102 0.9089 0.8941 0.0579 Uiso 0.5000 2 calc R . . H57B H 1.0917 0.9905 0.9410 0.0579 Uiso 0.5000 2 calc R . . H58A H 1.0814 0.8256 0.9861 0.0678 Uiso 0.5000 2 calc R . . H58B H 1.2106 0.8139 0.9887 0.0678 Uiso 0.5000 2 calc R . . H59A H 1.2241 0.6333 0.9533 0.0658 Uiso 0.5000 2 calc R . . H59B H 1.2954 0.6803 0.9022 0.0658 Uiso 0.5000 2 calc R . . H60A H 1.1793 0.6207 0.8522 0.0636 Uiso 0.5000 2 calc R . . H60B H 1.0610 0.7057 0.8982 0.0636 Uiso 0.5000 2 calc R . . H61 H 1.2152 0.7685 0.7918 0.0573 Uiso 0.5000 2 calc R . . H62A H 1.1861 0.8837 0.8751 0.0694 Uiso 0.5000 2 calc R . . H62B H 1.0847 0.9609 0.8350 0.0694 Uiso 0.5000 2 calc R . . H63A H 0.9420 0.9263 0.9037 0.0835 Uiso 0.5000 2 calc R . . H63B H 1.0029 0.9792 0.9433 0.0835 Uiso 0.5000 2 calc R . . H64A H 0.9927 0.8148 0.9928 0.0937 Uiso 0.5000 2 calc R . . H64B H 1.1284 0.7904 0.9741 0.0937 Uiso 0.5000 2 calc R . . H65A H 1.1125 0.6241 0.9444 0.0886 Uiso 0.5000 2 calc R . . H65B H 1.0106 0.7022 0.9047 0.0886 Uiso 0.5000 2 calc R . . H66A H 1.2558 0.6557 0.8750 0.0666 Uiso 0.5000 2 calc R . . H66B H 1.1918 0.6062 0.8355 0.0666 Uiso 0.5000 2 calc R . . H68 H 0.8979 0.9651 0.5715 0.0424 Uiso 0.5000 2 calc R . . H69 H 0.9069 1.1272 0.5236 0.0484 Uiso 0.5000 2 calc R . . H70 H 0.7390 1.2721 0.4873 0.0525 Uiso 0.5000 2 calc R . . H71 H 0.5693 1.2449 0.4897 0.0521 Uiso 0.5000 2 calc R . . H72 H 0.5615 1.0813 0.5365 0.0466 Uiso 0.5000 2 calc R . . H74 H 0.9322 0.3470 0.8403 0.0470 Uiso 0.5000 2 calc R . . H75 H 0.9305 0.1928 0.9004 0.0531 Uiso 0.5000 2 calc R . . H76 H 0.7720 0.1472 0.9057 0.0506 Uiso 0.5000 2 calc R . . H77 H 0.6096 0.2623 0.8558 0.0520 Uiso 0.5000 2 calc R . . H78 H 0.6125 0.4149 0.7947 0.0516 Uiso 0.5000 2 calc R . . H80 H 1.3481 0.4088 0.6313 0.0729 Uiso 0.7500 2 calc R . . H81 H 1.4527 0.5410 0.6791 0.0872 Uiso 0.2500 2 calc R . . H82 H 0.1020 1.3854 0.8628 0.0801 Uiso 0.5000 2 calc R . . H83 H 0.0824 1.3819 0.8675 0.1266 Uiso 0.5000 2 calc R . . H84 H 0.5549 0.8005 0.7291 0.0615 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 Co1 0.0265(2) 0.0240(2) 0.0176(2) -0.01288(17) -0.00093(15) 0.00097(15) Cl1B 0.167(6) 0.063(3) 0.065(4) -0.074(4) 0.012(4) -0.011(3) Cl2B 0.179(12) 0.240(14) 0.116(7) -0.120(11) -0.049(7) -0.013(8) Cl3B 0.116(6) 0.081(4) 0.145(8) -0.073(5) 0.007(5) 0.022(5) Cl4A 0.0431(9) 0.0574(13) 0.148(3) -0.0166(9) 0.0080(12) -0.0424(14) Cl5A 0.0851(14) 0.1022(15) 0.0922(14) -0.0351(12) -0.0076(11) 0.0276(12) Cl6A 0.0719(12) 0.0854(13) 0.1107(16) -0.0320(10) -0.0392(11) 0.0255(12) Cl7B 0.098(6) 0.062(4) 0.137(8) -0.043(4) 0.004(5) -0.009(5) Cl8B 0.083(4) 0.098(5) 0.170(7) -0.043(4) 0.011(5) -0.059(5) Cl9B 0.144(8) 0.184(9) 0.157(8) -0.082(7) -0.063(7) -0.007(7) Cl10 0.115(4) 0.061(4) 0.099(5) -0.022(3) -0.010(4) 0.027(3) Cl11 0.0764(17) 0.0686(16) 0.0734(17) -0.0189(13) -0.0273(14) 0.0099(14) Cl12 0.108(3) 0.128(3) 0.0457(16) 0.004(3) -0.0161(16) -0.0279(17) Cl13 0.256(7) 0.152(5) 0.085(3) -0.027(5) -0.013(4) -0.014(3) Cl14 0.257(7) 0.153(5) 0.319(8) -0.124(5) -0.166(7) 0.125(6) Cl15 0.134(6) 0.085(5) 0.065(3) -0.017(4) -0.026(3) 0.008(3) Cl16 0.0701(8) 0.0500(7) 0.1362(13) -0.0158(6) -0.0267(9) -0.0107(8) Cl17 0.0519(7) 0.1058(11) 0.1150(12) -0.0325(7) -0.0096(7) -0.0479(9) Cl18 0.0526(7) 0.1172(12) 0.1001(11) -0.0194(8) -0.0121(7) 0.0444(10) O1 0.0503(15) 0.0504(15) 0.0274(13) -0.0302(13) -0.0122(11) 0.0077(11) O2 0.0343(13) 0.0430(14) 0.0392(14) -0.0152(11) -0.0135(11) 0.0045(11) O3 0.0413(13) 0.0337(12) 0.0215(12) -0.0125(11) -0.0030(10) 0.0042(9) N1 0.0307(14) 0.0323(14) 0.0203(13) -0.0173(12) -0.0023(11) 0.0015(11) N2 0.0296(13) 0.0246(13) 0.0201(13) -0.0147(11) -0.0002(10) 0.0004(10) N3 0.0273(13) 0.0273(13) 0.0202(13) -0.0126(11) -0.0012(10) 0.0003(10) N4 0.0268(13) 0.0258(13) 0.0209(13) -0.0136(11) -0.0026(10) 0.0006(10) N5 0.0302(14) 0.0252(13) 0.0175(12) -0.0142(11) -0.0016(10) 0.0012(10) N6 0.0286(13) 0.0262(13) 0.0188(13) -0.0141(11) -0.0009(10) 0.0019(10) N7 0.0330(14) 0.0288(14) 0.0250(14) -0.0181(12) -0.0055(11) 0.0043(11) C1 0.0345(18) 0.0434(19) 0.0248(17) -0.0223(16) -0.0016(14) -0.0013(15) C2 0.050(3) 0.050(2) 0.0302(19) -0.0312(19) -0.0044(16) -0.0069(16) C3 0.046(2) 0.0383(19) 0.0343(19) -0.0268(17) -0.0019(15) -0.0046(15) C4 0.0330(17) 0.0315(16) 0.0274(17) -0.0195(14) 0.0021(13) -0.0027(13) C5 0.0350(17) 0.0271(16) 0.0260(16) -0.0188(14) 0.0024(13) 0.0000(13) C6A 0.051(5) 0.030(4) 0.024(4) -0.018(4) 0.000(4) -0.003(4) C7A 0.048(5) 0.033(3) 0.027(4) -0.027(3) -0.000(4) 0.000(3) C8A 0.048(5) 0.034(3) 0.030(3) -0.026(4) -0.006(4) 0.003(3) C9A 0.044(6) 0.038(4) 0.039(4) -0.026(4) -0.007(4) 0.003(3) C10A 0.047(5) 0.041(4) 0.046(4) -0.026(4) -0.005(4) 0.004(4) C11A 0.046(5) 0.036(4) 0.040(4) -0.027(4) -0.002(4) 0.001(4) C12 0.0330(17) 0.0266(16) 0.0236(16) -0.0157(14) 0.0008(13) 0.0012(12) C13 0.046(2) 0.0311(17) 0.0214(16) -0.0202(15) -0.0008(14) 0.0046(13) C14 0.0433(19) 0.0329(17) 0.0194(15) -0.0199(15) 0.0001(14) 0.0002(13) C15 0.0315(16) 0.0271(15) 0.0195(15) -0.0155(14) 0.0001(12) -0.0003(12) C16 0.0281(16) 0.0283(16) 0.0234(16) -0.0148(13) 0.0017(12) -0.0018(12) C17 0.0432(19) 0.0263(16) 0.0229(16) -0.0211(15) 0.0011(14) 0.0009(13) C18 0.050(2) 0.0338(18) 0.0309(18) -0.0263(17) -0.0060(15) 0.0019(14) C19 0.072(3) 0.051(3) 0.0288(19) -0.044(3) -0.0120(18) 0.0055(16) C20 0.081(3) 0.041(2) 0.0285(19) -0.038(3) 0.0075(19) -0.0083(16) C21 0.060(3) 0.0333(19) 0.033(2) -0.0204(18) 0.0116(18) -0.0068(15) C22 0.044(2) 0.0326(17) 0.0275(17) -0.0185(16) 0.0037(15) -0.0015(14) C23 0.0300(16) 0.0261(15) 0.0229(16) -0.0127(13) 0.0002(13) -0.0009(12) C24 0.048(2) 0.0270(16) 0.0283(18) -0.0155(15) -0.0006(15) -0.0006(13) C25 0.046(2) 0.0277(17) 0.0293(18) -0.0129(15) -0.0015(15) 0.0053(14) C26 0.0288(16) 0.0298(16) 0.0237(16) -0.0127(14) -0.0030(13) 0.0055(13) C27 0.0330(17) 0.0320(17) 0.0223(16) -0.0126(14) -0.0061(13) 0.0048(13) C28A 0.040(4) 0.030(4) 0.023(4) -0.010(3) -0.001(4) 0.003(4) C29A 0.043(5) 0.023(4) 0.029(4) -0.008(4) -0.009(4) 0.008(4) C30A 0.048(5) 0.023(4) 0.037(4) -0.009(4) -0.002(4) 0.007(4) C31A 0.049(6) 0.029(4) 0.037(4) -0.005(4) -0.008(4) 0.013(3) C32A 0.046(4) 0.037(4) 0.037(5) -0.004(3) -0.006(4) 0.007(4) C33A 0.040(4) 0.033(4) 0.029(4) -0.002(3) -0.001(3) 0.007(4) C34 0.0323(16) 0.0296(16) 0.0194(15) -0.0177(14) -0.0042(12) 0.0044(12) C35 0.0368(18) 0.0388(18) 0.0185(15) -0.0194(15) -0.0034(13) 0.0069(13) C36 0.0336(17) 0.0394(18) 0.0193(16) -0.0182(15) 0.0008(13) -0.0005(13) C37 0.0268(16) 0.0305(16) 0.0209(15) -0.0152(13) -0.0007(12) -0.0014(12) C38 0.0258(15) 0.0283(15) 0.0223(15) -0.0158(13) -0.0017(12) -0.0011(12) C39 0.0273(16) 0.0276(15) 0.0254(16) -0.0146(13) -0.0037(12) -0.0012(12) C40 0.0306(17) 0.0346(17) 0.0266(17) -0.0156(14) -0.0038(13) -0.0011(13) C41 0.0301(17) 0.0368(18) 0.0351(19) -0.0131(15) 0.0009(14) -0.0089(15) C42 0.0306(17) 0.0287(17) 0.043(2) -0.0085(14) -0.0051(15) -0.0027(15) C43 0.0353(18) 0.0289(16) 0.0331(18) -0.0141(15) -0.0092(14) 0.0046(14) C44 0.0277(16) 0.0248(15) 0.0289(17) -0.0137(13) -0.0030(13) -0.0003(13) C45 0.0313(16) 0.0268(16) 0.0240(17) -0.0151(14) -0.0039(13) 0.0019(12) C46 0.0305(16) 0.0340(17) 0.0234(16) -0.0184(14) -0.0065(13) 0.0062(13) C47 0.0339(17) 0.0295(16) 0.0212(15) -0.0155(14) -0.0043(13) 0.0020(13) C48 0.0348(17) 0.0268(15) 0.0202(15) -0.0148(14) -0.0047(13) 0.0042(12) C49 0.0344(17) 0.0314(16) 0.0255(16) -0.0205(14) -0.0046(13) 0.0037(13) C50 0.043(2) 0.0327(18) 0.0333(19) -0.0187(16) 0.0054(15) -0.0014(14) C51 0.056(3) 0.0288(17) 0.0338(19) -0.0207(17) -0.0008(16) 0.0000(14) C52 0.049(2) 0.0365(18) 0.0310(18) -0.0269(17) -0.0061(15) 0.0054(14) C53 0.045(2) 0.0430(19) 0.0281(17) -0.0295(17) 0.0009(15) 0.0029(15) C54 0.0376(18) 0.0338(17) 0.0290(17) -0.0203(15) 0.0001(14) -0.0005(14) C55A 0.064(3) 0.064(3) 0.035(2) -0.047(2) -0.022(2) 0.0157(19) C56A 0.060(3) 0.070(3) 0.034(3) -0.050(3) -0.017(3) 0.004(2) C57A 0.066(3) 0.074(3) 0.033(3) -0.052(2) -0.023(2) 0.005(2) C58A 0.072(3) 0.083(3) 0.041(3) -0.052(3) -0.027(3) 0.015(3) C59A 0.069(3) 0.074(3) 0.043(3) -0.048(3) -0.029(3) 0.028(3) C60A 0.068(3) 0.070(3) 0.041(3) -0.045(2) -0.022(2) 0.022(2) C61B 0.066(3) 0.064(3) 0.036(3) -0.045(3) -0.024(2) 0.017(2) C62B 0.074(3) 0.074(3) 0.041(2) -0.043(3) -0.021(3) 0.0077(19) C63B 0.079(3) 0.083(3) 0.051(3) -0.039(3) -0.016(3) 0.008(3) C64B 0.086(3) 0.089(3) 0.057(3) -0.037(3) -0.017(3) 0.012(3) C65B 0.082(3) 0.083(3) 0.057(3) -0.036(3) -0.019(3) 0.016(3) C66B 0.070(3) 0.071(3) 0.043(3) -0.043(2) -0.024(2) 0.021(2) C67B 0.042(4) 0.030(4) 0.021(4) -0.007(4) -0.005(4) 0.005(4) C68B 0.046(5) 0.026(4) 0.028(4) -0.012(4) -0.005(4) 0.004(3) C69B 0.049(5) 0.027(4) 0.036(4) -0.010(4) -0.007(4) 0.004(4) C70B 0.056(6) 0.029(4) 0.035(4) -0.010(4) -0.011(4) 0.009(3) C71B 0.048(5) 0.030(4) 0.037(4) -0.003(3) -0.010(4) 0.007(4) C72B 0.039(4) 0.033(4) 0.031(4) -0.006(3) -0.001(3) 0.002(4) C73B 0.050(5) 0.029(4) 0.025(4) -0.029(4) 0.007(4) -0.002(4) C74B 0.061(5) 0.029(3) 0.029(4) -0.025(3) 0.002(4) 0.004(3) C75B 0.068(6) 0.034(4) 0.033(4) -0.028(4) 0.000(5) 0.003(3) C76B 0.060(6) 0.038(4) 0.040(4) -0.036(4) 0.004(5) 0.002(3) C77B 0.054(6) 0.045(5) 0.044(4) -0.035(4) -0.002(4) 0.001(4) C78B 0.054(5) 0.041(4) 0.039(4) -0.029(4) -0.001(4) -0.000(4) C79B 0.10(2) 0.100(19) 0.084(17) -0.050(16) 0.049(14) -0.028(14) C80A 0.046(4) 0.044(3) 0.086(5) -0.016(3) -0.009(3) -0.011(3) C81B 0.055(9) 0.049(9) 0.122(13) -0.028(8) -0.015(10) -0.029(9) C82 0.087(7) 0.056(6) 0.047(5) -0.014(5) -0.040(5) 0.003(5) C83 0.130(10) 0.083(8) 0.104(9) -0.039(8) -0.060(8) 0.039(8) C84 0.038(2) 0.050(3) 0.067(3) -0.0204(19) -0.0076(19) -0.003(2) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _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 Co1 N1 1.991(4) yes . . Co1 N2 1.903(3) yes . . Co1 N3 1.958(3) yes . . Co1 N4 1.887(3) yes . . Co1 N5 1.977(2) yes . . Co1 N6 1.949(4) yes . . Cl1B Cl2B 2.304(17) yes . 