data_General _audit_creation_date 2016-03-12 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'ENTER NAME' _publ_contact_author_email 'ENTER EMAIL ADDRESS' _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M., Polidori, G., and Camalli, M. (1994) J. Appl. Cryst., 27, 435. SIR92 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1999). NUMABS. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data_CoClNpNP #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C70 H110 Cl2 Co2 N4 P4' _chemical_formula_moiety 'C70 H110 Cl2 Co2 N4 P4' _chemical_formula_weight 1320.33 _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 10.4784(5) _cell_length_b 22.1575(10) _cell_length_c 15.6461(7) _cell_angle_alpha 90.0000 _cell_angle_beta 105.074(3) _cell_angle_gamma 90.0000 _cell_volume 3507.6(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 10443 _cell_measurement_theta_min 3.06 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 173 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.250 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1412.00 _exptl_absorpt_coefficient_mu 0.682 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.846 _exptl_absorpt_correction_T_max 0.872 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 173 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 27341 _diffrn_reflns_av_R_equivalents 0.0284 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.966 _diffrn_measured_fraction_theta_full 0.966 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _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 7788 _reflns_number_gt 6883 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0424 _refine_ls_wR_factor_ref 0.1092 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 7788 _refine_ls_number_parameters 370 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0523P)^2^+2.0799P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.540 _refine_diff_density_min -0.540 _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) ; '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) ; 'N' 'N' 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'P' 'P' 0.1023 0.0942 ; 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 0.92011(2) 0.167149(12) 0.844255(16) 0.01848(9) Uani 1.0 4 d . . . Cl1 Cl 1.13209(5) 0.15450(3) 0.92422(3) 0.02842(12) Uani 1.0 4 d . . . P1 P 0.73654(5) 0.14828(2) 0.96154(3) 0.02001(12) Uani 1.0 4 d . . . P2 P 0.90442(5) 0.25948(2) 0.77148(3) 0.02196(12) Uani 1.0 4 d . . . N1 N 0.82105(16) 0.09870(7) 0.78029(10) 0.0191(4) Uani 1.0 4 d . . . N2 N 0.79441(16) 0.20061(7) 0.90867(11) 0.0210(4) Uani 1.0 4 d . . . C1 C 0.81119(19) 0.07475(9) 0.69389(12) 0.0203(4) Uani 1.0 4 d . . . C2 C 0.68528(19) 0.06936(9) 0.63294(13) 0.0228(4) Uani 1.0 4 d . . . C3 C 0.6782(3) 0.04909(10) 0.54747(14) 0.0291(5) Uani 1.0 4 d . . . C4 C 0.7899(3) 0.03505(11) 0.52061(14) 0.0328(5) Uani 1.0 4 d . . . C5 C 0.9126(3) 0.04020(11) 0.58031(14) 0.0305(5) Uani 1.0 4 d . . . C6 C 0.9259(2) 0.05908(9) 0.66739(13) 0.0239(4) Uani 1.0 4 d . . . C7 C 1.0626(2) 0.06087(11) 0.73095(14) 0.0304(5) Uani 1.0 4 d . . . C8 C 1.1304(3) -0.00101(13) 0.74147(18) 0.0431(6) Uani 1.0 4 d . . . C9 C 1.1494(3) 0.10811(13) 0.7032(2) 0.0454(7) Uani 1.0 4 d . . . C10 C 0.55928(19) 0.08516(10) 0.65875(13) 0.0252(5) Uani 1.0 4 d . . . C11 C 0.4984(3) 0.02939(11) 0.69113(15) 0.0340(5) Uani 1.0 4 d . . . C12 C 0.4536(3) 0.11503(11) 0.58415(16) 0.0351(6) Uani 1.0 4 d . . . C13 C 0.79499(18) 0.06149(9) 0.84234(12) 0.0189(4) Uani 1.0 4 d . . . C14 C 0.8057(3) -0.00642(9) 0.83674(14) 