2_667 Cl1B Cl3B 2.098(12) yes . 2_667 Cl1B C79B 1.739(19) yes . . Cl2B C79B 1.738(17) yes . . Cl2B C79B 1.668(18) yes . 2_667 Cl3B C79B 1.738(18) yes . . Cl3B C79B 1.377(13) yes . 2_667 Cl4A C80A 1.741(3) yes . . Cl5A C80A 1.741(4) yes . . Cl6A C80A 1.740(4) yes . . Cl7B C81B 1.742(9) yes . . Cl8B C81B 1.741(9) yes . . Cl9B C81B 1.741(11) yes . . Cl10 C82 1.742(12) yes . . Cl11 C82 1.742(8) yes . . Cl12 C82 1.743(5) yes . . Cl13 C83 1.743(8) yes . . Cl14 C83 1.743(13) yes . . Cl15 C83 1.742(11) yes . . Cl16 C84 1.751(4) yes . . Cl17 C84 1.744(6) yes . . Cl18 C84 1.733(5) yes . . O1 C1 1.241(4) yes . . O2 C27 1.430(5) yes . . O3 C45 1.219(4) yes . . N1 C1 1.383(5) yes . . N1 C4 1.413(5) yes . . N2 C12 1.337(5) yes . . N2 C15 1.388(4) yes . . N3 C23 1.409(4) yes . . N3 C26 1.362(4) yes . . N4 C34 1.323(4) yes . . N4 C37 1.395(3) yes . . N5 C38 1.360(4) yes . . N5 C45 1.397(4) yes . . N6 C46 1.318(5) yes . . N6 C48 1.373(4) yes . . N7 C46 1.346(6) yes . . N7 C47 1.386(4) yes . . N7 C49 1.480(5) yes . . C1 C2 1.473(7) yes . . C2 C3 1.323(5) yes . . C3 C4 1.463(6) yes . . C4 C5 1.352(5) yes . . C5 C6A 1.511(16) yes . . C5 C12 1.435(5) yes . . C5 C73B 1.511(16) yes . . C6A C7A 1.40(2) yes . . C6A C11A 1.40(3) yes . . C7A C8A 1.40(2) yes . . C8A C9A 1.395(15) yes . . C9A C10A 1.395(13) yes . . C10A C11A 1.395(18) yes . . C12 C13 1.433(5) yes . . C13 C14 1.361(6) yes . . C14 C15 1.431(5) yes . . C15 C16 1.393(5) yes . . C16 C17 1.491(5) yes . . C16 C23 1.409(5) yes . . C17 C18 1.390(6) yes . . C17 C22 1.397(4) yes . . C18 C19 1.390(5) yes . . C19 C20 1.378(5) yes . . C20 C21 1.371(7) yes . . C21 C22 1.392(5) yes . . C23 C24 1.419(5) yes . . C24 C25 1.367(5) yes . . C25 C26 1.406(5) yes . . C26 C27 1.528(5) yes . . C27 C28A 1.514(12) yes . . C27 C34 1.527(4) yes . . C27 C67B 1.514(13) yes . . C28A C29A 1.396(19) yes . . C28A C33A 1.396(18) yes . . C29A C30A 1.396(14) yes . . C30A C31A 1.396(14) yes . . C31A C32A 1.396(18) yes . . C32A C33A 1.396(17) yes . . C34 C35 1.429(4) yes . . C35 C36 1.364(4) yes . . C36 C37 1.423(5) yes . . C37 C38 1.382(4) yes . . C38 C39 1.473(4) yes . . C39 C40 1.378(4) yes . . C39 C44 1.400(5) yes . . C40 C41 1.399(4) yes . . C41 C42 1.384(5) yes . . C42 C43 1.405(5) yes . . C43 C44 1.386(4) yes . . C44 C45 1.493(4) yes . . C47 C48 1.362(6) yes . . C47 C55A 1.495(8) yes . . C47 C61B 1.496(8) yes . . C49 C50 1.524(4) yes . . C49 C54 1.521(5) yes . . C50 C51 1.528(7) yes . . C51 C52 1.518(5) yes . . C52 C53 1.513(4) yes . . C53 C54 1.531(6) yes . . C55A C56A 1.537(9) yes . . C55A C60A 1.536(10) yes . . C56A C57A 1.537(11) yes . . C57A C58A 1.535(8) yes . . C58A C59A 1.535(8) yes . . C59A C60A 1.536(12) yes . . C61B C62B 1.534(11) yes . . C61B C66B 1.534(9) yes . . C62B C63B 1.533(10) yes . . C63B C64B 1.534(9) yes . . C64B C65B 1.534(11) yes . . C65B C66B 1.534(10) yes . . C67B C68B 1.397(19) yes . . C67B C72B 1.397(17) yes . . C68B C69B 1.396(14) yes . . C69B C70B 1.396(13) yes . . C70B C71B 1.396(17) yes . . C71B C72B 1.396(18) yes . . C73B C74B 1.40(3) yes . . C73B C78B 1.40(3) yes . . C74B C75B 1.40(2) yes . . C75B C76B 1.395(18) yes . . C76B C77B 1.395(14) yes . . C77B C78B 1.396(19) yes . . C79B C79B 1.35(3) yes . 2_667 O2 H2A 0.840 no . . C2 H2 0.950 no . . C3 H3 0.950 no . . C7A H7 0.950 no . . C8A H8 0.950 no . . C9A H9 0.950 no . . C10A H10 0.950 no . . C11A H11 0.950 no . . C13 H13 0.950 no . . C14 H14 0.950 no . . C18 H18 0.950 no . . C19 H19 0.950 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C24 H24 0.950 no . . C25 H25 0.950 no . . C29A H29 0.950 no . . C30A H30 0.950 no . . C31A H31 0.950 no . . C32A H32 0.950 no . . C33A H33 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . C40 H40 0.950 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . C43 H43 0.950 no . . C46 H46 0.950 no . . C48 H48 0.950 no . . C49 H49 1.000 no . . C50 H50A 0.990 no . . C50 H50B 0.990 no . . C51 H51A 0.990 no . . C51 H51B 0.990 no . . C52 H52A 0.990 no . . C52 H52B 0.990 no . . C53 H53A 0.990 no . . C53 H53B 0.990 no . . C54 H54A 0.990 no . . C54 H54B 0.990 no . . C55A H55 1.000 no . . C56A H56A 0.990 no . . C56A H56B 0.990 no . . C57A H57A 0.990 no . . C57A H57B 0.990 no . . C58A H58A 0.990 no . . C58A H58B 0.990 no . . C59A H59A 0.990 no . . C59A H59B 0.990 no . . C60A H60A 0.990 no . . C60A H60B 0.990 no . . C61B H61 1.000 no . . C62B H62A 0.990 no . . C62B H62B 0.990 no . . C63B H63A 0.990 no . . C63B H63B 0.990 no . . C64B H64A 0.990 no . . C64B H64B 0.990 no . . C65B H65A 0.990 no . . C65B H65B 0.990 no . . C66B H66A 0.990 no . . C66B H66B 0.990 no . . C68B H68 0.950 no . . C69B H69 0.950 no . . C70B H70 0.950 no . . C71B H71 0.950 no . . C72B H72 0.950 no . . C74B H74 0.950 no . . C75B H75 0.950 no . . C76B H76 0.950 no . . C77B H77 0.950 no . . C78B H78 0.950 no . . C80A H80 1.000 no . . C81B H81 1.000 no . . C82 H82 1.000 no . . C83 H83 1.000 no . . C84 H84 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 N1 Co1 N2 86.12(12) yes . . . N1 Co1 N3 104.87(12) yes . . . N1 Co1 N4 91.11(13) yes . . . N1 Co1 N5 85.58(12) yes . . . N1 Co1 N6 170.55(9) yes . . . N2 Co1 N3 89.68(10) yes . . . N2 Co1 N4 176.69(13) yes . . . N2 Co1 N5 99.44(10) yes . . . N2 Co1 N6 92.02(13) yes . . . N3 Co1 N4 89.28(10) yes . . . N3 Co1 N5 166.66(13) yes . . . N3 Co1 N6 84.37(12) yes . . . N4 Co1 N5 82.13(10) yes . . . N4 Co1 N6 91.00(13) yes . . . N5 Co1 N6 85.58(12) yes . . . Cl2B Cl1B Cl3B 81.1(5) yes 2_667 . 2_667 Cl2B Cl1B C79B 46.1(6) yes 2_667 . . Cl3B Cl1B C79B 40.7(5) yes 2_667 . . Cl1B Cl2B C79B 76.8(8) yes 2_667 . . Cl1B Cl2B C79B 48.7(7) yes 2_667 . 2_667 C79B Cl2B C79B 46.5(8) yes . . 2_667 Cl1B Cl3B C79B 82.7(7) yes 2_667 . . Cl1B Cl3B C79B 55.5(8) yes 2_667 . 2_667 C79B Cl3B C79B 49.6(9) yes . . 2_667 Co1 N1 C1 129.1(3) yes . . . Co1 N1 C4 117.8(3) yes . . . C1 N1 C4 106.1(3) yes . . . Co1 N2 C12 126.7(2) yes . . . Co1 N2 C15 125.5(3) yes . . . C12 N2 C15 107.6(3) yes . . . Co1 N3 C23 120.58(19) yes . . . Co1 N3 C26 125.67(18) yes . . . C23 N3 C26 106.2(3) yes . . . Co1 N4 C34 135.69(18) yes . . . Co1 N4 C37 115.78(19) yes . . . C34 N4 C37 108.3(3) yes . . . Co1 N5 C38 112.12(18) yes . . . Co1 N5 C45 138.91(19) yes . . . C38 N5 C45 108.5(2) yes . . . Co1 N6 C46 125.8(3) yes . . . Co1 N6 C48 128.2(3) yes . . . C46 N6 C48 105.9(4) yes . . . C46 N7 C47 107.3(3) yes . . . C46 N7 C49 123.4(3) yes . . . C47 N7 C49 129.3(3) yes . . . O1 C1 N1 127.0(4) yes . . . O1 C1 C2 123.9(4) yes . . . N1 C1 C2 109.0(3) yes . . . C1 C2 C3 108.1(4) yes . . . C2 C3 C4 108.0(4) yes . . . N1 C4 C3 108.7(3) yes . . . N1 C4 C5 125.6(4) yes . . . C3 C4 C5 125.7(4) yes . . . C4 C5 C6A 120.6(8) yes . . . C4 C5 C12 121.7(3) yes . . . C4 C5 C73B 122.8(8) yes . . . C6A C5 C12 115.9(8) yes . . . C12 C5 C73B 115.1(8) yes . . . C5 C6A C7A 119.7(13) yes . . . C5 C6A C11A 120.0(12) yes . . . C7A C6A C11A 120.2(14) yes . . . C6A C7A C8A 119.9(13) yes . . . C7A C8A C9A 119.9(10) yes . . . C8A C9A C10A 120.2(10) yes . . . C9A C10A C11A 119.9(10) yes . . . C6A C11A C10A 119.9(12) yes . . . N2 C12 C5 121.6(3) yes . . . N2 C12 C13 109.8(3) yes . . . C5 C12 C13 127.3(4) yes . . . C12 C13 C14 106.9(3) yes . . . C13 C14 C15 107.1(3) yes . . . N2 C15 C14 108.2(3) yes . . . N2 C15 C16 122.1(3) yes . . . C14 C15 C16 127.9(3) yes . . . C15 C16 C17 116.2(3) yes . . . C15 C16 C23 123.4(3) yes . . . C17 C16 C23 120.3(3) yes . . . C16 C17 C18 119.7(3) yes . . . C16 C17 C22 121.5(4) yes . . . C18 C17 C22 118.7(3) yes . . . C17 C18 C19 120.4(3) yes . . . C18 C19 C20 120.2(4) yes . . . C19 C20 C21 120.2(4) yes . . . C20 C21 C22 120.3(3) yes . . . C17 C22 C21 120.3(4) yes . . . N3 C23 C16 124.9(3) yes . . . N3 C23 C24 108.4(3) yes . . . C16 C23 C24 126.7(3) yes . . . C23 C24 C25 107.4(3) yes . . . C24 C25 C26 107.6(3) yes . . . N3 C26 C25 110.3(3) yes . . . N3 C26 C27 125.8(3) yes . . . C25 C26 C27 123.9(3) yes . . . O2 C27 C26 108.9(3) yes . . . O2 C27 C28A 105.7(6) yes . . . O2 C27 C34 108.7(3) yes . . . O2 C27 C67B 111.0(6) yes . . . C26 C27 C28A 110.5(5) yes . . . C26 C27 C34 110.4(3) yes . . . C26 C27 C67B 108.8(6) yes . . . C28A C27 C34 112.4(5) yes . . . C34 C27 C67B 109.0(5) yes . . . C27 C28A C29A 120.5(10) yes . . . C27 C28A C33A 119.7(12) yes . . . C29A C28A C33A 119.7(11) yes . . . C28A C29A C30A 120.3(9) yes . . . C29A C30A C31A 119.9(10) yes . . . C30A C31A C32A 120.0(9) yes . . . C31A C32A C33A 120.0(11) yes . . . C28A C33A C32A 120.2(14) yes . . . N4 C34 C27 122.1(3) yes . . . N4 C34 C35 109.1(3) yes . . . C27 C34 C35 128.5(3) yes . . . C34 C35 C36 108.0(3) yes . . . C35 C36 C37 106.3(3) yes . . . N4 C37 C36 108.3(3) yes . . . N4 C37 C38 113.0(3) yes . . . C36 C37 C38 138.7(3) yes . . . N5 C38 C37 116.8(3) yes . . . N5 C38 C39 111.0(3) yes . . . C37 C38 C39 132.2(3) yes . . . C38 C39 C40 133.2(3) yes . . . C38 C39 C44 105.1(3) yes . . . C40 C39 C44 121.6(3) yes . . . C39 C40 C41 117.2(3) yes . . . C40 C41 C42 121.7(3) yes . . . C41 C42 C43 121.0(3) yes . . . C42 C43 C44 117.2(3) yes . . . C39 C44 C43 121.3(3) yes . . . C39 C44 C45 107.7(3) yes . . . C43 C44 C45 131.0(3) yes . . . O3 C45 N5 125.4(3) yes . . . O3 C45 C44 127.3(3) yes . . . N5 C45 C44 107.3(3) yes . . . N6 C46 N7 111.4(3) yes . . . N7 C47 C48 105.5(3) yes . . . N7 C47 C55A 125.1(5) yes . . . N7 C47 C61B 122.3(5) yes . . . C48 C47 C55A 129.1(4) yes . . . C48 C47 C61B 131.7(4) yes . . . N6 C48 C47 110.0(3) yes . . . N7 C49 C50 110.6(3) yes . . . N7 C49 C54 111.2(3) yes . . . C50 C49 C54 111.3(3) yes . . . C49 C50 C51 110.1(3) yes . . . C50 C51 C52 110.3(4) yes . . . C51 C52 C53 111.1(3) yes . . . C52 C53 C54 111.6(3) yes . . . C49 C54 C53 110.7(3) yes . . . C47 C55A C56A 112.3(5) yes . . . C47 C55A C60A 109.9(7) yes . . . C56A C55A C60A 109.9(5) yes . . . C55A C56A C57A 109.8(5) yes . . . C56A C57A C58A 110.8(7) yes . . . C57A C58A C59A 111.4(4) yes . . . C58A C59A C60A 110.9(5) yes . . . C55A C60A C59A 110.1(7) yes . . . C47 C61B C62B 116.9(5) yes . . . C47 C61B C66B 111.9(7) yes . . . C62B C61B C66B 111.8(5) yes . . . C61B C62B C63B 110.8(7) yes . . . C62B C63B C64B 110.6(5) yes . . . C63B C64B C65B 111.0(5) yes . . . C64B C65B C66B 111.0(8) yes . . . C61B C66B C65B 110.8(5) yes . . . C27 C67B C68B 120.5(9) yes . . . C27 C67B C72B 120.0(12) yes . . . C68B C67B C72B 119.5(11) yes . . . C67B C68B C69B 120.3(9) yes . . . C68B C69B C70B 119.9(10) yes . . . C69B C70B C71B 119.9(9) yes . . . C70B C71B C72B 120.0(10) yes . . . C67B C72B C71B 120.2(13) yes . . . C5 C73B C74B 119.2(14) yes . . . C5 C73B C78B 120.3(12) yes . . . C74B C73B C78B 120.1(14) yes . . . C73B C74B C75B 119.8(15) yes . . . C74B C75B C76B 120.0(12) yes . . . C75B C76B C77B 120.1(10) yes . . . C76B C77B C78B 119.8(11) yes . . . C73B C78B C77B 120.0(12) yes . . . Cl1B C79B Cl2B 111.0(8) yes . . . Cl1B C79B Cl2B 85.1(9) yes . . 2_667 Cl1B C79B Cl3B 111.2(9) yes . . . Cl1B C79B Cl3B 83.8(9) yes . . 2_667 Cl1B C79B C79B 110.9(11) yes . . 2_667 Cl2B C79B Cl2B 133.5(12) yes . . 2_667 Cl2B C79B Cl3B 111.1(11) yes . . . Cl2B C79B Cl3B 28.0(8) yes . . 2_667 Cl2B C79B C79B 64.0(9) yes . . 2_667 Cl2B C79B Cl3B 28.1(7) yes 2_667 . . Cl2B C79B Cl3B 140.5(10) yes 2_667 . 2_667 Cl2B C79B C79B 69.5(10) yes 2_667 . 2_667 Cl3B C79B Cl3B 130.4(11) yes . . 2_667 Cl3B C79B C79B 51.1(8) yes . . 2_667 Cl3B C79B C79B 79.3(9) yes 2_667 . 2_667 Cl4A C80A Cl5A 111.0(3) yes . . . Cl4A C80A Cl6A 110.92(18) yes . . . Cl5A C80A Cl6A 110.88(19) yes . . . Cl7B C81B Cl8B 110.9(6) yes . . . Cl7B C81B Cl9B 110.9(6) yes . . . Cl8B C81B Cl9B 110.9(5) yes . . . Cl10 C82 Cl11 110.2(4) yes . . . Cl10 C82 Cl12 110.0(4) yes . . . Cl11 C82 Cl12 110.2(5) yes . . . Cl13 C83 Cl14 110.0(6) yes . . . Cl13 C83 Cl15 110.0(6) yes . . . Cl14 C83 Cl15 110.1(6) yes . . . Cl16 C84 Cl17 109.5(3) yes . . . Cl16 C84 Cl18 110.1(3) yes . . . Cl17 C84 Cl18 110.7(3) yes . . . C27 O2 H2A 109.471 no . . . C1 C2 H2 125.925 no . . . C3 C2 H2 125.935 no . . . C2 C3 H3 125.993 no . . . C4 C3 H3 125.993 no . . . C6A C7A H7 120.045 no . . . C8A C7A H7 120.055 no . . . C7A C8A H8 120.058 no . . . C9A C8A H8 120.055 no . . . C8A C9A H9 119.899 no . . . C10A C9A H9 119.903 no . . . C9A C10A H10 120.029 no . . . C11A C10A H10 120.035 no . . . C6A C11A H11 120.073 no . . . C10A C11A H11 120.076 no . . . C12 C13 H13 126.535 no . . . C14 C13 H13 126.520 no . . . C13 C14 H14 126.443 no . . . C15 C14 H14 126.430 no . . . C17 C18 H18 119.791 no . . . C19 C18 H18 119.795 no . . . C18 C19 H19 119.891 no . . . C20 C19 H19 119.891 no . . . C19 C20 H20 119.926 no . . . C21 C20 H20 119.913 no . . . C20 C21 H21 119.868 no . . . C22 C21 H21 119.881 no . . . C17 C22 H22 119.862 no . . . C21 C22 H22 119.858 no . . . C23 C24 H24 126.291 no . . . C25 C24 H24 126.299 no . . . C24 C25 H25 126.200 no . . . C26 C25 H25 126.203 no . . . C28A C29A H29 119.861 no . . . C30A C29A H29 119.851 no . . . C29A C30A H30 120.058 no . . . C31A C30A H30 120.061 no . . . C30A C31A H31 120.015 no . . . C32A C31A H31 120.004 no . . . C31A C32A H32 119.988 no . . . C33A C32A H32 120.000 no . . . C28A C33A H33 119.928 no . . . C32A C33A H33 119.919 no . . . C34 C35 H35 126.002 no . . . C36 C35 H35 126.004 no . . . C35 C36 H36 126.860 no . . . C37 C36 H36 126.865 no . . . C39 C40 H40 121.401 no . . . C41 C40 H40 121.398 no . . . C40 C41 H41 119.158 no . . . C42 C41 H41 119.180 no . . . C41 C42 H42 119.487 no . . . C43 C42 H42 119.512 no . . . C42 C43 H43 121.413 no . . . C44 C43 H43 121.412 no . . . N6 C46 H46 124.305 no . . . N7 C46 H46 124.318 no . . . N6 C48 H48 125.006 no . . . C47 C48 H48 125.022 no . . . N7 C49 H49 107.887 no . . . C50 C49 H49 107.873 no . . . C54 C49 H49 107.881 no . . . C49 C50 H50A 109.651 no . . . C49 C50 H50B 109.642 no . . . C51 C50 H50A 109.652 no . . . C51 C50 H50B 109.646 no . . . H50A C50 H50B 108.153 no . . . C50 C51 H51A 109.585 no . . . C50 C51 H51B 109.585 no . . . C52 C51 H51A 109.591 no . . . C52 C51 H51B 109.585 no . . . H51A C51 H51B 108.122 no . . . C51 C52 H52A 109.436 no . . . C51 C52 H52B 109.434 no . . . C53 C52 H52A 109.427 no . . . C53 C52 H52B 109.420 no . . . H52A C52 H52B 108.014 no . . . C52 C53 H53A 109.292 no . . . C52 C53 H53B 109.302 no . . . C54 C53 H53A 109.287 no . . . C54 C53 H53B 109.291 no . . . H53A C53 H53B 107.956 no . . . C49 C54 H54A 109.516 no . . . C49 C54 H54B 109.513 no . . . C53 C54 H54A 109.506 no . . . C53 C54 H54B 109.510 no . . . H54A C54 H54B 108.081 no . . . C47 C55A H55 108.206 no . . . C56A C55A H55 108.209 no . . . C60A C55A H55 108.210 no . . . C55A C56A H56A 109.691 no . . . C55A C56A H56B 109.697 no . . . C57A C56A H56A 109.700 no . . . C57A C56A H56B 109.706 no . . . H56A C56A H56B 108.189 no . . . C56A C57A H57A 109.488 no . . . C56A C57A H57B 109.486 no . . . C58A C57A H57A 109.482 no . . . C58A C57A H57B 109.483 no . . . H57A C57A H57B 108.061 no . . . C57A C58A H58A 109.356 no . . . C57A C58A H58B 109.354 no . . . C59A C58A H58A 109.355 no . . . C59A C58A H58B 109.361 no . . . H58A C58A H58B 107.991 no . . . C58A C59A H59A 109.470 no . . . C58A C59A H59B 109.464 no . . . C60A C59A H59A 109.472 no . . . C60A C59A H59B 109.466 no . . . H59A C59A H59B 108.059 no . . . C55A C60A H60A 109.631 no . . . C55A C60A H60B 109.640 no . . . C59A C60A H60A 109.643 no . . . C59A C60A H60B 109.636 no . . . H60A C60A H60B 108.150 no . . . C47 C61B H61 105.051 no . . . C62B C61B H61 105.045 no . . . C66B C61B H61 105.052 no . . . C61B C62B H62A 109.473 no . . . C61B C62B H62B 109.477 no . . . C63B C62B H62A 109.477 no . . . C63B C62B H62B 109.482 no . . . H62A C62B H62B 108.056 no . . . C62B C63B H63A 109.531 no . . . C62B C63B H63B 109.531 no . . . C64B C63B H63A 109.539 no . . . C64B C63B H63B 109.541 no . . . H63A C63B H63B 108.089 no . . . C63B C64B H64A 109.441 no . . . C63B C64B H64B 109.436 no . . . C65B C64B H64A 109.441 no . . . C65B C64B H64B 109.438 no . . . H64A C64B H64B 108.045 no . . . C64B C65B H65A 109.433 no . . . C64B C65B H65B 109.438 no . . . C66B C65B H65A 109.444 no . . . C66B C65B H65B 109.435 no . . . H65A C65B H65B 108.038 no . . . C61B C66B H66A 109.482 no . . . C61B C66B H66B 109.473 no . . . C65B C66B H66A 109.471 no . . . C65B C66B H66B 109.476 no . . . H66A C66B H66B 108.054 no . . . C67B C68B H68 119.848 no . . . C69B C68B H68 119.861 no . . . C68B C69B H69 120.056 no . . . C70B C69B H69 120.051 no . . . C69B C70B H70 120.049 no . . . C71B C70B H70 120.052 no . . . C70B C71B H71 120.021 no . . . C72B C71B H71 120.008 no . . . C67B C72B H72 119.904 no . . . C71B C72B H72 119.895 no . . . C73B C74B H74 120.090 no . . . C75B C74B H74 120.076 no . . . C74B C75B H75 120.006 no . . . C76B C75B H75 119.988 no . . . C75B C76B H76 119.933 no . . . C77B C76B H76 119.927 no . . . C76B C77B H77 120.095 no . . . C78B C77B H77 120.087 no . . . C73B C78B H78 119.994 no . . . C77B C78B H78 119.983 no . . . Cl4A C80A H80 107.964 no . . . Cl5A C80A H80 107.960 no . . . Cl6A C80A H80 107.955 no . . . Cl7B C81B H81 108.043 no . . . Cl8B C81B H81 108.043 no . . . Cl9B C81B H81 108.043 no . . . Cl10 C82 H82 108.795 no . . . Cl11 C82 H82 108.801 no . . . Cl12 C82 H82 108.802 no . . . Cl13 C83 H83 108.904 no . . . Cl14 C83 H83 108.912 no . . . Cl15 C83 H83 108.925 no . . . Cl16 C84 H84 108.835 no . . . Cl17 C84 H84 108.829 no . . . Cl18 C84 H84 108.846 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 N1 Co1 N2 C12 43.1(3) no . . . . N1 Co1 N2 C15 -142.9(2) no . . . . N2 Co1 N1 C1 169.31(18) no . . . . N2 Co1 N1 C4 -44.45(14) no . . . . N1 Co1 N3 C23 121.8(2) no . . . . N1 Co1 N3 C26 -92.8(3) no . . . . N3 Co1 N1 C1 80.68(18) no . . . . N3 Co1 N1 C4 -133.08(14) no . . . . N1 Co1 N4 C34 92.4(3) no . . . . N1 Co1 N4 C37 -81.3(2) no . . . . N4 Co1 N1 C1 -8.87(17) no . . . . N4 Co1 N1 C4 137.37(14) no . . . . N1 Co1 N5 C38 87.8(2) no . . . . N1 Co1 N5 C45 -101.2(4) no . . . . N5 Co1 N1 C1 -90.89(18) no . . . . N5 Co1 N1 C4 55.35(15) no . . . . N2 Co1 N3 C23 35.9(3) no . . . . N2 Co1 N3 C26 -178.7(3) no . . . . N3 Co1 N2 C12 148.0(3) no . . . . N3 Co1 N2 C15 -38.0(3) no . . . . N2 Co1 N5 C38 173.1(2) no . . . . N2 Co1 N5 C45 -15.9(4) no . . . . N5 Co1 N2 C12 -41.8(3) no . . . . N5 Co1 N2 C15 132.2(2) no . . . . N2 Co1 N6 C46 -144.40(16) no . . . . N2 Co1 N6 C48 34.64(17) no . . . . N6 Co1 N2 C12 -127.6(3) no . . . . N6 Co1 N2 C15 46.4(2) no . . . . N3 Co1 N4 C34 -12.4(4) no . . . . N3 Co1 N4 C37 173.9(3) no . . . . N4 Co1 N3 C23 -147.2(3) no . . . . N4 Co1 N3 C26 -1.8(3) no . . . . N3 Co1 N6 C46 -54.92(17) no . . . . N3 Co1 N6 C48 124.11(17) no . . . . N6 Co1 N3 C23 -56.1(3) no . . . . N6 Co1 N3 C26 89.2(3) no . . . . N4 Co1 N5 C38 -4.0(2) no . . . . N4 Co1 N5 C45 167.0(4) no . . . . N5 Co1 N4 C34 177.8(4) no . . . . N5 Co1 N4 C37 4.1(2) no . . . . N4 Co1 N6 C46 34.25(17) no . . . . N4 Co1 N6 C48 -146.71(17) no . . . . N6 Co1 N4 C34 -96.8(3) no . . . . N6 Co1 N4 C37 89.5(2) no . . . . N5 Co1 N6 C46 116.28(17) no . . . . N5 Co1 N6 C48 -64.68(17) no . . . . N6 Co1 N5 C38 -95.6(2) no . . . . N6 Co1 N5 C45 75.4(4) no . . . . Cl2B Cl1B Cl3B C79B 18.4(4) no 2_667 . 2_667 2_667 Cl2B Cl1B Cl3B C79B -26.7(4) no 2_667 . 2_667 . Cl3B Cl1B Cl2B C79B -18.7(4) no 2_667 . 2_667 2_667 Cl3B Cl1B Cl2B C79B 24.0(3) no 2_667 . 2_667 . Cl2B Cl1B C79B Cl2B 135.0(11) no 2_667 . . . Cl2B Cl1B C79B Cl2B 0.0(4) no 2_667 . . 2_667 Cl2B Cl1B C79B Cl3B 10.8(4) no 2_667 . . . Cl2B Cl1B C79B Cl3B 142.0(10) no 2_667 . . 2_667 Cl2B Cl1B C79B C79B 65.9(9) no 2_667 . . 2_667 C79B Cl1B Cl2B C79B -42.7(6) no . . 