0.0260(5) Uani 1.0 4 d . . . C15 C 0.7454(3) -0.02990(10) 0.90898(14) 0.0291(5) Uani 1.0 4 d . . . C16 C 0.7753(3) 0.01994(9) 0.97889(13) 0.0272(5) Uani 1.0 4 d . . . C17 C 0.77195(19) 0.07728(9) 0.92309(13) 0.0217(4) Uani 1.0 4 d . . . C18 C 0.8143(2) 0.14747(10) 1.08146(13) 0.0259(5) Uani 1.0 4 d . . . C19 C 0.7955(3) 0.20531(12) 1.13000(15) 0.0384(6) Uani 1.0 4 d . . . C20 C 0.9616(3) 0.13430(11) 1.09762(15) 0.0320(5) Uani 1.0 4 d . . . C21 C 0.5568(2) 0.15519(10) 0.94833(14) 0.0280(5) Uani 1.0 4 d . . . C22 C 0.4836(3) 0.17177(12) 0.85329(16) 0.0363(6) Uani 1.0 4 d . . . C23 C 0.4972(3) 0.09753(12) 0.97634(18) 0.0402(6) Uani 1.0 4 d . . . C24 C 0.7577(2) 0.26205(9) 0.89645(13) 0.0224(4) Uani 1.0 4 d . . . C25 C 0.6784(3) 0.29194(10) 0.94309(15) 0.0305(5) Uani 1.0 4 d . . . C26 C 0.6412(3) 0.35137(11) 0.92631(16) 0.0358(6) Uani 1.0 4 d . . . C27 C 0.6815(3) 0.38413(11) 0.86317(16) 0.0385(6) Uani 1.0 4 d . . . C28 C 0.7607(3) 0.35628(10) 0.81735(16) 0.0346(6) Uani 1.0 4 d . . . C29 C 0.8005(2) 0.29614(9) 0.83278(13) 0.0257(5) Uani 1.0 4 d . . . C30 C 0.8117(3) 0.26773(10) 0.65448(13) 0.0273(5) Uani 1.0 4 d . . . C31 C 0.8895(3) 0.24075(12) 0.59360(15) 0.0388(6) Uani 1.0 4 d . . . C32 C 0.6789(3) 0.23581(11) 0.63992(16) 0.0334(5) Uani 1.0 4 d . . . C33 C 1.0573(3) 0.30562(10) 0.78631(14) 0.0286(5) Uani 1.0 4 d . . . C34 C 1.1177(3) 0.31778(13) 0.88463(17) 0.0469(7) Uani 1.0 4 d . . . C35 C 1.0447(3) 0.36385(12) 0.73310(18) 0.0435(7) Uani 1.0 4 d . . . H3 H 0.5940 0.0448 0.5066 0.0350 Uiso 1.0 4 calc R . . H4 H 0.7827 0.0220 0.4617 0.0394 Uiso 1.0 4 calc R . . H5 H 0.9896 0.0307 0.5617 0.0366 Uiso 1.0 4 calc R . . H7 H 1.0519 0.0730 0.7903 0.0364 Uiso 1.0 4 calc R . . H8A H 1.1398 -0.0147 0.6839 0.0517 Uiso 1.0 4 calc R . . H8B H 1.0767 -0.0301 0.7641 0.0517 Uiso 1.0 4 calc R . . H8C H 1.2179 0.0022 0.7831 0.0517 Uiso 1.0 4 calc R . . H9A H 1.1585 0.0985 0.6439 0.0545 Uiso 1.0 4 calc R . . H9B H 1.2369 0.1082 0.7453 0.0545 Uiso 1.0 4 calc R . . H9C H 1.1087 0.1480 0.7024 0.0545 Uiso 1.0 4 calc R . . H10 H 0.5831 0.1144 0.7090 0.0302 Uiso 1.0 4 calc R . . H11A H 0.4151 0.0407 0.7043 0.0408 Uiso 1.0 4 calc R . . H11B H 0.5598 0.0136 0.7448 0.0408 Uiso 1.0 4 calc R . . H11C H 0.4813 -0.0017 0.6450 0.0408 Uiso 1.0 4 calc R . . H12A H 0.4292 0.0876 0.5334 0.0421 Uiso 1.0 4 calc R . . H12B H 0.4887 0.1526 0.5663 0.0421 Uiso 1.0 4 calc R . . H12C H 0.3753 0.1240 0.6052 0.0421 Uiso 1.0 4 calc R . . H14A H 0.8992 -0.0191 0.8477 0.0312 Uiso 1.0 4 calc R . . H14B H 0.7560 -0.0213 0.7779 0.0312 Uiso 1.0 4 calc R . . H15A H 0.7868 -0.0685 0.9335 0.0350 Uiso 1.0 4 calc R . . H15B H 0.6489 -0.0360 0.8860 0.0350 Uiso 1.0 4 calc R . . H16A H 0.8632 0.0142 1.0207 0.0326 Uiso 1.0 4 calc R . . H16B H 0.7073 0.0214 1.0125 0.0326 Uiso 1.0 4 calc R . . H18 H 0.7741 0.1136 1.1077 0.0311 Uiso 1.0 4 calc R . . H19A H 0.8374 0.2391 1.1073 0.0461 Uiso 1.0 4 calc R . . H19B H 0.8362 0.2004 1.1935 0.0461 Uiso 1.0 4 calc R . . H19C H 0.7009 0.2135 1.1203 0.0461 Uiso 1.0 4 calc R . . H20A H 0.9736 0.0940 1.0751 0.0384 Uiso 1.0 4 calc R . . H20B H 1.0040 0.1360 1.1613 0.0384 Uiso 1.0 4 calc R . . H20C H 1.0017 0.1645 1.0669 0.0384 Uiso 1.0 4 calc R . . H21 H 0.5426 0.1887 0.9877 0.0336 Uiso 1.0 4 calc R . . H22A H 0.4916 0.1387 0.8135 0.0435 Uiso 1.0 4 calc R . . H22B H 0.5223 0.2085 0.8357 0.0435 Uiso 1.0 4 calc R . . H22C H 0.3901 0.1788 0.8498 0.0435 Uiso 1.0 4 calc R . . H23A H 0.5061 0.0643 0.9369 0.0483 Uiso 1.0 4 calc R . . H23B H 0.4034 0.1042 0.9726 0.0483 Uiso 1.0 4 calc R . . H23C H 