2_667 2_667 C79B Cl1B Cl2B C79B 0.0(6) no . . 2_667 . Cl3B Cl1B C79B Cl2B -7.0(5) no 2_667 . . . Cl3B Cl1B C79B Cl2B -142.0(10) no 2_667 . . 2_667 Cl3B Cl1B C79B Cl3B -131.1(11) no 2_667 . . . Cl3B Cl1B C79B Cl3B -0.0(4) no 2_667 . . 2_667 Cl3B Cl1B C79B C79B -76.1(8) no 2_667 . . 2_667 C79B Cl1B Cl3B C79B 45.1(8) no . . 2_667 2_667 C79B Cl1B Cl3B C79B 0.0(8) no . . 2_667 . Cl1B Cl2B C79B Cl1B -148.4(8) no 2_667 . . . Cl1B Cl2B C79B Cl2B -44.7(13) no 2_667 . . 2_667 Cl1B Cl2B C79B Cl3B -24.2(7) no 2_667 . . . Cl1B Cl2B C79B Cl3B -163.4(10) no 2_667 . . 2_667 Cl1B Cl2B C79B C79B -44.7(5) no 2_667 . . 2_667 Cl1B Cl2B C79B Cl1B 0.00(18) no 2_667 . 2_667 2_667 Cl1B Cl2B C79B Cl2B 114.4(13) no 2_667 . 2_667 2_667 Cl1B Cl2B C79B Cl3B 158.1(8) no 2_667 . 2_667 2_667 Cl1B Cl2B C79B Cl3B 74.2(19) no 2_667 . 2_667 . Cl1B Cl2B C79B C79B 114.4(7) no 2_667 . 2_667 . C79B Cl2B C79B Cl1B -114.4(9) no . . 2_667 2_667 C79B Cl2B C79B Cl2B 0.0(11) no . . 2_667 2_667 C79B Cl2B C79B Cl3B 43.7(10) no . . 2_667 2_667 C79B Cl2B C79B Cl3B -40.3(19) no . . 2_667 . C79B Cl2B C79B C79B 0.0(7) no . . 2_667 . C79B Cl2B C79B Cl1B -103.7(11) no 2_667 . . . C79B Cl2B C79B Cl2B 0.0(12) no 2_667 . . 2_667 C79B Cl2B C79B Cl3B 20.4(9) no 2_667 . . . C79B Cl2B C79B Cl3B -118.7(12) no 2_667 . . 2_667 C79B Cl2B C79B C79B -0.0(7) no 2_667 . . 2_667 Cl1B Cl3B C79B Cl1B 150.3(6) no 2_667 . . . Cl1B Cl3B C79B Cl2B 26.2(7) no 2_667 . . . Cl1B Cl3B C79B Cl2B 173.7(7) no 2_667 . . 2_667 Cl1B Cl3B C79B Cl3B 50.0(13) no 2_667 . . 2_667 Cl1B Cl3B C79B C79B 50.0(5) no 2_667 . . 2_667 Cl1B Cl3B C79B Cl1B -0.0(2) no 2_667 . 2_667 2_667 Cl1B Cl3B C79B Cl2B -166.0(8) no 2_667 . 2_667 2_667 Cl1B Cl3B C79B Cl2B -74.6(18) no 2_667 . 2_667 . Cl1B Cl3B C79B Cl3B -112.6(14) no 2_667 . 2_667 2_667 Cl1B Cl3B C79B C79B -112.6(8) no 2_667 . 2_667 . C79B Cl3B C79B Cl1B 112.6(10) no . . 2_667 2_667 C79B Cl3B C79B Cl2B -53.3(11) no . . 2_667 2_667 C79B Cl3B C79B Cl2B 38.0(17) no . . 2_667 . C79B Cl3B C79B Cl3B 0.0(11) no . . 2_667 2_667 C79B Cl3B C79B C79B -0.0(7) no . . 2_667 . C79B Cl3B C79B Cl1B 100.3(11) no 2_667 . . . C79B Cl3B C79B Cl2B -23.8(10) no 2_667 . . . C79B Cl3B C79B Cl2B 123.7(12) no 2_667 . . 2_667 C79B Cl3B C79B Cl3B 0.0(13) no 2_667 . . 2_667 C79B Cl3B C79B C79B -0.0(9) no 2_667 . . 2_667 Co1 N1 C1 O1 -33.9(4) no . . . . Co1 N1 C1 C2 147.35(18) no . . . . Co1 N1 C4 C3 -151.57(16) no . . . . Co1 N1 C4 C5 31.9(4) no . . . . C1 N1 C4 C3 1.8(3) no . . . . C1 N1 C4 C5 -174.8(3) no . . . . C4 N1 C1 O1 176.9(3) no . . . . C4 N1 C1 C2 -1.9(3) no . . . . Co1 N2 C12 C5 -23.2(5) no . . . . Co1 N2 C12 C13 168.93(18) no . . . . Co1 N2 C15 C14 -169.11(18) no . . . . Co1 N2 C15 C16 25.0(5) no . . . . C12 N2 C15 C14 5.8(4) no . . . . C12 N2 C15 C16 -160.0(3) no . . . . C15 N2 C12 C5 162.0(3) no . . . . C15 N2 C12 C13 -5.9(4) no . . . . Co1 N3 C23 C16 -23.9(5) no . . . . Co1 N3 C23 C24 153.92(19) no . . . . Co1 N3 C26 C25 -152.4(2) no . . . . Co1 N3 C26 C27 29.0(5) no . . . . C23 N3 C26 C25 -3.0(4) no . . . . C23 N3 C26 C27 178.4(3) no . . . . C26 N3 C23 C16 -175.2(3) no . . . . C26 N3 C23 C24 2.6(4) no . . . . Co1 N4 C34 C27 -0.1(6) no . . . . Co1 N4 C34 C35 -175.2(3) no . . . . Co1 N4 C37 C36 176.3(2) no . . . . Co1 N4 C37 C38 -3.5(4) no . . . . C34 N4 C37 C36 0.9(5) no . . . . C34 N4 C37 C38 -178.9(3) no . . . . C37 N4 C34 C27 173.9(3) no . . . . C37 N4 C34 C35 -1.2(5) no . . . . Co1 N5 C38 C37 3.2(4) no . . . . Co1 N5 C38 C39 -179.8(2) no . . . . Co1 N5 C45 O3 2.4(7) no . . . . Co1 N5 C45 C44 -176.9(3) no . . . . C38 N5 C45 O3 173.6(4) no . . . . C38 N5 C45 C44 -5.7(4) no . . . . C45 N5 C38 C37 -170.6(3) no . . . . C45 N5 C38 C39 6.4(5) no . . . . Co1 N6 C46 N7 179.15(13) no . . . . Co1 N6 C48 C47 -178.64(13) no . . . . C46 N6 C48 C47 0.5(3) no . . . . C48 N6 C46 N7 -0.1(3) no . . . . C46 N7 C47 C48 0.7(3) no . . . . C46 N7 C47 C55A -173.3(2) no . . . . C46 N7 C47 C61B 173.0(2) no . . . . C47 N7 C46 N6 -0.4(3) no . . . . C46 N7 C49 C50 71.5(3) no . . . . C46 N7 C49 C54 -52.6(3) no . . . . C49 N7 C46 N6 -179.36(19) no . . . . C47 N7 C49 C50 -107.1(3) no . . . . C47 N7 C49 C54 128.7(3) no . . . . C49 N7 C47 C48 179.6(2) no . . . . C49 N7 C47 C55A 5.5(4) no . . . . C49 N7 C47 C61B -8.1(4) no . . . . O1 C1 C2 C3 -177.5(3) no . . . . N1 C1 C2 C3 1.3(4) no . . . . C1 C2 C3 C4 -0.2(4) no . . . . C2 C3 C4 N1 -1.0(4) no . . . . C2 C3 C4 C5 175.6(3) no . . . . N1 C4 C5 C6A 166.5(3) no . . . . N1 C4 C5 C12 2.6(5) no . . . . N1 C4 C5 C73B 174.9(3) no . . . . C3 C4 C5 C6A -9.5(5) no . . . . C3 C4 C5 C12 -173.3(3) no . . . . C3 C4 C5 C73B -1.1(5) no . . . . C4 C5 C6A C7A 128.3(11) no . . . . C4 C5 C6A C11A -53.7(13) no . . . . C4 C5 C12 N2 -9.4(5) no . . . . C4 C5 C12 C13 156.2(3) no . . . . C4 C5 C73B C74B 128.9(11) no . . . . C4 C5 C73B C78B -58.1(13) no . . . . C6A C5 C12 N2 -174.0(6) no . . . . C6A C5 C12 C13 -8.3(7) no . . . . C12 C5 C6A C7A -66.9(12) no . . . . C12 C5 C6A C11A 111.0(12) no . . . . C12 C5 C73B C74B -58.4(12) no . . . . C12 C5 C73B C78B 114.7(12) no . . . . C73B C5 C12 N2 177.8(6) no . . . . C73B C5 C12 C13 -16.6(7) no . . . . C5 C6A C7A C8A 178.0(11) no . . . . C5 C6A C11A C10A -178.0(10) no . . . . C7A C6A C11A C10A -0(2) no . . . . C11A C6A C7A C8A 0(3) no . . . . C6A C7A C8A C9A 0(2) no . . . . C7A C8A C9A C10A -0.4(16) no . . . . C8A C9A C10A C11A 0.4(15) no . . . . C9A C10A C11A C6A -0.2(17) no . . . . N2 C12 C13 C14 3.8(4) no . . . . C5 C12 C13 C14 -163.2(3) no . . . . C12 C13 C14 C15 -0.1(4) no . . . . C13 C14 C15 N2 -3.5(4) no . . . . C13 C14 C15 C16 161.3(4) no . . . . N2 C15 C16 C17 179.0(3) no . . . . N2 C15 C16 C23 2.2(6) no . . . . C14 C15 C16 C17 16.1(6) no . . . . C14 C15 C16 C23 -160.7(4) no . . . . C15 C16 C17 C18 51.1(5) no . . . . C15 C16 C17 C22 -124.7(4) no . . . . C15 C16 C23 N3 -1.6(6) no . . . . C15 C16 C23 C24 -179.0(3) no . . . . C17 C16 C23 N3 -178.3(3) no . . . . C17 C16 C23 C24 4.3(6) no . . . . C23 C16 C17 C18 -132.0(4) no . . . . C23 C16 C17 C22 52.2(5) no . . . . C16 C17 C18 C19 -175.7(4) no . . . . C16 C17 C22 C21 176.4(3) no . . . . C18 C17 C22 C21 0.5(6) no . . . . C22 C17 C18 C19 0.2(6) no . . . . C17 C18 C19 C20 -0.7(7) no . . . . C18 C19 C20 C21 0.5(7) no . . . . C19 C20 C21 C22 0.2(7) no . . . . C20 C21 C22 C17 -0.7(7) no . . . . N3 C23 C24 C25 -1.3(4) no . . . . C16 C23 C24 C25 176.5(4) no . . . . C23 C24 C25 C26 -0.6(5) no . . . . C24 C25 C26 N3 2.3(5) no . . . . C24 C25 C26 C27 -179.1(3) no . . . . N3 C26 C27 O2 78.0(4) no . . . . N3 C26 C27 C28A -166.3(3) no . . . . N3 C26 C27 C34 -41.3(5) no . . . . N3 C26 C27 C67B -160.8(3) no . . . . C25 C26 C27 O2 -100.3(4) no . . . . C25 C26 C27 C28A 15.4(5) no . . . . C25 C26 C27 C34 140.3(4) no . . . . C25 C26 C27 C67B 20.8(5) no . . . . O2 C27 C28A C29A -175.9(6) no . . . . O2 C27 C28A C33A 8.2(9) no . . . . O2 C27 C34 N4 -93.4(4) no . . . . O2 C27 C34 C35 80.6(5) no . . . . O2 C27 C67B C68B -162.4(7) no . . . . O2 C27 C67B C72B 19.0(10) no . . . . C26 C27 C28A C29A 66.4(8) no . . . . C26 C27 C28A C33A -109.5(8) no . . . . C26 C27 C34 N4 26.0(5) no . . . . C26 C27 C34 C35 -159.9(4) no . . . . C26 C27 C67B C68B 77.8(9) no . . . . C26 C27 C67B C72B -100.9(10) no . . . . C28A C27 C34 N4 149.8(7) no . . . . C28A C27 C34 C35 -36.1(8) no . . . . C34 C27 C28A C29A -57.4(9) no . . . . C34 C27 C28A C33A 126.7(7) no . . . . C34 C27 C67B C68B -42.6(11) no . . . . C34 C27 C67B C72B 138.8(7) no . . . . C67B C27 C34 N4 145.4(7) no . . . . C67B C27 C34 C35 -40.5(8) no . . . . C27 C28A C29A C30A -175.8(7) no . . . . C27 C28A C33A C32A 175.8(7) no . . . . C29A C28A C33A C32A -0.2(15) no . . . . C33A C28A C29A C30A 0.1(14) no . . . . C28A C29A C30A C31A 0.2(13) no . . . . C29A C30A C31A C32A -0.5(13) no . . . . C30A C31A C32A C33A 0.4(13) no . . . . C31A C32A C33A C28A -0.0(15) no . . . . N4 C34 C35 C36 1.0(5) no . . . . C27 C34 C35 C36 -173.7(4) no . . . . C34 C35 C36 C37 -0.4(5) no . . . . C35 C36 C37 N4 -0.2(5) no . . . . C35 C36 C37 C38 179.4(5) no . . . . N4 C37 C38 N5 -0.0(5) no . . . . N4 C37 C38 C39 -176.2(4) no . . . . C36 C37 C38 N5 -179.6(5) no . . . . C36 C37 C38 C39 4.1(9) no . . . . N5 C38 C39 C40 175.4(4) no . . . . N5 C38 C39 C44 -4.5(5) no . . . . C37 C38 C39 C40 -8.3(8) no . . . . C37 C38 C39 C44 171.9(4) no . . . . C38 C39 C40 C41 -179.4(4) no . . . . C38 C39 C44 C43 -178.5(4) no . . . . C38 C39 C44 C45 0.8(4) no . . . . C40 C39 C44 C43 1.6(6) no . . . . C40 C39 C44 C45 -179.0(4) no . . . . C44 C39 C40 C41 0.4(6) no . . . . C39 C40 C41 C42 -2.1(7) no . . . . C40 C41 C42 C43 1.7(7) no . . . . C41 C42 C43 C44 0.4(7) no . . . . C42 C43 C44 C39 -2.0(6) no . . . . C42 C43 C44 C45 178.8(4) no . . . . C39 C44 C45 O3 -176.4(4) no . . . . C39 C44 C45 N5 2.9(5) no . . . . C43 C44 C45 O3 2.8(8) no . . . . C43 C44 C45 N5 -177.9(4) no . . . . N7 C47 C48 N6 -0.8(3) no . . . . N7 C47 C55A C56A 62.7(6) no . . . . N7 C47 C55A C60A -174.6(3) no . . . . N7 C47 C61B C62B 66.4(5) no . . . . N7 C47 C61B C66B -162.9(3) no . . . . C48 C47 C55A C56A -109.9(5) no . . . . C48 C47 C55A C60A 12.7(5) no . . . . C55A C47 C48 N6 173.0(3) no . . . . C48 C47 C61B C62B -123.5(5) no . . . . C48 C47 C61B C66B 7.1(5) no . . . . C61B C47 C48 N6 -172.0(3) no . . . . N7 C49 C50 C51 178.5(3) no . . . . N7 C49 C54 C53 179.1(2) no . . . . C50 C49 C54 C53 55.3(4) no . . . . C54 C49 C50 C51 -57.4(4) no . . . . C49 C50 C51 C52 58.1(4) no . . . . C50 C51 C52 C53 -57.5(5) no . . . . C51 C52 C53 C54 55.8(5) no . . . . C52 C53 C54 C49 -54.4(4) no . . . . C47 C55A C56A C57A -177.6(5) no . . . . C47 C55A C60A C59A 176.5(4) no . . . . C56A C55A C60A C59A -59.5(7) no . . . . C60A C55A C56A C57A 59.7(8) no . . . . C55A C56A C57A C58A -57.6(7) no . . . . C56A C57A C58A C59A 55.5(7) no . . . . C57A C58A C59A C60A -55.1(8) no . . . . C58A C59A C60A C55A 57.0(7) no . . . . C47 C61B C62B C63B 75.0(6) no . . . . C47 C61B C66B C65B -78.1(6) no . . . . C62B C61B C66B C65B 55.0(8) no . . . . C66B C61B C62B C63B -55.7(7) no . . . . C61B C62B C63B C64B 56.3(8) no . . . . C62B C63B C64B C65B -57.2(10) no . . . . C63B C64B C65B C66B 56.8(9) no . . . . C64B C65B C66B C61B -55.3(8) no . . . . C27 C67B C68B C69B -174.6(8) no . . . . C27 C67B C72B C71B 174.2(9) no . . . . C68B C67B C72B C71B -4.4(18) no . . . . C72B C67B C68B C69B 4.0(16) no . . . . C67B C68B C69B C70B -0.0(15) no . . . . C68B C69B C70B C71B -3.6(16) no . . . . C69B C70B C71B C72B 3.1(16) no . . . . C70B C71B C72B C67B 0.9(17) no . . . . C5 C73B C74B C75B 174.8(11) no . . . . C5 C73B C78B C77B -174.3(10) no . . . . C74B C73B C78B C77B -1(2) no . . . . C78B C73B C74B C75B 2(3) no . . . . C73B C74B C75B C76B -0(2) no . . . . C74B C75B C76B C77B -1.9(17) no . . . . C75B C76B C77B C78B 2.4(15) no . . . . C76B C77B C78B C73B -0.7(17) no . . . . Cl1B C79B C79B Cl1B 180(657175) no . . 2_667 2_667 Cl1B C79B C79B Cl2B -76.1(8) no . . 2_667 2_667 Cl1B C79B C79B Cl2B 103.9(8) no . . 2_667 . Cl1B C79B C79B Cl3B 79.1(8) no . . 2_667 2_667 Cl1B C79B C79B Cl3B -100.9(9) no . . 2_667 . Cl2B C79B C79B Cl1B 76.1(9) no . . 2_667 2_667 Cl2B C79B C79B Cl2B 180(816303) no . . 2_667 2_667 Cl2B C79B C79B Cl2B -0.0(5) no . . 2_667 . Cl2B C79B C79B Cl3B -24.7(6) no . . 2_667 2_667 Cl2B C79B C79B Cl3B 155.3(10) no . . 2_667 . Cl2B C79B C79B Cl1B -103.9(9) no 2_667 . 2_667 2_667 Cl2B C79B C79B Cl2B 0.0(5) no 2_667 . 2_667 2_667 Cl2B C79B C79B Cl2B 180(816303) no 2_667 . 2_667 . Cl2B C79B C79B Cl3B 155.3(10) no 2_667 . 2_667 2_667 Cl2B C79B C79B Cl3B -24.7(6) no 2_667 . 2_667 . Cl3B C79B C79B Cl1B -79.1(9) no . . 2_667 2_667 Cl3B C79B C79B Cl2B 24.7(6) no . . 2_667 2_667 Cl3B C79B C79B Cl2B -155.3(10) no . . 2_667 . Cl3B C79B C79B Cl3B 180(616368) no . . 2_667 2_667 Cl3B C79B C79B Cl3B -0.0(5) no . . 2_667 . Cl3B C79B C79B Cl1B 100.9(10) no 2_667 . 2_667 2_667 Cl3B C79B C79B Cl2B -155.3(10) no 2_667 . 2_667 2_667 Cl3B C79B C79B Cl2B 24.7(6) no 2_667 . 2_667 . Cl3B C79B C79B Cl3B 0.0(5) no 2_667 . 2_667 2_667 Cl3B C79B C79B Cl3B 180(616368) no 2_667 . 2_667 . 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 Co1 O1 3.506(3) no . . Co1 C5 3.286(4) no . . Co1 C16 3.306(3) no . . Co1 C27 3.487(3) no . . O1 O2 2.595(4) no . . O1 N4 2.876(5) no . . O1 C3 3.446(5) no . . O1 C4 3.445(4) no . . O1 C27 3.263(5) no . . O1 C34 2.895(6) no . . O1 C35 3.420(5) no . . O1 C37 3.349(5) no . . O2 N3 3.194(4) no . . O2 N4 3.242(4) no . . O2 C1 3.555(5) no . . O2 C25 3.386(5) no . . O2 C33A 2.604(13) no . . O2 C35 3.297(4) no . . O2 C72B 2.760(14) no . . O3 N2 3.273(3) no . . O3 C5 3.118(5) no . . O3 C7A 3.552(16) no . . O3 C12 2.949(4) no . . O3 C38 3.410(4) no . . O3 C39 3.516(4) no . . O3 C43 3.143(4) no . . O3 C48 3.362(5) no . . O3 C74B 3.276(17) no . . N1 C12 2.928(4) no . . N1 C37 3.347(5) no . . N1 C38 3.285(4) no . . N2 C4 2.852(5) no . . N2 C23 2.907(4) no . . N2 C45 3.496(4) no . . N2 C48 3.101(5) no . . N3 C15 2.982(4) no . . N3 C34 3.008(4) no . . N3 C46 2.990(5) no . . N4 C1 3.020(6) no . . N4 C26 2.838(4) no . . N4 C46 2.993(5) no . . N5 C1 3.529(5) no . . N5 C4 2.980(5) no . . N5 C5 3.254(5) no . . N5 C12 3.315(4) no . . N5 C48 3.199(5) no . . N6 C15 3.122(4) no . . N6 C16 3.181(4) no . . N6 C23 2.963(4) no . . N6 C26 3.390(4) no . . N6 C37 3.425(4) no . . N6 C38 3.364(4) no . . N6 C45 3.467(4) no . . N7 C56A 3.177(8) no . . N7 C62B 3.246(9) no . . C1 C5 3.543(5) no . . C1 C34 3.530(6) no . . C1 C37 3.384(6) no . . C2 C5 3.553(5) no . . C3 C6A 2.983(19) no . . C3 C11A 3.150(15) no . . C3 C73B 3.025(19) no . . C3 C78B 3.220(16) no . . C4 C7A 3.595(17) no . . C4 C11A 3.089(15) no . . C4 C45 3.485(6) no . . C4 C78B 3.160(16) no . . C5 C15 3.552(5) no . . C5 C45 3.338(5) no . . C6A C9A 2.786(18) no . . C6A C13 2.978(17) no . . C7A C10A 2.792(18) no . . C7A C12 3.150(14) no . . C7A C13 3.291(14) no . . C8A C11A 2.793(16) no . . C11A C12 3.506(16) no . . C12 C16 3.501(5) no . . C12 C45 3.435(4) no . . C12 C74B 3.059(14) no . . C12 C78B 3.525(17) no . . C13 C16 3.581(5) no . . C13 C73B 2.976(17) no . . C13 C74B 3.204(14) no . . C14 C17 2.958(5) no . . C14 C18 3.090(6) no . . C15 C18 2.989(6) no . . C15 C22 3.567(4) no . . C15 C48 3.151(5) no . . C16 C26 3.577(5) no . . C16 C48 3.423(4) no . . C17 C20 2.788(5) no . . C17 C24 3.015(5) no . . C18 C21 2.766(5) no . . C18 C63B 3.499(10) no . . C19 C22 2.765(6) no . . C22 C23 3.118(4) no . . C22 C24 3.151(5) no . . C23 C46 3.265(5) no . . C25 C28A 2.874(13) no . . C25 C29A 3.197(11) no . . C25 C67B 2.851(14) no . . C25 C68B 3.390(11) no . . C25 C72B 3.459(15) no . . C26 C29A 3.118(11) no . . C26 C33A 3.492(14) no . . C26 C46 3.240(5) no . . C26 C68B 3.190(12) no . . C26 C72B 3.396(14) no . . C28A C31A 2.796(14) no . . C28A C35 3.107(9) no . . C29A C32A 2.789(15) no . . C29A C34 3.080(11) no . . C29A C35 3.444(10) no . . C30A C33A 2.792(19) no . . C34 C38 3.452(4) no . . C34 C46 3.492(5) no . . C34 C68B 2.894(11) no . . C35 C67B 3.056(9) no . . C35 C68B 3.172(10) no . . C36 C39 3.445(5) no . . C37 C40 3.348(4) no . . C37 C45 3.520(5) no . . C39 C42 2.755(4) no . . C40 C43 2.842(5) no . . C41 C44 2.751(4) no . . C45 C48 3.453(5) no . . C46 C50 3.143(6) no . . C46 C54 3.002(6) no . . C47 C50 3.530(5) no . . C47 C63B 3.230(8) no . . C47 C65B 3.181(8) no . . C48 C56A 3.576(9) no . . C48 C60A 2.917(9) no . . C48 C65B 3.336(9) no . . C48 C66B 3.005(9) no . . C49 C52 2.927(5) no . . C49 C55A 3.186(7) no . . C49 C56A 3.416(7) no . . C49 C61B 3.128(7) no . . C49 C62B 3.374(7) no . . C50 C53 2.932(5) no . . C51 C54 2.940(5) no . . C55A C58A 2.950(8) no . . C56A C59A 2.957(8) no . . C57A C60A 2.955(11) no . . C61B C64B 2.947(7) no . . C62B C65B 2.959(12) no . . C63B C66B 2.964(8) no . . C67B C70B 2.796(15) no . . C68B C71B 2.789(14) no . . C69B C72B 2.790(18) no . . C73B C76B 2.788(18) no . . C74B C77B 2.79(2) no . . C75B C78B 2.791(18) no . . Cl1B Cl14 2.948(12) no . 2_677 Cl2B Cl18 3.575(12) no . . Cl3B C13 3.513(10) no . 2_667 Cl3B C20 3.562(10) no . 1_545 Cl4A N7 3.505(3) no . . Cl4A C39 3.586(5) no . . Cl4A C44 3.556(5) no . . Cl4A C47 3.278(4) no . . Cl4A C48 3.371(4) no . . Cl5A Cl5A 3.522(3) no . 2_866 Cl8B C70B 3.586(11) no . 1_645 Cl8B C71B 3.234(12) no . 1_645 Cl11 O3 3.575(4) no . 1_465 Cl13 C64B 3.025(12) no . 2_677 Cl13 C65B 2.875(10) no . 2_677 Cl14 Cl1B 2.948(12) no . 2_677 Cl15 Cl16 3.456(8) no . . Cl16 Cl15 3.456(8) no . . Cl17 C1 3.482(4) no . . Cl17 C81B 3.506(9) no . 1_455 Cl18 Cl2B 3.575(12) no . . Cl18 N2 3.498(4) no . . Cl18 C12 3.402(4) no . . O1 C40 3.259(4) no . 2_766 O1 C41 3.555(5) no . 2_766 O3 Cl11 3.575(4) no . 1_645 O3 C82 3.021(5) no . 1_645 O3 C83 3.101(7) no . 1_645 N1 C84 3.327(4) no . . N2 Cl18 3.498(4) no . . N3 C84 3.366(6) no . . N7 Cl4A 3.505(3) no . . C1 Cl17 3.482(4) no . . C7A C51 3.456(16) no . 1_545 C12 Cl18 3.402(4) no . . C13 Cl3B 3.513(10) no . 2_667 C20 Cl3B 3.562(10) no . 1_565 C31A C54 3.488(10) no . 2_776 C32A C53 3.564(10) no . 2_776 C35 C40 3.387(6) no . 2_766 C39 Cl4A 3.586(5) no . . C39 C80A 3.544(6) no . . C40 O1 3.259(4) no . 2_766 C40 C35 3.387(6) no . 2_766 C41 O1 3.555(5) no . 2_766 C43 C52 3.582(7) no . 1_545 C44 Cl4A 3.556(5) no . . C44 C80A 3.586(6) no . . C47 Cl4A 3.278(4) no . . C48 Cl4A 3.371(4) no . . C51 C7A 3.456(16) no . 1_565 C51 C74B 3.437(17) no . 1_565 C52 C43 3.582(7) no . 1_565 C53 C32A 3.564(10) no . 2_776 C54 C31A 3.488(10) no . 2_776 C54 C70B 3.522(12) no . 2_776 C64B Cl13 3.025(12) no . 2_677 C65B Cl13 2.875(10) no . 2_677 C70B Cl8B 3.586(11) no . 1_465 C70B C54 3.522(12) no . 2_776 C71B Cl8B 3.234(12) no . 1_465 C74B C51 3.437(17) no . 1_545 C80A C39 3.544(6) no . . C80A C44 3.586(6) no . . C81B Cl17 3.506(9) no . 1_655 C82 O3 3.021(5) no . 1_465 C83 O3 3.101(7) no . 1_465 C84 N1 3.327(4) no . . C84 N3 3.366(6) no . . Co1 H46 3.0988 no . . Co1 H48 3.2136 no . . O1 H2A 1.7645 no . . O1 H2 2.7360 no . . O2 H33 2.2216 no . . O2 H35 3.4924 no . . O2 H72 2.4049 no . . O3 H7 2.7729 no . . O3 H43 3.0190 no . . O3 H48 2.7074 no . . O3 H74 2.4620 no . . N1 H2A 3.2866 no . . N1 H2 3.2358 no . . N1 H3 3.2497 no . . N2 H13 3.1756 no . . N2 H14 3.1983 no . . N2 H48 2.8472 no . . N3 H2A 3.2187 no . . N3 H24 3.2102 no . . N3 H25 3.1829 no . . N3 H46 2.8562 no . . N4 H2A 2.9495 no . . N4 H35 3.1522 no . . N4 H36 3.2027 no . . N4 H46 2.6790 no . . N4 H68 3.4330 no . . N5 H48 3.1703 no . . N7 H48 3.1060 no . . N7 H50A 2.6576 no . . N7 H50B 2.6794 no . . N7 H54A 2.6673 no . . N7 H54B 2.6807 no . . N7 H55 2.7904 no . . N7 H56A 3.4588 no . . N7 H56B 2.9026 no . . N7 H61 2.6572 no . . N7 H62B 2.9347 no . . C1 H2A 2.7449 no . . C1 H3 3.1903 no . . C3 H11 2.8860 no . . C3 H78 2.9172 no . . C4 H2 3.1801 no . . C4 H11 2.9159 no . . C4 H78 2.9951 no . . C5 H3 2.8301 no . . C5 H7 2.6659 no . . C5 H11 2.6722 no . . C5 H13 2.9058 no . . C5 H74 2.6578 no . . C5 H78 2.6788 no . . C6A H3 2.8085 no . . C6A H8 3.2736 no . . C6A H10 3.2734 no . . C6A H13 2.8113 no . . C7A H9 3.2727 no . . C7A H11 3.2765 no . . C7A H13 2.8652 no . . C8A H10 3.2760 no . . C9A H7 3.2735 no . . C9A H11 3.2740 no . . C10A H8 3.2760 no . . C11A H3 2.7890 no . . C11A H7 3.2764 no . . C11A H9 3.2731 no . . C11A H13 3.5869 no . . C12 H7 3.0568 no . . C12 H14 3.1692 no . . C12 H48 3.4515 no . . C12 H74 2.9325 no . . C13 H7 3.2187 no . . C13 H74 3.1095 no . . C14 H18 2.8949 no . . C14 H48 3.4880 no . . C15 H13 3.1702 no . . C15 H18 2.8222 no . . C15 H48 2.9109 no . . C16 H14 2.8854 no . . C16 H18 2.6444 no . . C16 H22 2.6876 no . . C16 H24 2.8470 no . . C16 H48 3.5311 no . . C17 H14 2.8064 no . . C17 H19 3.2687 no . . C17 H21 3.2753 no . . C17 H24 2.8372 no . . C17 H63A 3.5882 no . . C18 H14 2.6657 