0.5440 0.0873 1.0374 0.0483 Uiso 1.0 4 calc R . . H25 H 0.6496 0.2706 0.9874 0.0366 Uiso 1.0 4 calc R . . H26 H 0.5869 0.3700 0.9588 0.0429 Uiso 1.0 4 calc R . . H27 H 0.6552 0.4250 0.8516 0.0462 Uiso 1.0 4 calc R . . H28 H 0.7892 0.3786 0.7739 0.0415 Uiso 1.0 4 calc R . . H30 H 0.7961 0.3116 0.6405 0.0328 Uiso 1.0 4 calc R . . H31A H 0.8390 0.2457 0.5318 0.0466 Uiso 1.0 4 calc R . . H31B H 0.9047 0.1977 0.6068 0.0466 Uiso 1.0 4 calc R . . H31C H 0.9746 0.2615 0.6031 0.0466 Uiso 1.0 4 calc R . . H32A H 0.6936 0.1926 0.6519 0.0401 Uiso 1.0 4 calc R . . H32B H 0.6276 0.2415 0.5785 0.0401 Uiso 1.0 4 calc R . . H32C H 0.6302 0.2528 0.6800 0.0401 Uiso 1.0 4 calc R . . H33 H 1.1223 0.2798 0.7661 0.0344 Uiso 1.0 4 calc R . . H34A H 1.0606 0.3455 0.9066 0.0563 Uiso 1.0 4 calc R . . H34B H 1.2054 0.3360 0.8929 0.0563 Uiso 1.0 4 calc R . . H34C H 1.1260 0.2797 0.9175 0.0563 Uiso 1.0 4 calc R . . H35A H 1.1326 0.3812 0.7392 0.0522 Uiso 1.0 4 calc R . . H35B H 0.9898 0.3926 0.7552 0.0522 Uiso 1.0 4 calc R . . H35C H 1.0035 0.3552 0.6706 0.0522 Uiso 1.0 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 0.01842(14) 0.01928(16) 0.01778(14) 0.00017(9) 0.00479(10) 0.00008(9) Cl1 0.0192(3) 0.0370(3) 0.0262(3) 0.0037(2) 0.00085(18) -0.0001(2) P1 0.0207(3) 0.0234(3) 0.0170(3) -0.00037(19) 0.00693(18) -0.00075(18) P2 0.0260(3) 0.0205(3) 0.0196(3) -0.0000(2) 0.00623(19) 0.00260(18) N1 0.0213(8) 0.0205(9) 0.0166(8) -0.0007(7) 0.0069(6) -0.0007(6) N2 0.0244(8) 0.0191(9) 0.0210(8) 0.0021(7) 0.0086(7) 0.0011(7) C1 0.0243(10) 0.0194(10) 0.0186(9) -0.0013(8) 0.0078(7) -0.0027(7) C2 0.0234(10) 0.0228(11) 0.0224(10) -0.0016(8) 0.0063(8) 0.0003(8) C3 0.0293(11) 0.0346(13) 0.0215(10) -0.0033(9) 0.0031(8) -0.0054(9) C4 0.0373(12) 0.0410(14) 0.0211(10) -0.0015(10) 0.0092(9) -0.0096(9) C5 0.0316(11) 0.0378(13) 0.0262(11) 0.0006(10) 0.0147(9) -0.0065(9) C6 0.0261(10) 0.0240(11) 0.0232(10) -0.0012(8) 0.0094(8) -0.0033(8) C7 0.0213(10) 0.0424(14) 0.0288(11) 0.0004(9) 0.0090(8) -0.0066(10) C8 0.0349(13) 0.0530(17) 0.0418(14) 0.0116(12) 0.0107(11) 0.0024(12) C9 0.0293(12) 0.0511(17) 0.0556(17) -0.0073(12) 0.0110(12) -0.0065(13) C10 0.0205(9) 0.0289(12) 0.0255(10) -0.0004(9) 0.0047(8) -0.0027(8) C11 0.0262(11) 0.0422(15) 0.0339(12) -0.0046(10) 0.0083(9) 0.0043(10) C12 0.0259(11) 0.0409(14) 0.0354(12) 0.0034(10) 0.0026(9) 0.0038(10) C13 0.0166(9) 0.0199(10) 0.0199(9) 0.0004(7) 0.0041(7) 0.0001(7) C14 0.0334(11) 0.0191(11) 0.0273(10) 0.0030(9) 0.0111(9) 0.0012(8) C15 0.0367(12) 0.0220(12) 0.0293(11) -0.0027(9) 0.0095(9) 0.0031(9) C16 0.0358(12) 0.0236(12) 0.0231(10) -0.0017(9) 0.0095(9) 0.0039(8) C17 0.0255(10) 0.0205(11) 0.0199(9) -0.0011(8) 0.0073(8) 0.0025(8) C18 0.0289(11) 0.0306(12) 0.0188(9) -0.0027(9) 0.0071(8) -0.0004(8) C19 0.0404(13) 0.0492(16) 0.0256(11) 0.0027(12) 0.0084(10) -0.0127(10) C20 0.0303(11) 0.0350(13) 0.0268(11) -0.0010(10) 0.0004(9) 0.0004(9) C21 0.0221(10) 0.0379(13) 0.0264(11) -0.0002(9) 0.0104(8) -0.0056(9) C22 0.0241(11) 0.0495(16) 0.0332(12) -0.0003(10) 0.0037(9) -0.0036(11) C23 0.0295(12) 0.0492(16) 0.0464(15) -0.0080(11) 0.0176(11) -0.0002(12) C24 0.0244(10) 0.0211(11) 0.0202(9) 0.0014(8) 0.0032(8) -0.0031(8) C25 0.0356(12) 0.0288(13) 0.0290(11) 0.0042(10) 0.0115(9) -0.0035(9) C26 0.0372(13) 0.0341(14) 0.0371(13) 0.0104(11) 0.0113(10) -0.0076(10) C27 0.0503(15) 0.0231(13) 0.0396(13) 0.0122(11) 0.0071(11) 0.0002(10) C28 0.0468(14) 0.0227(12) 0.0353(12) 0.0078(10) 0.0127(11) 0.0075(9) C29 0.0310(11) 0.0207(11) 0.0252(10) 0.0053(9) 0.0067(8) 0.0010(8) C30 0.0332(11) 0.0249(12) 