no . . C18 H20 3.2572 no . . C18 H22 3.2580 no . . C18 H56A 3.0858 no . . C18 H63A 2.6126 no . . C18 H64A 3.5083 no . . C18 H65B 3.4670 no . . C19 H14 3.4893 no . . C19 H21 3.2393 no . . C19 H56A 3.5858 no . . C19 H63A 3.1026 no . . C19 H64A 3.5357 no . . C20 H18 3.2545 no . . C20 H22 3.2505 no . . C21 H19 3.2386 no . . C22 H18 3.2586 no . . C22 H20 3.2539 no . . C22 H24 2.6943 no . . C23 H22 2.9334 no . . C23 H25 3.1668 no . . C23 H46 3.3451 no . . C24 H22 2.8246 no . . C24 H46 3.5603 no . . C25 H29 3.2147 no . . C25 H46 3.2161 no . . C25 H50B 3.5316 no . . C25 H68 3.5701 no . . C26 H2A 2.7605 no . . C26 H24 3.1586 no . . C26 H29 3.0402 no . . C26 H46 2.7106 no . . C26 H68 3.1992 no . . C26 H72 3.5416 no . . C27 H25 2.8634 no . . C27 H29 2.6824 no . . C27 H33 2.6670 no . . C27 H35 2.9712 no . . C27 H46 3.1509 no . . C27 H68 2.6827 no . . C27 H72 2.6742 no . . C28A H2A 3.0415 no . . C28A H25 2.6406 no . . C28A H30 3.2785 no . . C28A H32 3.2770 no . . C28A H35 2.9822 no . . C29A H25 2.8614 no . . C29A H31 3.2743 no . . C29A H33 3.2724 no . . C29A H35 3.2858 no . . C29A H46 3.2200 no . . C29A H54A 3.4257 no . . C30A H25 3.5546 no . . C30A H32 3.2749 no . . C30A H52A 3.4885 no . . C31A H29 3.2733 no . . C31A H33 3.2748 no . . C32A H30 3.2754 no . . C33A H2A 3.3882 no . . C33A H25 3.1953 no . . C33A H29 3.2720 no . . C33A H31 3.2754 no . . C34 H2A 2.3590 no . . C34 H29 2.8890 no . . C34 H36 3.1829 no . . C34 H46 2.8318 no . . C34 H68 2.6114 no . . C35 H2A 3.2135 no . . C35 H29 3.3020 no . . C35 H68 2.8698 no . . C36 H40 3.1716 no . . C37 H35 3.1533 no . . C37 H40 3.2267 no . . C37 H46 3.4911 no . . C38 H36 3.0353 no . . C38 H40 2.8939 no . . C39 H36 3.4616 no . . C39 H41 3.2292 no . . C39 H43 3.2904 no . . C40 H36 3.3164 no . . C40 H42 3.2791 no . . C41 H43 3.2886 no . . C42 H40 3.2888 no . . C43 H41 3.2778 no . . C44 H40 3.2869 no . . C44 H42 3.2436 no . . C45 H7 3.5911 no . . C45 H43 2.8782 no . . C45 H48 3.1026 no . . C45 H74 3.3368 no . . C46 H29 3.3318 no . . C46 H48 3.0625 no . . C46 H49 3.2664 no . . C46 H50A 3.4153 no . . C46 H50B 2.9041 no . . C46 H54A 2.7237 no . . C46 H54B 3.2248 no . . C46 H68 3.2721 no . . C47 H46 3.1143 no . . C47 H49 2.6743 no . . C47 H50A 3.3917 no . . C47 H56A 2.7387 no . . C47 H56B 2.7048 no . . C47 H60A 2.6512 no . . C47 H60B 2.7030 no . . C47 H62A 3.3905 no . . C47 H62B 2.7138 no . . C47 H63A 2.9671 no . . C47 H65B 2.9195 no . . C47 H66A 3.3332 no . . C47 H66B 2.5992 no . . C48 H18 3.5312 no . . C48 H46 3.0665 no . . C48 H55 3.2313 no . . C48 H56A 3.4896 no . . C48 H60A 2.8410 no . . C48 H60B 2.7984 no . . C48 H61 3.1698 no . . C48 H63A 3.5391 no . . C48 H65B 2.7409 no . . C48 H66B 2.7534 no . . C49 H46 2.7338 no . . C49 H51A 3.3570 no . . C49 H51B 2.7155 no . . C49 H52A 3.2788 no . . C49 H53A 2.7530 no . . C49 H53B 3.3597 no . . C49 H55 3.0811 no . . C49 H56B 2.7680 no . . C49 H61 2.9538 no . . C49 H62B 2.7191 no . . C50 H46 3.1629 no . . C50 H52A 2.7173 no . . C50 H52B 3.3552 no . . C50 H53A 3.3034 no . . C50 H54A 2.7524 no . . C50 H54B 3.3645 no . . C50 H56B 2.8465 no . . C50 H62B 2.9743 no . . C51 H49 2.6795 no . . C51 H53A 2.7309 no . . C51 H53B 3.3486 no . . C51 H54A 3.3176 no . . C52 H49 3.2363 no . . C52 H50A 3.3548 no . . C52 H50B 2.7169 no . . C52 H54A 2.7660 no . . C52 H54B 3.3642 no . . C52 H69 3.5343 no . . C53 H49 2.7062 no . . C53 H50B 3.2692 no . . C53 H51A 3.3501 no . . C53 H51B 2.7211 no . . C54 H29 3.4621 no . . C54 H46 2.8919 no . . C54 H50A 3.3655 no . . C54 H50B 2.7380 no . . C54 H51B 3.2747 no . . C54 H52A 2.7513 no . . C54 H52B 3.3678 no . . C54 H68 3.3728 no . . C55A H48 2.8785 no . . C55A H49 2.7754 no . . C55A H57A 2.7296 no . . C55A H57B 3.3709 no . . C55A H58A 3.3262 no . . C55A H59A 3.3730 no . . C55A H59B 2.7384 no . . C56A H18 3.4566 no . . C56A H49 2.9483 no . . C56A H50A 3.0643 no . . C56A H58A 2.7612 no . . C56A H58B 3.3789 no . . C56A H59B 3.3226 no . . C56A H60A 3.3725 no . . C56A H60B 2.7173 no . . C57A H55 2.6773 no . . C57A H59A 3.3840 no . . C57A H59B 2.7735 no . . C57A H60B 3.2902 no . . C58A H55 3.2237 no . . C58A H56A 2.7476 no . . C58A H56B 3.3816 no . . C58A H60A 3.3814 no . . C58A H60B 2.7524 no . . C59A H55 2.6836 no . . C59A H56A 3.2867 no . . C59A H57A 2.7710 no . . C59A H57B 3.3843 no . . C60A H48 2.6915 no . . C60A H56A 2.7158 no . . C60A H56B 3.3728 no . . C60A H57A 3.3134 no . . C60A H58A 2.7647 no . . C60A H58B 3.3789 no . . C61B H48 2.9250 no . . C61B H49 2.6913 no . . C61B H63A 2.7527 no . . C61B H63B 3.3765 no . . C61B H64B 3.2899 no . . C61B H65A 3.3765 no . . C61B H65B 2.7607 no . . C62B H49 2.7553 no . . C62B H50A 3.3244 no . . C62B H64A 3.3734 no . . C62B H64B 2.7413 no . . C62B H65B 3.3133 no . . C62B H66A 2.7799 no . . C62B H66B 3.3865 no . . C63B H18 2.9054 no . . C63B H19 3.4811 no . . C63B H61 3.3422 no . . C63B H65A 3.3789 no . . C63B H65B 2.7527 no . . C63B H66A 3.3320 no . . C64B H18 3.1155 no . . C64B H62A 2.7478 no . . C64B H62B 3.3736 no . . C64B H66A 2.7640 no . . C64B H66B 3.3786 no . . C65B H18 3.2292 no . . C65B H48 2.8948 no . . C65B H61 3.3424 no . . C65B H62A 3.3157 no . . C65B H63A 2.7505 no . . C65B H63B 3.3797 no . . C66B H48 2.8248 no . . C66B H62A 2.7751 no . . C66B H62B 3.3869 no . . C66B H63A 3.3093 no . . C66B H64A 3.3789 no . . C66B H64B 2.7527 no . . C67B H2A 3.1024 no . . C67B H25 2.6308 no . . C67B H35 2.9468 no . . C67B H46 3.5205 no . . C67B H69 3.2790 no . . C67B H71 3.2779 no . . C68B H25 3.1330 no . . C68B H35 3.0220 no . . C68B H46 3.0729 no . . C68B H54A 3.2071 no . . C68B H70 3.2744 no . . C68B H72 3.2705 no . . C69B H52A 3.2628 no . . C69B H71 3.2742 no . . C70B H68 3.2737 no . . C70B H72 3.2747 no . . C71B H25 3.5946 no . . C71B H69 3.2744 no . . C72B H2A 3.5577 no . . C72B H25 2.9522 no . . C72B H68 3.2704 no . . C72B H70 3.2754 no . . C73B H3 2.8487 no . . C73B H13 2.8063 no . . C73B H75 3.2732 no . . C73B H77 3.2754 no . . C74B H13 2.8079 no . . C74B H76 3.2741 no . . C74B H78 3.2754 no . . C75B H13 3.5725 no . . C75B H77 3.2758 no . . C76B H74 3.2752 no . . C76B H78 3.2728 no . . C77B H75 3.2752 no . . C78B H3 2.8095 no . . C78B H13 3.5426 no . . C78B H74 3.2760 no . . C78B H76 3.2722 no . . H2A H33 2.9720 no . . H2A H35 3.5474 no . . H2A H72 3.2020 no . . H2 H3 2.4389 no . . H3 H11 2.6678 no . . H3 H78 2.5986 no . . H7 H8 2.3472 no . . H7 H13 2.8948 no . . H8 H9 2.3445 no . . H9 H10 2.3444 no . . H10 H11 2.3471 no . . H13 H14 2.4903 no . . H13 H74 2.8504 no . . H14 H18 2.5792 no . . H18 H19 2.3359 no . . H18 H48 3.3746 no . . H18 H56A 2.5314 no . . H18 H60B 2.9396 no . . H18 H63A 2.0739 no . . H18 H63B 3.4267 no . . H18 H64A 2.8500 no . . H18 H65B 2.5184 no . . H19 H20 2.3251 no . . H19 H56A 3.4732 no . . H19 H63A 3.0081 no . . H19 H63B 3.3568 no . . H19 H64A 2.9085 no . . H20 H21 2.3178 no . . H21 H22 2.3386 no . . H22 H24 2.4357 no . . H24 H25 2.4902 no . . H25 H29 3.0897 no . . H25 H33 3.5992 no . . H25 H50B 3.5811 no . . H25 H68 3.5284 no . . H25 H72 3.2610 no . . H29 H30 2.3448 no . . H29 H35 3.3406 no . . H29 H46 2.4020 no . . H29 H50B 3.0323 no . . H29 H52A 3.3074 no . . H29 H54A 2.5198 no . . H30 H31 2.3471 no . . H30 H52A 2.7469 no . . H31 H32 2.3457 no . . H32 H33 2.3448 no . . H35 H36 2.4919 no . . H35 H68 2.9268 no . . H36 H40 2.6260 no . . H40 H41 2.3568 no . . H41 H42 2.3144 no . . H42 H43 2.3685 no . . H46 H50B 2.6762 no . . H46 H54A 2.3207 no . . H46 H54B 3.2528 no . . H46 H68 2.3425 no . . H48 H55 3.5913 no . . H48 H60A 2.5042 no . . H48 H60B 2.3874 no . . H48 H61 3.5737 no . . H48 H65A 3.4465 no . . H48 H65B 2.2005 no . . H48 H66B 2.4529 no . . H49 H50A 2.3600 no . . H49 H50B 2.8692 no . . H49 H51A 3.5831 no . . H49 H51B 2.5133 no . . H49 H53A 2.5740 no . . H49 H54A 2.8652 no . . H49 H54B 2.3444 no . . H49 H55 2.4503 no . . H49 H56B 2.3099 no . . H49 H61 2.3611 no . . H49 H62A 3.1826 no . . H49 H62B 2.1178 no . . H50A H51A 2.3857 no . . H50A H51B 2.3722 no . . H50A H56A 3.2163 no . . H50A H56B 2.2030 no . . H50A H62B 2.4479 no . . H50A H63A 3.4629 no . . H50B H51A 2.3727 no . . H50B H51B 2.8784 no . . H50B H52A 2.5604 no . . H50B H54A 2.6075 no . . H50B H68 3.3467 no . . H51A H52A 2.3563 no . . H51A H52B 2.3753 no . . H51B H52A 2.8684 no . . H51B H52B 2.3580 no . . H51B H53A 2.5821 no . . H51B H56B 3.3321 no . . H51B H62B 3.2856 no . . H52A H53A 2.8608 no . . H52A H53B 2.3394 no . . H52A H54A 2.6331 no . . H52A H68 3.5381 no . . H52A H69 2.6014 no . . H52B H53A 2.3381 no . . H52B H53B 2.3742 no . . H53A H54A 2.8746 no . . H53A H54B 2.3486 no . . H53B H54A 2.3506 no . . H53B H54B 2.4006 no . . H54A H68 2.3920 no . . H54A H69 3.3073 no . . H54B H61 3.5289 no . . H55 H56A 2.8821 no . . H55 H56B 2.3906 no . . H55 H57A 2.5132 no . . H55 H57B 3.5875 no . . H55 H59A 3.5946 no . . H55 H59B 2.5262 no . . H55 H60A 2.3884 no . . H55 H60B 2.8814 no . . H56A H57A 2.8843 no . . H56A H57B 2.3784 no . . H56A H58A 2.6133 no . . H56A H60B 2.5437 no . . H56B H57A 2.3762 no . . H56B H57B 2.3953 no . . H57A H58A 2.8786 no . . H57A H58B 2.3597 no . . H57A H59B 2.6448 no . . H57B H58A 2.3586 no . . H57B H58B 2.3987 no . . H58A H59A 2.3565 no . . H58A H59B 2.8783 no . . H58A H60B 2.6218 no . . H58B H59A 2.4005 no . . H58B H59B 2.3577 no . . H59A H60A 2.3966 no . . H59A H60B 2.3731 no . . H59B H60A 2.3715 no . . H59B H60B 2.8829 no . . H61 H62A 2.2604 no . . H61 H62B 2.3872 no . . H61 H66A 2.2578 no . . H61 H66B 2.3913 no . . H62A H63A 2.8792 no . . H62A H63B 2.3640 no . . H62A H64B 2.5993 no . . H62A H66A 2.6520 no . . H62B H63A 2.3647 no . . H62B H63B 2.3956 no . . H63A H64A 2.3697 no . . H63A H64B 2.8800 no . . H63A H65B 2.6070 no . . H63B H64A 2.3912 no . . H63B H64B 2.3687 no . . H64A H65A 2.3914 no . . H64A H65B 2.3659 no . . H64B H65A 2.3658 no . . H64B H65B 2.8790 no . . H64B H66A 2.6218 no . . H65A H66A 2.3587 no . . H65A H66B 2.4001 no . . H65B H66A 2.8784 no . . H65B H66B 2.3583 no . . H68 H69 2.3449 no . . H69 H70 2.3483 no . . H70 H71 2.3476 no . . H71 H72 2.3449 no . . H74 H75 2.3470 no . . H75 H76 2.3444 no . . H76 H77 2.3459 no . . H77 H78 2.3468 no . . Co1 H84 3.0874 no . . Cl1B H13 2.9889 no . . Cl1B H21 3.1273 no . 2_677 Cl1B H65A 3.3468 no . 2_767 Cl1B H66A 3.2399 no . 2_767 Cl1B H77 3.3276 no . 2_667 Cl2B H13 3.5601 no . . Cl2B H20 3.3487 no . 2_677 Cl2B H64B 3.5775 no . 1_455 Cl2B H66A 2.9581 no . 1_455 Cl3B H13 3.0426 no . 2_667 Cl3B H20 2.9916 no . 1_545 Cl4A H54B 3.3863 no . . Cl4A H60A 3.5903 no . . Cl5A H2 3.2257 no . 1_655 Cl5A H31 2.8725 no . 2_776 Cl6A H3 3.2538 no . 1_655 Cl6A H11 3.0211 no . 1_655 Cl6A H25 3.0155 no . 1_645 Cl7B H54B 2.9822 no . . Cl7B H61 3.5384 no . . Cl7B H70 3.4598 no . 2_776 Cl8B H2 3.2847 no . 1_655 Cl8B H25 3.3088 no . 1_645 Cl8B H71 3.1324 no . 1_645 Cl9B H66B 2.9147 no . . Cl9B H78 3.1529 no . 1_655 Cl10 H7 3.2662 no . 1_465 Cl10 H19 3.2405 no . 2_677 Cl10 H22 3.4238 no . . Cl10 H43 3.3338 no . 1_465 Cl10 H57A 3.4993 no . 1_455 Cl10 H57B 3.4727 no . 1_455 Cl11 H10 3.2292 no . 1_565 Cl11 H21 3.2724 no . . Cl11 H22 3.1855 no . . Cl11 H43 3.1771 no . 1_465 Cl11 H60A 3.2838 no . 1_465 Cl12 H14 3.1107 no . 2_677 Cl12 H21 3.2968 no . . Cl13 H64A 2.4004 no . 2_677 Cl13 H64B 3.4461 no . 2_677 Cl13 H65A 2.4070 no . 2_677 Cl13 H65B 2.8403 no . 2_677 Cl13 H74 3.3392 no . 1_465 Cl13 H75 3.4165 no . 1_465 Cl14 H21 2.9005 no . . Cl14 H65A 2.9255 no . 1_465 Cl14 H66B 3.1373 no . 1_465 Cl15 H19 3.3148 no . 2_677 Cl15 H22 3.2395 no . . Cl15 H43 3.1796 no . 1_465 Cl15 H64A 3.5927 no . 2_677 Cl15 H74 3.2717 no . 1_465 Cl15 H75 3.4028 no . 1_465 Cl16 H22 3.5679 no . . Cl16 H42 3.3815 no . 1_465 Cl16 H43 3.2240 no . 1_465 Cl16 H49 3.4222 no . 1_455 Cl16 H53A 3.2509 no . 1_455 Cl17 H32 3.5641 no . 2_676 Cl17 H49 3.3418 no . 1_455 Cl17 H53A 3.3049 no . 1_455 Cl17 H54B 3.0369 no . 1_455 Cl17 H55 3.4263 no . 1_455 Cl17 H61 3.1094 no . 1_455 Cl17 H81 2.6844 no . 1_455 Cl18 H11 3.4738 no . . Cl18 H20 3.5510 no . 2_677 Cl18 H55 3.3000 no . 1_455 Cl18 H57A 3.2595 no . 1_455 Cl18 H59B 3.1057 no . 1_455 Cl18 H61 3.2916 no . 1_455 Cl18 H62A 3.3147 no . 1_455 Cl18 H66A 3.5143 no . 1_455 O1 H32 3.2921 no . 2_676 O1 H40 2.4936 no . 2_766 O1 H41 3.0737 no . 2_766 O1 H84 3.4574 no . . O2 H32 3.5239 no . 2_676 O2 H33 3.4321 no . 2_676 O2 H41 2.9027 no . 2_766 O2 H42 3.2328 no . 1_465 O2 H84 3.4939 no . . O3 H82 2.1215 no . 1_645 O3 H83 2.1452 no . 1_645 N1 H84 2.5733 no . . N2 H84 3.0074 no . . N3 H84 2.4581 no . . C1 H40 3.3240 no . 2_766 C1 H84 3.1762 no . . C2 H36 3.3068 no . 2_766 C2 H81 3.2126 no . 1_455 C3 H51A 2.8845 no . 1_545 C3 H81 3.3087 no . 1_455 C4 H51A 3.2240 no . 1_545 C4 H84 3.3758 no . . C5 H51A 3.2030 no . 1_545 C6A H51A 2.9217 no . 1_545 C7A H50A 3.1165 no . 1_545 C7A H51A 2.8749 no . 1_545 C7A H51B 3.3788 no . 1_545 C8A H50A 2.7741 no . 1_545 C8A H51A 3.5901 no . 1_545 C8A H56A 3.5834 no . 1_545 C8A H56B 3.2121 no . 1_545 C8A H58A 3.3229 no . 2_767 C8A H58B 3.0099 no . 2_767 C9A H24 3.3945 no . 1_545 C9A H50A 3.1056 no . 1_545 C9A H58B 3.1142 no . 2_767 C10A H24 2.9953 no . 1_545 C14 H20 3.2823 no . 2_677 C14 H21 3.3239 no . 2_677 C15 H84 3.4717 no . . C16 H84 3.4892 no . . C17 H9 3.0920 no . 1_565 C17 H76 3.4165 no . 1_565 C18 H9 2.8854 no . 1_565 C18 H76 2.9750 no . 1_565 C19 H9 2.7706 no . 1_565 C19 H21 3.5941 no . 2_677 C19 H57A 3.5189 no . 2_777 C19 H57B 3.4554 no . 2_777 C19 H58B 3.1935 no . 2_777 C19 H76 2.8404 no . 1_565 C20 H9 2.8536 no . 1_565 C20 H14 3.3184 no . 2_677 C20 H58B 3.4114 no . 2_777 C20 H76 3.1577 no . 1_565 C21 H9 3.0458 no . 1_565 C21 H10 3.3823 no . 1_565 C21 H14 3.1070 no . 2_677 C21 H76 3.5607 no . 1_565 C21 H77 3.2300 no . 1_565 C22 H9 3.1643 no . 1_565 C22 H10 3.3783 no . 1_565 C22 H20 3.5614 no . 2_677 C22 H77 3.2194 no . 1_565 C23 H84 3.0336 no . . C24 H10 3.4705 no . 1_565 C24 H77 3.4080 no . 1_565 C25 H42 3.4099 no . 1_465 C26 H84 3.2078 no . . C28A H53B 3.0106 no . 2_776 C29A H53B 3.1480 no . 2_776 C30A H53B 3.1350 no . 2_776 C30A H54A 3.3752 no . 2_776 C31A H53B 2.9829 no . 2_776 C31A H54A 3.3949 no . 2_776 C31A H54B 2.9749 no . 2_776 C32A H41 3.1093 no . 1_465 C32A H53B 2.8289 no . 2_776 C32A H54B 3.3778 no . 2_776 C33A H41 2.9630 no . 1_465 C33A H42 3.3235 no . 1_465 C33A H53B 2.8432 no . 2_776 C35 H30 3.5591 no . 2_776 C35 H40 3.1288 no . 2_766 C35 H52A 3.3079 no . 2_776 C35 H52B 3.2384 no . 2_776 C35 H53B 3.4536 no . 2_776 C35 H69 3.3567 no . 2_776 C36 H40 3.1859 no . 2_766 C39 H52B 3.0339 no . 1_545 C39 H80 2.7463 no . . C40 H35 3.2438 no . 2_766 C40 H52B 3.1508 no . 1_545 C40 H80 2.7072 no . . C41 H2A 3.5117 no . 2_766 C41 H32 3.4094 no . 1_645 C41 H33 3.1361 no . 1_645 C41 H35 3.3553 no . 2_766 C41 H52B 3.0637 no . 1_545 C41 H71 3.5486 no . 1_645 C41 H72 2.9824 no . 1_645 C41 H80 2.7269 no . . C42 H33 3.3510 no . 1_645 C42 H52B 2.9425 no . 1_545 C42 H53A 3.1660 no . 1_545 C42 H72 3.1684 no . 1_645 C42 H80 2.7928 no . . C43 H51B 3.1124 no . 1_545 C43 H52B 2.8666 no . 1_545 C43 H53A 3.4946 no . 1_545 C43 H80 2.8661 no . . C44 H51B 3.4518 no . 1_545 C44 H52B 2.8771 no . 1_545 C44 H80 2.8394 no . . C45 H51A 3.5790 no . 1_545 C45 H82 3.2292 no . 1_645 C45 H83 3.2874 no . 1_645 C51 H3 3.2672 no . 1_565 C51 H7 3.4107 no . 1_565 C51 H74 3.5212 no . 1_565 C52 H35 2.7556 no . 2_776 C53 H35 3.1316 no . 2_776 C54 H31 3.4942 no . 2_776 C54 H70 3.5853 no . 2_776 C56A H8 3.1497 no . 1_565 C57A H8 3.4925 no . 1_565 C57A H19 2.9962 no . 2_777 C58A H8 3.0545 no . 2_767 C58A H19 3.4006 no . 2_777 C58A H57B 3.4585 no . 2_777 C62B H75 3.5416 no . 1_565 C63B H63B 3.3144 no . 2_777 C63B H75 3.3107 no . 1_565 C63B H76 3.2697 no . 1_565 C64B H63B 3.3413 no . 2_777 C64B H75 3.1397 no . 2_767 C67B H53B 3.0273 no . 2_776 C68B H53B 3.0572 no . 2_776 C68B H69 3.2344 no . 2_776 C69B H53B 3.0841 no . 2_776 C69B H54A 3.2124 no . 2_776 C69B H68 3.4426 no . 2_776 C69B H69 3.4174 no . 2_776 C70B H2 3.5796 no . 1_565 C70B H53B 3.0772 no . 2_776 C70B H54A 3.2983 no . 2_776 C70B H54B 3.0833 no . 2_776 C71B H41 3.3946 no . 1_465 C71B H53B 2.9765 no . 2_776 C71B H54B 3.4293 no . 2_776 C72B H41 3.0768 no . 1_465 C72B H42 3.3450 no . 1_465 C72B H53B 2.9412 no . 2_776 C73B H51A 2.8006 no . 1_545 C74B H50A 3.2319 no . 1_545 C74B H51A 2.8730 no . 1_545 C74B H51B 3.2835 no . 1_545 C74B H83 3.2476 no . 1_645 C75B H50A 2.8532 no . 1_545 C75B H51A 3.5488 no . 1_545 C75B H62B 3.4176 no . 1_545 C75B H63B 3.3553 no . 1_545 C75B H64A 3.4591 no . 2_767 C75B H64B 3.2267 no . 2_767 C76B H50A 2.9013 no . 1_545 C76B H63A 3.3662 no . 1_545 C76B H63B 3.5172 no . 1_545 C76B H64B 3.5662 no . 2_767 C77B H24 3.0935 no . 1_545 C77B H50A 3.3511 no . 1_545 C78B H51A 3.4611 no . 1_545 C79B H13 3.0305 no . . C82 H7 3.5083 no . 1_465 C82 H43 3.4858 no . 1_465 C83 H74 2.9612 no . 1_465 C84 H61 3.5826 no . 1_455 H2A C41 3.5117 no . 2_766 H2A H32 3.1753 no . 2_676 H2A H40 3.3891 no . 2_766 H2A H41 2.7369 no . 2_766 H2A H84 3.1899 no . . H2 Cl5A 3.2257 no . 1_455 H2 Cl8B 3.2847 no . 1_455 H2 C70B 3.5796 no . 1_545 H2 H30 3.4054 no . 1_545 H2 H31 3.4338 no . 1_545 H2 H36 3.0460 no . 2_766 H2 H40 3.5047 no . 2_766 H2 H70 3.0993 no . 1_545 H2 H81 3.2740 no . 1_455 H3 Cl6A 3.2538 no . 1_455 H3 C51 3.2672 no . 1_545 H3 H50B 3.2327 no . 1_545 H3 H51A 2.4575 no . 1_545 H3 H52A 3.2712 no . 1_545 H3 H81 3.4437 no . 1_455 H7 Cl10 3.2662 no . 1_645 H7 C51 3.4107 no . 1_545 H7 C82 3.5083 no . 1_645 H7 H50A 3.4535 no . 1_545 H7 H51A 2.9133 no . 1_545 H7 H51B 3.0958 no . 1_545 H7 H82 2.8729 no . 1_645 H8 C56A 3.1497 no . 1_545 H8 C57A 3.4925 no . 1_545 H8 C58A 3.0545 no . 2_767 H8 H50A 2.9240 no . 1_545 H8 H56A 2.9753 no . 1_545 H8 H56B 2.6631 no . 1_545 H8 H57B 2.9009 no . 1_545 H8 H58A 2.6050 no . 2_767 H8 H58B 2.5997 no . 2_767 H9 C17 3.0920 no . 1_545 H9 C18 2.8854 no . 1_545 H9 C19 2.7706 no . 1_545 H9 C20 2.8536 no . 1_545 H9 C21 3.0458 no . 1_545 H9 C22 3.1643 no . 1_545 H9 H18 3.3887 no . 1_545 H9 H19 3.2325 no . 1_545 H9 H20 3.3464 no . 1_545 H9 H24 3.2681 no . 1_545 H9 H50A 3.4330 no . 1_545 H9 H56A 3.3397 no . 1_545 H9 H58B 2.8016 no . 2_767 H10 Cl11 3.2292 no . 1_545 H10 C21 3.3823 no . 1_545 H10 C22 3.3783 no . 1_545 H10 C24 3.4705 no . 1_545 H10 H21 3.4395 no . 1_545 H10 H22 3.4423 no . 1_545 H10 H24 2.5357 no . 1_545 H11 Cl6A 3.0211 no . 1_455 H11 Cl18 3.4738 no . . H13 Cl1B 2.9889 no . . H13 Cl2B 3.5601 no . . H13 Cl3B 3.0426 no . 2_667 H13 C79B 3.0305 no . . H14 Cl12 3.1107 no . 2_677 H14 C20 3.3184 no . 2_677 H14 C21 3.1070 no . 2_677 H14 H20 2.8816 no . 2_677 H14 H21 2.4516 no . 2_677 H18 H9 3.3887 no . 1_565 H18 H76 3.3180 no . 1_565 H19 Cl10 3.2405 no . 2_677 H19 Cl15 3.3148 no . 2_677 H19 C57A 2.9962 no . 2_777 H19 C58A 3.4006 no . 2_777 H19 H9 3.2325 no . 1_565 H19 H57A 2.7236 no . 2_777 H19 H57B 2.5845 no . 2_777 H19 H58B 2.8388 no . 2_777 H19 H62A 3.4246 no . 2_777 H19 H76 3.1233 no . 1_565 H20 Cl2B 3.3487 no . 2_677 H20 Cl3B 2.9916 no . 1_565 H20 Cl18 3.5510 no . 2_677 H20 C14 3.2823 no . 2_677 H20 C22 3.5614 no . 2_677 H20 H9 3.3464 no . 1_565 H20 H14 2.8816 no . 2_677 H20 H57A 3.4145 no . 2_777 H20 H58B 3.2331 no . 2_777 H20 H76 3.5953 no . 1_565 H21 Cl1B 3.1273 no . 2_677 H21 Cl11 3.2724 no . . H21 Cl12 3.2968 no . . H21 Cl14 2.9005 no . . H21 C14 3.3239 no . 2_677 H21 C19 3.5941 no . 2_677 H21 H10 3.4395 no . 1_565 H21 H14 2.4516 no . 2_677 H21 H77 3.4332 no . 1_565 H22 Cl10 3.4238 no . . H22 Cl11 3.1855 no . . H22 Cl15 3.2395 no . . H22 Cl16 3.5679 no . . H22 H10 3.4423 no . 1_565 H22 H77 3.4260 no . 1_565 H24 C9A 3.3945 no . 1_565 H24 C10A 2.9953 no . 1_565 H24 C77B 3.0935 no . 1_565 H24 H9 3.2681 no . 1_565 H24 H10 2.5357 no . 1_565 H24 H77 2.4970 no . 1_565 H25 Cl6A 3.0155 no . 