0.0223(10) 0.0007(9) 0.0045(8) 0.0043(8) C31 0.0416(14) 0.0527(16) 0.0217(11) -0.0035(12) 0.0075(10) -0.0004(10) C32 0.0290(11) 0.0332(13) 0.0337(12) -0.0001(10) 0.0001(9) 0.0046(10) C33 0.0316(11) 0.0266(12) 0.0280(11) -0.0060(9) 0.0081(9) 0.0013(9) C34 0.0518(16) 0.0486(16) 0.0340(13) -0.0196(14) -0.0004(12) -0.0020(12) C35 0.0506(16) 0.0333(15) 0.0468(15) -0.0128(12) 0.0130(12) 0.0093(11) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Co1 Cl1 2.2654(6) yes . . Co1 P2 2.3263(6) yes . . Co1 N1 1.9593(16) yes . . Co1 N2 1.9977(19) yes . . P1 N2 1.6301(18) yes . . P1 C17 1.758(2) yes . . P1 C18 1.841(2) yes . . P1 C21 1.846(3) yes . . P2 C29 1.819(3) yes . . P2 C30 1.8448(19) yes . . P2 C33 1.864(3) yes . . N1 C1 1.431(3) yes . . N1 C13 1.355(3) yes . . N2 C24 1.414(3) yes . . C1 C2 1.418(3) yes . . C1 C6 1.413(4) yes . . C2 C3 1.394(3) yes . . C2 C10 1.519(3) yes . . C3 C4 1.378(4) yes . . C4 C5 1.384(3) yes . . C5 C6 1.397(3) yes . . C6 C7 1.517(3) yes . . C7 C8 1.533(4) yes . . C7 C9 1.522(4) yes . . C10 C11 1.536(4) yes . . C10 C12 1.535(3) yes . . C13 C14 1.513(3) yes . . C13 C17 1.391(3) yes . . C14 C15 1.523(4) yes . . C15 C16 1.528(3) yes . . C16 C17 1.537(3) yes . . C18 C19 1.528(4) yes . . C18 C20 1.526(4) yes . . C21 C22 1.530(3) yes . . C21 C23 1.535(4) yes . . C24 C25 1.406(4) yes . . C24 C29 1.413(4) yes . . C25 C26 1.379(4) yes . . C26 C27 1.378(4) yes . . C27 C28 1.376(4) yes . . C28 C29 1.399(3) yes . . C30 C31 1.527(4) yes . . C30 C32 1.524(4) yes . . C33 C34 1.527(4) yes . . C33 C35 1.523(4) yes . . C3 H3 0.950 no . . C4 H4 0.950 no . . C5 H5 0.950 no . . C7 H7 1.000 no . . C8 H8A 0.980 no . . C8 H8B 0.980 no . . C8 H8C 0.980 no . . C9 H9A 0.980 no . . C9 H9B 0.980 no . . C9 H9C 0.980 no . . C10 H10 1.000 no . . C11 H11A 0.980 no . . C11 H11B 0.980 no . . C11 H11C 0.980 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C14 H14A 0.990 no . . C14 H14B 0.990 no . . C15 H15A 0.990 no . . C15 H15B 0.990 no . . C16 H16A 0.990 no . . C16 H16B 0.990 no . . C18 H18 1.000 no . . C19 H19A 0.980 no . . C19 H19B 0.980 no . . C19 H19C 0.980 no . . C20 H20A 0.980 no . . C20 H20B 0.980 no . . C20 H20C 0.980 no . . C21 H21 1.000 no . . C22 H22A 0.980 no . . C22 H22B 0.980 no . . C22 H22C 0.980 no . . C23 H23A 0.980 no . . C23 H23B 0.980 no . . C23 H23C 0.980 no . . C25 H25 0.950 no . . C26 H26 0.950 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C30 H30 1.000 no . . C31 H31A 0.980 no . . C31 H31B 0.980 no . . C31 H31C 0.980 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . C33 H33 1.000 no . . C34 H34A 0.980 no . . C34 H34B 0.980 no . . C34 H34C 0.980 no . . C35 H35A 0.980 no . . C35 H35B 0.980 no . . C35 H35C 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 Cl1 Co1 P2 108.27(3) yes . . . Cl1 Co1 N1 119.96(5) yes . . . Cl1 Co1 N2 116.60(5) yes . . . P2 Co1 N1 118.04(5) yes . . . P2 Co1 N2 87.05(5) yes . . . N1 Co1 N2 102.34(7) yes . . . N2 P1 C17 108.87(10) yes . . . N2 P1 C18 113.57(10) yes . . . N2 P1 C21 112.79(10) yes . . . C17 P1 C18 105.26(10) yes . . . C17 P1 C21 109.62(10) yes . . . C18 P1 C21 106.43(11) yes . . . Co1 P2 C29 96.34(7) yes . . . Co1 P2 C30 121.65(8) yes . . . Co1 P2 C33 118.19(7) yes . . . C29 P2 C30 104.24(10) yes . . . C29 P2 C33 107.61(10) yes . . . C30 P2 C33 106.44(10) yes . . . Co1 N1 C1 131.93(14) yes . . . Co1 N1 C13 106.49(12) yes . . . C1 N1 C13 118.23(16) yes . . . Co1 N2 P1 111.91(9) yes . . . Co1 N2 C24 118.74(15) yes . . . P1 N2 C24 129.01(16) yes . . . N1 C1 C2 119.52(19) yes . . . N1 C1 C6 120.70(16) yes . . . C2 