1_465 H25 Cl8B 3.3088 no . 1_465 H25 H42 3.1833 no . 1_465 H30 C35 3.5591 no . 2_776 H30 H2 3.4054 no . 1_565 H30 H35 3.3313 no . 2_776 H30 H54A 3.3849 no . 2_776 H31 Cl5A 2.8725 no . 2_776 H31 C54 3.4942 no . 2_776 H31 H2 3.4338 no . 1_565 H31 H53B 3.5253 no . 2_776 H31 H54A 3.4240 no . 2_776 H31 H54B 2.7982 no . 2_776 H32 Cl17 3.5641 no . 2_676 H32 O1 3.2921 no . 2_676 H32 O2 3.5239 no . 2_676 H32 C41 3.4094 no . 1_465 H32 H2A 3.1753 no . 2_676 H32 H41 2.7116 no . 1_465 H32 H53B 3.3004 no . 2_776 H32 H54B 3.4783 no . 2_776 H33 O2 3.4321 no . 2_676 H33 C41 3.1361 no . 1_465 H33 C42 3.3510 no . 1_465 H33 H33 2.8899 no . 2_676 H33 H41 2.4193 no . 1_465 H33 H41 3.3050 no . 2_766 H33 H42 2.8591 no . 1_465 H33 H53B 3.3216 no . 2_776 H35 C40 3.2438 no . 2_766 H35 C41 3.3553 no . 2_766 H35 C52 2.7556 no . 2_776 H35 C53 3.1316 no . 2_776 H35 H30 3.3313 no . 2_776 H35 H40 3.2596 no . 2_766 H35 H41 3.4068 no . 2_766 H35 H52A 2.4882 no . 2_776 H35 H52B 2.3892 no . 2_776 H35 H53B 2.5774 no . 2_776 H35 H69 3.0658 no . 2_776 H36 C2 3.3068 no . 2_766 H36 H2 3.0460 no . 2_766 H36 H36 3.4395 no . 2_766 H36 H40 3.3571 no . 2_766 H40 O1 2.4936 no . 2_766 H40 C1 3.3240 no . 2_766 H40 C35 3.1288 no . 2_766 H40 C36 3.1859 no . 2_766 H40 H2A 3.3891 no . 2_766 H40 H2 3.5047 no . 2_766 H40 H35 3.2596 no . 2_766 H40 H36 3.3571 no . 2_766 H40 H80 3.2483 no . . H41 O1 3.0737 no . 2_766 H41 O2 2.9027 no . 2_766 H41 C32A 3.1093 no . 1_645 H41 C33A 2.9630 no . 1_645 H41 C71B 3.3946 no . 1_645 H41 C72B 3.0768 no . 1_645 H41 H2A 2.7369 no . 2_766 H41 H32 2.7116 no . 1_645 H41 H33 2.4193 no . 1_645 H41 H33 3.3050 no . 2_766 H41 H35 3.4068 no . 2_766 H41 H71 2.9805 no . 1_645 H41 H72 2.3329 no . 1_645 H41 H80 3.2967 no . . H42 Cl16 3.3815 no . 1_645 H42 O2 3.2328 no . 1_645 H42 C25 3.4099 no . 1_645 H42 C33A 3.3235 no . 1_645 H42 C72B 3.3450 no . 1_645 H42 H25 3.1833 no . 1_645 H42 H33 2.8591 no . 1_645 H42 H52B 3.4707 no . 1_545 H42 H53A 3.0064 no . 1_545 H42 H72 2.7069 no . 1_645 H42 H80 3.3706 no . . H43 Cl10 3.3338 no . 1_645 H43 Cl11 3.1771 no . 1_645 H43 Cl15 3.1796 no . 1_645 H43 Cl16 3.2240 no . 1_645 H43 C82 3.4858 no . 1_645 H43 H51B 2.9061 no . 1_545 H43 H52B 3.3674 no . 1_545 H43 H53A 3.5826 no . 1_545 H43 H80 3.4684 no . . H43 H82 3.3796 no . 1_645 H43 H83 3.4997 no . 1_645 H48 H82 3.5132 no . 1_645 H49 Cl16 3.4222 no . 1_655 H49 Cl17 3.3418 no . 1_655 H50A C7A 3.1165 no . 1_565 H50A C8A 2.7741 no . 1_565 H50A C9A 3.1056 no . 1_565 H50A C74B 3.2319 no . 1_565 H50A C75B 2.8532 no . 1_565 H50A C76B 2.9013 no . 1_565 H50A C77B 3.3511 no . 1_565 H50A H7 3.4535 no . 1_565 H50A H8 2.9240 no . 1_565 H50A H9 3.4330 no . 1_565 H50A H75 3.1523 no . 1_565 H50A H76 3.2010 no . 1_565 H50B H3 3.2327 no . 1_565 H51A C3 2.8845 no . 1_565 H51A C4 3.2240 no . 1_565 H51A C5 3.2030 no . 1_565 H51A C6A 2.9217 no . 1_565 H51A C7A 2.8749 no . 1_565 H51A C8A 3.5901 no . 1_565 H51A C45 3.5790 no . 1_565 H51A C73B 2.8006 no . 1_565 H51A C74B 2.8730 no . 1_565 H51A C75B 3.5488 no . 1_565 H51A C78B 3.4611 no . 1_565 H51A H3 2.4575 no . 1_565 H51A H7 2.9133 no . 1_565 H51A H74 3.0225 no . 1_565 H51B C7A 3.3788 no . 1_565 H51B C43 3.1124 no . 1_565 H51B C44 3.4518 no . 1_565 H51B C74B 3.2835 no . 1_565 H51B H7 3.0958 no . 1_565 H51B H43 2.9061 no . 1_565 H51B H74 3.1524 no . 1_565 H52A C35 3.3079 no . 2_776 H52A H3 3.2712 no . 1_565 H52A H35 2.4882 no . 2_776 H52B C35 3.2384 no . 2_776 H52B C39 3.0339 no . 1_565 H52B C40 3.1508 no . 1_565 H52B C41 3.0637 no . 1_565 H52B C42 2.9425 no . 1_565 H52B C43 2.8666 no . 1_565 H52B C44 2.8771 no . 1_565 H52B H35 2.3892 no . 2_776 H52B H42 3.4707 no . 1_565 H52B H43 3.3674 no . 1_565 H53A Cl16 3.2509 no . 1_655 H53A Cl17 3.3049 no . 1_655 H53A C42 3.1660 no . 1_565 H53A C43 3.4946 no . 1_565 H53A H42 3.0064 no . 1_565 H53A H43 3.5826 no . 1_565 H53B C28A 3.0106 no . 2_776 H53B C29A 3.1480 no . 2_776 H53B C30A 3.1350 no . 2_776 H53B C31A 2.9829 no . 2_776 H53B C32A 2.8289 no . 2_776 H53B C33A 2.8432 no . 2_776 H53B C35 3.4536 no . 2_776 H53B C67B 3.0273 no . 2_776 H53B C68B 3.0572 no . 2_776 H53B C69B 3.0841 no . 2_776 H53B C70B 3.0772 no . 2_776 H53B C71B 2.9765 no . 2_776 H53B C72B 2.9412 no . 2_776 H53B H31 3.5253 no . 2_776 H53B H32 3.3004 no . 2_776 H53B H33 3.3216 no . 2_776 H53B H35 2.5774 no . 2_776 H53B H68 3.5952 no . 2_776 H53B H71 3.4845 no . 2_776 H53B H72 3.4236 no . 2_776 H54A C30A 3.3752 no . 2_776 H54A C31A 3.3949 no . 2_776 H54A C69B 3.2124 no . 2_776 H54A C70B 3.2983 no . 2_776 H54A H30 3.3849 no . 2_776 H54A H31 3.4240 no . 2_776 H54A H69 3.1599 no . 2_776 H54A H70 3.3518 no . 2_776 H54B Cl4A 3.3863 no . . H54B Cl7B 2.9822 no . . H54B Cl17 3.0369 no . 1_655 H54B C31A 2.9749 no . 2_776 H54B C32A 3.3778 no . 2_776 H54B C70B 3.0833 no . 2_776 H54B C71B 3.4293 no . 2_776 H54B H31 2.7982 no . 2_776 H54B H32 3.4783 no . 2_776 H54B H70 2.9900 no . 2_776 H54B H71 3.5307 no . 2_776 H55 Cl17 3.4263 no . 1_655 H55 Cl18 3.3000 no . 1_655 H56A C8A 3.5834 no . 1_565 H56A H8 2.9753 no . 1_565 H56A H9 3.3397 no . 1_565 H56B C8A 3.2121 no . 1_565 H56B H8 2.6631 no . 1_565 H57A Cl10 3.4993 no . 1_655 H57A Cl18 3.2595 no . 1_655 H57A C19 3.5189 no . 2_777 H57A H19 2.7236 no . 2_777 H57A H20 3.4145 no . 2_777 H57B Cl10 3.4727 no . 1_655 H57B C19 3.4554 no . 2_777 H57B C58A 3.4585 no . 2_777 H57B H8 2.9009 no . 1_565 H57B H19 2.5845 no . 2_777 H57B H57B 3.1229 no . 2_777 H57B H58A 2.7179 no . 2_777 H58A C8A 3.3229 no . 2_767 H58A H8 2.6050 no . 2_767 H58A H57B 2.7179 no . 2_777 H58B C8A 3.0099 no . 2_767 H58B C9A 3.1142 no . 2_767 H58B C19 3.1935 no . 2_777 H58B C20 3.4114 no . 2_777 H58B H8 2.5997 no . 2_767 H58B H9 2.8016 no . 2_767 H58B H19 2.8388 no . 2_777 H58B H20 3.2331 no . 2_777 H59B Cl18 3.1057 no . 1_655 H60A Cl4A 3.5903 no . . H60A Cl11 3.2838 no . 1_645 H60A H82 3.5875 no . 1_645 H61 Cl7B 3.5384 no . . H61 Cl17 3.1094 no . 1_655 H61 Cl18 3.2916 no . 1_655 H61 C84 3.5826 no . 1_655 H62A Cl18 3.3147 no . 1_655 H62A H19 3.4246 no . 2_777 H62B C75B 3.4176 no . 1_565 H62B H75 2.9771 no . 1_565 H63A C76B 3.3662 no . 1_565 H63A H75 3.3705 no . 1_565 H63A H76 2.6750 no . 1_565 H63B C63B 3.3144 no . 2_777 H63B C64B 3.3413 no . 2_777 H63B C75B 3.3553 no . 1_565 H63B C76B 3.5172 no . 1_565 H63B H63B 2.5309 no . 2_777 H63B H64A 3.0719 no . 2_777 H63B H64B 3.1200 no . 2_777 H63B H75 2.6612 no . 1_565 H63B H76 2.9848 no . 1_565 H64A Cl13 2.4004 no . 2_677 H64A Cl15 3.5927 no . 2_677 H64A C75B 3.4591 no . 2_767 H64A H63B 3.0719 no . 2_777 H64A H75 2.6540 no . 2_767 H64B Cl2B 3.5775 no . 1_655 H64B Cl13 3.4461 no . 2_677 H64B C75B 3.2267 no . 2_767 H64B C76B 3.5662 no . 2_767 H64B H63B 3.1200 no . 2_777 H64B H75 2.7076 no . 2_767 H64B H76 3.3656 no . 2_767 H65A Cl1B 3.3468 no . 2_767 H65A Cl13 2.4070 no . 2_677 H65A Cl14 2.9255 no . 1_645 H65B Cl13 2.8403 no . 2_677 H66A Cl1B 3.2399 no . 2_767 H66A Cl2B 2.9581 no . 1_655 H66A Cl18 3.5143 no . 1_655 H66B Cl9B 2.9147 no . . H66B Cl14 3.1373 no . 1_645 H68 C69B 3.4426 no . 2_776 H68 H53B 3.5952 no . 2_776 H68 H69 2.7830 no . 2_776 H69 C35 3.3567 no . 2_776 H69 C68B 3.2344 no . 2_776 H69 C69B 3.4174 no . 2_776 H69 H35 3.0658 no . 2_776 H69 H54A 3.1599 no . 2_776 H69 H68 2.7830 no . 2_776 H69 H69 3.1307 no . 2_776 H70 Cl7B 3.4598 no . 2_776 H70 C54 3.5853 no . 2_776 H70 H2 3.0993 no . 1_565 H70 H54A 3.3518 no . 2_776 H70 H54B 2.9900 no . 2_776 H71 Cl8B 3.1324 no . 1_465 H71 C41 3.5486 no . 1_465 H71 H41 2.9805 no . 1_465 H71 H53B 3.4845 no . 2_776 H71 H54B 3.5307 no . 2_776 H72 C41 2.9824 no . 1_465 H72 C42 3.1684 no . 1_465 H72 H41 2.3329 no . 1_465 H72 H42 2.7069 no . 1_465 H72 H53B 3.4236 no . 2_776 H74 Cl13 3.3392 no . 1_645 H74 Cl15 3.2717 no . 1_645 H74 C51 3.5212 no . 1_545 H74 C83 2.9612 no . 1_645 H74 H51A 3.0225 no . 1_545 H74 H51B 3.1524 no . 1_545 H74 H83 2.3310 no . 1_645 H75 Cl13 3.4165 no . 1_645 H75 Cl15 3.4028 no . 1_645 H75 C62B 3.5416 no . 1_545 H75 C63B 3.3107 no . 1_545 H75 C64B 3.1397 no . 2_767 H75 H50A 3.1523 no . 1_545 H75 H62B 2.9771 no . 1_545 H75 H63A 3.3705 no . 1_545 H75 H63B 2.6612 no . 1_545 H75 H64A 2.6540 no . 2_767 H75 H64B 2.7076 no . 2_767 H76 C17 3.4165 no . 1_545 H76 C18 2.9750 no . 1_545 H76 C19 2.8404 no . 1_545 H76 C20 3.1577 no . 1_545 H76 C21 3.5607 no . 1_545 H76 C63B 3.2697 no . 1_545 H76 H18 3.3180 no . 1_545 H76 H19 3.1233 no . 1_545 H76 H20 3.5953 no . 1_545 H76 H50A 3.2010 no . 1_545 H76 H63A 2.6750 no . 1_545 H76 H63B 2.9848 no . 1_545 H76 H64B 3.3656 no . 2_767 H77 Cl1B 3.3276 no . 2_667 H77 C21 3.2300 no . 1_545 H77 C22 3.2194 no . 1_545 H77 C24 3.4080 no . 1_545 H77 H21 3.4332 no . 1_545 H77 H22 3.4260 no . 1_545 H77 H24 2.4970 no . 1_545 H78 Cl9B 3.1529 no . 1_455 H78 H81 3.3931 no . 1_455 H80 C39 2.7463 no . . H80 C40 2.7072 no . . H80 C41 2.7269 no . . H80 C42 2.7928 no . . H80 C43 2.8661 no . . H80 C44 2.8394 no . . H80 H40 3.2483 no . . H80 H41 3.2967 no . . H80 H42 3.3706 no . . H80 H43 3.4684 no . . H81 Cl17 2.6844 no . 1_655 H81 C2 3.2126 no . 1_655 H81 C3 3.3087 no . 1_655 H81 H2 3.2740 no . 1_655 H81 H3 3.4437 no . 1_655 H81 H78 3.3931 no . 1_655 H82 O3 2.1215 no . 1_465 H82 C45 3.2292 no . 1_465 H82 H7 2.8729 no . 1_465 H82 H43 3.3796 no . 1_465 H82 H48 3.5132 no . 1_465 H82 H60A 3.5875 no . 1_465 H83 O3 2.1452 no . 1_465 H83 C45 3.2874 no . 1_465 H83 C74B 3.2476 no . 1_465 H83 H43 3.4997 no . 1_465 H83 H74 2.3310 no . 1_465 H84 Co1 3.0874 no . . H84 O1 3.4574 no . . H84 O2 3.4939 no . . H84 N1 2.5733 no . . H84 N2 3.0074 no . . H84 N3 2.4581 no . . H84 C1 3.1762 no . . H84 C4 3.3758 no . . H84 C15 3.4717 no . . H84 C16 3.4892 no . . H84 C23 3.0336 no . . H84 C26 3.2078 no . . H84 H2A 3.1899 no . . #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag O2 H2A O1 . . . 2.595(4) 0.840 1.764 169.3 no _database_code_depnum_ccdc_archive 'CCDC 908586'