C1 C6 119.72(18) yes . . . C1 C2 C3 118.7(2) yes . . . C1 C2 C10 121.54(18) yes . . . C3 C2 C10 119.74(17) yes . . . C2 C3 C4 121.83(19) yes . . . C3 C4 C5 119.3(2) yes . . . C4 C5 C6 121.5(3) yes . . . C1 C6 C5 118.90(18) yes . . . C1 C6 C7 122.11(18) yes . . . C5 C6 C7 119.0(2) yes . . . C6 C7 C8 112.27(19) yes . . . C6 C7 C9 111.30(19) yes . . . C8 C7 C9 110.6(2) yes . . . C2 C10 C11 111.53(18) yes . . . C2 C10 C12 113.75(19) yes . . . C11 C10 C12 108.55(17) yes . . . N1 C13 C14 122.13(19) yes . . . N1 C13 C17 127.79(19) yes . . . C14 C13 C17 109.62(18) yes . . . C13 C14 C15 104.19(19) yes . . . C14 C15 C16 103.71(18) yes . . . C15 C16 C17 102.75(17) yes . . . P1 C17 C13 129.62(16) yes . . . P1 C17 C16 121.40(16) yes . . . C13 C17 C16 108.93(18) yes . . . P1 C18 C19 114.73(15) yes . . . P1 C18 C20 109.33(16) yes . . . C19 C18 C20 109.47(18) yes . . . P1 C21 C22 111.57(18) yes . . . P1 C21 C23 112.21(16) yes . . . C22 C21 C23 109.80(18) yes . . . N2 C24 C25 124.0(2) yes . . . N2 C24 C29 119.0(2) yes . . . C25 C24 C29 116.94(19) yes . . . C24 C25 C26 121.8(3) yes . . . C25 C26 C27 121.0(3) yes . . . C26 C27 C28 118.4(3) yes . . . C27 C28 C29 122.1(3) yes . . . P2 C29 C24 118.45(16) yes . . . P2 C29 C28 121.83(19) yes . . . C24 C29 C28 119.7(3) yes . . . P2 C30 C31 110.57(15) yes . . . P2 C30 C32 109.09(16) yes . . . C31 C30 C32 109.84(19) yes . . . P2 C33 C34 109.86(19) yes . . . P2 C33 C35 116.56(16) yes . . . C34 C33 C35 110.8(2) yes . . . C2 C3 H3 119.081 no . . . C4 C3 H3 119.085 no . . . C3 C4 H4 120.344 no . . . C5 C4 H4 120.346 no . . . C4 C5 H5 119.257 no . . . C6 C5 H5 119.258 no . . . C6 C7 H7 107.495 no . . . C8 C7 H7 107.481 no . . . C9 C7 H7 107.497 no . . . C7 C8 H8A 109.474 no . . . C7 C8 H8B 109.472 no . . . C7 C8 H8C 109.486 no . . . H8A C8 H8B 109.464 no . . . H8A C8 H8C 109.461 no . . . H8B C8 H8C 109.471 no . . . C7 C9 H9A 109.484 no . . . C7 C9 H9B 109.466 no . . . C7 C9 H9C 109.464 no . . . H9A C9 H9B 109.475 no . . . H9A C9 H9C 109.468 no . . . H9B C9 H9C 109.470 no . . . C2 C10 H10 107.593 no . . . C11 C10 H10 107.590 no . . . C12 C10 H10 107.588 no . . . C10 C11 H11A 109.462 no . . . C10 C11 H11B 109.466 no . . . C10 C11 H11C 109.477 no . . . H11A C11 H11B 109.472 no . . . H11A C11 H11C 109.479 no . . . H11B C11 H11C 109.472 no . . . C10 C12 H12A 109.470 no . . . C10 C12 H12B 109.471 no . . . C10 C12 H12C 109.463 no . . . H12A C12 H12B 109.482 no . . . H12A C12 H12C 109.469 no . . . H12B C12 H12C 109.472 no . . . C13 C14 H14A 110.919 no . . . C13 C14 H14B 110.911 no . . . C15 C14 H14A 110.919 no . . . C15 C14 H14B 110.920 no . . . H14A C14 H14B 108.936 no . . . C14 C15 H15A 111.014 no . . . C14 C15 H15B 111.015 no . . . C16 C15 H15A 111.023 no . . . C16 C15 H15B 111.020 no . . . H15A C15 H15B 109.004 no . . . C15 C16 H16A 111.218 no . . . C15 C16 H16B 111.218 no . . . C17 C16 H16A 111.212 no . . . C17 C16 H16B 111.220 no . . . H16A C16 H16B 109.136 no . . . P1 C18 H18 107.695 no . . . C19 C18 H18 107.676 no . . . C20 C18 H18 107.699 no . . . C18 C19 H19A 109.474 no . . . C18 C19 H19B 109.467 no . . . C18 C19 H19C 109.485 no . . . H19A C19 H19B 109.463 no . . . H19A C19 H19C 109.467 no . . . H19B C19 H19C 109.472 no . . . C18 C20 H20A 109.469 no . . . C18 C20 H20B 109.472 no . . . C18 C20 H20C 109.477 no . . . H20A C20 H20B 109.469 no . . . H20A C20 H20C 109.473 no . . . H20B C20 H20C 109.468 no . . . P1 C21 H21 107.687 no . . . C22 C21 H21 107.684 no . . . C23 C21 H21 107.687 no . . . C21 C22 H22A 109.480 no . . . C21 C22 H22B 109.467 no . . . C21 C22 H22C 109.471 no . . . H22A C22 H22B 109.479 no . . . H22A C22 H22C 109.473 no . . . H22B C22 H22C 109.457 no . . . C21 C23 H23A 109.474 no . . . C21 C23 H23B 109.470 no . . . C21 C23 H23C 109.468 no . . . H23A C23 H23B 109.473 no . . . H23A C23 H23C 109.473 no . . . H23B C23 H23C 109.469 no . . . C24 C25 H25 119.111 no . . . C26 C25 H25 119.101 no . . . C25 C26 H26 119.486 no . . . C27 C26 H26 119.485 no . . . C26 C27 H27 120.768 no . . . C28 C27 H27 120.792 no . . . C27 C28 H28 118.961 no . . . C29 C28 H28 118.965 no . . . P2 C30 H30 109.103 no . . . C31 C30 H30 109.104 no . . . C32 C30 H30 109.103 no . . . C30 C31 H31A 109.477 no . . . C30 C31 H31B 109.471 no . . . C30 C31 H31C 109.471 no . . . H31A C31 H31B 109.473 no . . . H31A C31 H31C 109.472 no . . . H31B C31 H31C 109.463 no . . . C30 C32 H32A 109.470 no . . . C30 C32 H32B 109.470 no . . . C30 C32 H32C 109.468 no . . . H32A C32 H32B 109.467 no . . . H32A C32 H32C 109.474 no . . . H32B C32 H32C 109.477 no . . . P2 C33 H33 106.313 no . . . C34 C33 H33 106.310 no . . . C35 C33 H33 106.311 no . . . C33 C34 H34A 109.468 no . . . C33 C34 H34B 109.470 no . . . C33 C34 H34C 109.462 no . . . H34A C34 H34B 109.490 no . . . H34A C34 H34C 109.466 no . . . H34B C34 H34C 109.470 no . . . C33 C35 H35A 109.471 no . . . C33 C35 H35B 109.472 no . . . C33 C35 H35C 109.477 no . . . H35A C35 H35B 109.472 no . . . H35A C35 H35C 109.474 no . . . H35B C35 H35C 109.461 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 Cl1 Co1 P2 C29 -112.73(3) no . . . . Cl1 Co1 P2 C30 136.21(3) no . . . . Cl1 Co1 P2 C33 1.15(4) no . . . . Cl1 Co1 N1 C1 -86.59(13) no . . . . Cl1 Co1 N1 C13 71.66(11) no . . . . Cl1 Co1 N2 P1 -83.45(9) no . . . . Cl1 Co1 N2 C24 102.64(10) no . . . . P2 Co1 N1 C1 49.21(15) no . . . . P2 Co1 N1 C13 -152.54(7) no . . . . N1 Co1 P2 C29 106.76(7) no . . . . N1 Co1 P2 C30 -4.30(8) no . . . . N1 Co1 P2 C33 -139.36(7) no . . . . P2 Co1 N2 P1 167.57(8) no . . . . P2 Co1 N2 C24 -6.34(9) no . . . . N2 Co1 P2 C29 4.34(5) no . . . . N2 Co1 P2 C30 -106.72(6) no . . . . N2 Co1 P2 C33 118.22(5) no . . . . N1 Co1 N2 P1 49.49(9) no . . . . N1 Co1 N2 C24 -124.41(10) no . . . . N2 Co1 N1 C1 142.48(13) no . . . . N2 Co1 N1 C13 -59.27(11) no . . . . N2 P1 C17 C13 -24.46(18) no . . . . N2 P1 C17 C16 158.48(12) no . . . . C17 P1 N2 Co1 -14.24(11) no . . . . C17 P1 N2 C24 158.88(12) no . . . . N2 P1 C18 C19 61.39(17) no . . . . N2 P1 C18 C20 -62.01(15) no . . . . C18 P1 N2 Co1 102.67(11) no . . . . C18 P1 N2 C24 -84.21(15) no . . . . N2 P1 C21 C22 40.94(16) no . . . . N2 P1 C21 C23 164.64(11) no . . . . C21 P1 N2 Co1 -136.14(10) no . . . . C21 P1 N2 C24 36.98(16) no . . . . C17 P1 C18 C19 -179.61(14) no . . . . C17 P1 C18 C20 56.99(15) no . . . . C18 P1 C17 C13 -146.54(16) no . . . . C18 P1 C17 C16 36.39(16) no . . . . C17 P1 C21 C22 -80.54(15) no . . . . C17 P1 C21 C23 43.17(16) no . . . . C21 P1 C17 C13 99.35(18) no . . . . C21 P1 C17 C16 -77.71(15) no . . . . C18 P1 C21 C22 166.11(12) no . . . . C18 P1 C21 C23 -70.19(15) no . . . . C21 P1 C18 C19 -63.30(16) no . . . . C21 P1 C18 C20 173.30(12) no . . . . Co1 P2 C29 C24 -2.81(13) no . . . . Co1 P2 C29 C28 178.34(12) no . . . . Co1 P2 C30 C31 -75.12(15) no . . . . Co1 P2 C30 C32 45.78(16) no . . . . Co1 P2 C33 C34 -56.59(15) no . . . . Co1 P2 C33 C35 176.30(10) no . . . . C29 P2 C30 C31 178.00(12) no . . . . C29 P2 C30 C32 -61.10(15) no . . . . C30 P2 C29 C24 122.14(14) no . . . . C30 P2 C29 C28 -56.70(16) no . . . . C29 P2 C33 C34 50.96(15) no . . . . C29 P2 C33 C35 -76.14(16) no . . . . C33 P2 C29 C24 -125.09(13) no . . . . C33 P2 C29 C28 56.06(16) no . . . . C30 P2 C33 C34 162.24(13) no . . . . C30 P2 C33 C35 35.13(18) no . . . . C33 P2 C30 C31 64.40(15) no . . . . C33 P2 C30 C32 -174.70(13) no . . . . Co1 N1 C1 C2 -123.39(16) no . . . . Co1 N1 C1 C6 53.7(3) no . . . . Co1 N1 C13 C14 -138.79(12) no . . . . Co1 N1 C13 C17 32.6(2) no . . . . C1 N1 C13 C14 23.0(3) no . . . . C1 N1 C13 C17 -165.64(16) no . . . . C13 N1 C1 C2 80.4(2) no . . . . C13 N1 C1 C6 -102.6(2) no . . . . Co1 N2 C24 C25 -174.91(11) no . . . . Co1 N2 C24 C29 6.2(2) no . . . . P1 N2 C24 C25 12.4(3) no . . . . P1 N2 C24 C29 -166.56(12) no . . . . N1 C1 C2 C3 176.48(15) no . . . . N1 C1 C2 C10 -3.5(3) no . . . . N1 C1 C6 C5 -175.17(16) no . . . . N1 C1 C6 C7 6.1(3) no . . . . C2 C1 C6 C5 1.9(3) no . . . . C2 C1 C6 C7 -176.84(16) no . . . . C6 C1 C2 C3 -0.6(3) no . . . . C6 C1 C2 C10 179.46(16) no . . . . C1 C2 C3 C4 -0.9(3) no . . . . C1 C2 C10 C11 -93.5(2) no . . . . C1 C2 C10 C12 143.37(18) no . . . . C3 C2 C10 C11 86.6(2) no . . . . C3 C2 C10 C12 -36.6(3) no . . . . C10 C2 C3 C4 179.04(17) no . . . . C2 C3 C4 C5 1.1(4) no . . . . C3 C4 C5 C6 0.3(4) no . . . . C4 C5 C6 C1 -1.7(4) no . . . . C4 C5 C6 C7 177.02(19) no . . . . C1 C6 C7 C8 120.0(2) no . . . . C1 C6 C7 C9 -115.4(2) no . . . . C5 C6 C7 C8 -58.7(3) no . . . . C5 C6 C7 C9 65.9(3) no . . . . N1 C13 C14 C15 -170.36(15) no . . . . N1 C13 C17 P1 14.1(3) no . . . . N1 C13 C17 C16 -168.54(16) no . . . . C14 C13 C17 P1 -173.63(15) no . . . . C14 C13 C17 C16 3.7(2) no . . . . C17 C13 C14 C15 16.86(19) no . . . . C13 C14 C15 C16 -30.25(18) no . . . . C14 C15 C16 C17 32.0(2) no . . . . C15 C16 C17 P1 154.97(15) no . . . . C15 C16 C17 C13 -22.6(2) no . . . . N2 C24 C25 C26 -177.48(16) no . . . . N2 C24 C29 P2 -1.5(3) no . . . . N2 C24 C29 C28 177.42(14) no . . . . C25 C24 C29 P2 179.53(15) no . . . . C25 C24 C29 C28 -1.6(3) no . . . . C29 C24 C25 C26 1.5(3) no . . . . C24 C25 C26 C27 -0.5(4) no . . . . C25 C26 C27 C28 -0.4(4) no . . . . C26 C27 C28 C29 0.2(4) no . . . . C27 C28 C29 P2 179.63(18) no . . . . C27 C28 C29 C24 0.8(3) 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 C7 3.506(3) no . . Co1 C17 2.982(3) no . . Cl1 C7 3.582(3) no . . P1 N1 3.3674(18) no . . P1 C25 3.240(3) no . . N1 C7 2.953(3) no . . N1 C10 2.918(3) no . . N2 C13 3.253(3) no . . N2 C19 3.462(3) no . . N2 C20 3.358(3) no . . N2 C22 3.209(3) no . . C1 C4 2.803(3) no . . C1 C9 3.586(4) no . . C1 C11 3.418(4) no . . C1 C14 2.881(3) no . . C2 C5 2.791(4) no . . C2 C13 3.182(3) no . . C2 C14 3.534(3) no . . C3 C6 2.788(3) no . . C3 C11 3.316(4) no . . C3 C12 2.950(4) no . . C5 C8 3.067(4) no . . C5 C9 3.104(4) no . . C6 C13 3.366(3) no . . C6 C14 3.528(4) no . . C10 C13 3.307(3) no . . C11 C13 3.455(3) no . . C11 C14 3.518(3) no . . C12 C32 3.525(4) no . . C16 C18 3.223(3) no . . C16 C20 3.435(3) no . . C16 C23 3.374(4) no . . C17 C20 3.190(3) no . . C17 C23 3.230(4) no . . C18 C23 3.482(3) no . . C19 C21 3.445(3) no . . C19 C25 3.446(4) no . . C21 C24 3.404(4) no . . C21 C25 3.296(4) no . . C22 C24 3.420(4) no . . C22 C25 3.426(4) no . . C24 C27 2.830(4) no . . C25 C28 2.744(4) no . . C26 C29 2.775(4) no . . C28 C30 3.367(4) no . . C28 C33 3.456(4) no . . C28 C35 3.559(5) no . . C29 C32 3.243(3) no . . C29 C34 3.245(4) no . . C30 C35 3.232(4) no . . C31 C33 3.390(3) no . . Co1 H7 2.7538 no . . Co1 H9C 3.3605 no . . Co1 H20C 3.3640 no . . Co1 H32A 3.3604 no . . Co1 H34C 3.3014 no . . Cl1 H7 2.7290 no . . Cl1 H9B 3.4191 no . . Cl1 H9C 3.4180 no . . Cl1 H20A 3.4887 no . . Cl1 H20C 2.9120 no . . Cl1 H34C 2.7762 no . . P1 H16A 3.2878 no . . P1 H16B 2.9601 no . . P1 H19A 3.0195 no . . P1 H19C 2.9797 no . . P1 H20A 2.9116 no . . P1 H20C 2.8609 no . . P1 H22A 2.9839 no . . P1 H22B 2.8982 no . . P1 H23A 2.9932 no . . P1 H23C 2.9241 no . . P1 H25 2.9209 no . . P2 H28 2.9069 no . . P2 H31B 2.9180 no . . P2 H31C 2.9135 no . . P2 H32A 2.9028 no . . P2 H32C 2.8611 no . . P2 H34A 2.9968 no . . P2 H34C 2.8372 no . . P2 H35B 3.1120 no . . P2 H35C 2.9872 no . . N1 H7 2.4504 no . . N1 H10 2.4767 no . . N1 H11B 3.2511 no . . N1 H14A 2.8542 no . . N1 H14B 2.7435 no . . N1 H32A 2.9582 no . . N2 H19A 3.1408 no . . N2 H20C 2.9481 no . . N2 H21 3.2032 no . . N2 H22A 3.4219 no . . N2 H22B 2.7877 no . . N2 H25 2.6825 no . . C1 H3 3.2767 no . . C1 H5 3.2770 no . . C1 H7 2.5804 no . . C1 H8B 3.5710 no . . C1 H9C 3.4865 no . . C1 H10 2.6144 no . . C1 H11B 3.2406 no . . C1 H14A 3.1327 no . . C1 H14B 2.6435 no . . C1 H31B 3.3065 no . . C1 H32A 2.8892 no . . C2 H4 3.2776 no . . C2 H11A 3.3634 no . . C2 H11B 2.7414 no . . C2 H11C 2.6997 no . . C2 H12A 2.7594 no . . C2 H12B 2.7600 no . . C2 H12C 3.3865 no . . C2 H14B 2.9757 no . . C2 H32A 2.7457 no . . C3 H5 3.2383 no . . C3 H10 3.2846 no . . C3 H11C 3.0793 no . . C3 H12A 2.6984 no . . C3 H12B 3.0976 no . . C3 H32A 3.5597 no . . C5 H3 3.2380 no . . C5 H7 3.3097 no . . C5 H8A 2.7871 no . . C5 H8B 3.3287 no . . C5 H9A 2.8221 no . . C5 H9C 3.3964 no . . C5 H31B 3.5181 no . . C6 H4 3.2819 no . . C6 H8A 2.7322 no . . C6 H8B 2.7288 no . . C6 H8C 3.3686 no . . C6 H9A 2.7029 no . . C6 H9B 3.3503 no . . C6 H9C 2.7031 no . . C6 H14A 3.3839 no . . C6 H14B 3.3061 no . . C6 H31B 3.2052 no . . C7 H5 2.6446 no . . C7 H14A 3.3222 no . . C8 H5 2.9025 no . . C8 H9A 2.7414 no . . C8 H9B 2.6595 no . . C8 H9C 3.3547 no . . C8 H14A 3.2995 no . . C9 H5 2.9530 no . . C9 H8A 2.7375 no . . C9 H8B 3.3532 no . . C9 H8C 2.6682 no . . C9 H31B 3.2829 no . . C10 H3 2.6546 no . . C10 H14B 3.3604 no . . C10 H22A 2.9431 no . . C10 H32A 2.7816 no . . C11 H3 3.3107 no . . C11 H12A 2.7113 no . . C11 H12B 3.3432 no . . C11 H12C 2.6380 no . . C11 H14B 2.9135 no . . C11 H15B 3.3737 no . . C11 H22A 3.0986 no . . C12 H3 2.6427 no . . C12 H11A 2.6088 no . . C12 H11B 3.3395 no . . C12 H11C 2.7445 no . . C12 H22A 3.5447 no . . C12 H32A 3.0027 no . . C12 H32B 3.3578 no . . C13 H7 3.0191 no . . C13 H10 2.8714 no . . C13 H11B 2.7522 no . . C13 H15A 3.2252 no . . C13 H15B 2.8319 no . . C13 H16A 2.8916 no . . C13 H16B 3.1617 no . . C13 H22A 3.5332 no . . C14 H7 3.3541 no . . C14 H8B 3.3623 no . . C14 H11B 2.6419 no . . C14 H16A 2.8204 no . . C14 H16B 3.2377 no . . C15 H11B 2.9517 no . . C15 H23A 3.3774 no . . C16 H14A 2.8339 no . . C16 H14B 3.2313 no . . C16 H18 2.8946 no . . C16 H20A 2.7657 no . . C16 H23A 2.8966 no . . C16 H23C 3.1764 no . . C17 H10 3.5158 no . . C17 H11B 3.3901 no . . C17 H14A 2.9232 no . . C17 H14B 3.1256 no . . C17 H15A 3.2357 no . . C17 H15B 2.8126 no . . C17 H18 2.9927 no . . C17 H20A 2.7648 no . . C17 H20C 3.4309 no . . C17 H22A 3.2858 no . . C17 H23A 2.8646 no . . C17 H23C 3.3427 no . . C18 H16A 3.1850 no . . C18 H16B 3.0977 no . . C18 H21 2.9856 no . . C18 H23C 3.0427 no . . C18 H25 3.3567 no . . C19 H20A 3.3371 no . . C19 H20B 2.6110 no . . C19 H20C 2.7527 no . . C19 H21 3.0074 no . . C19 H25 2.7634 no . . C20 H16A 2.9917 no . . C20 H19A 2.6855 no . . C20 H19B 2.6741 no . . C20 H19C 3.3422 no . . C21 H16B 3.3851 no . . C21 H18 3.0492 no . . C21 H19C 3.0121 no . . C21 H25 2.7476 no . . C22 H10 3.0030 no . . C22 H23A 2.6980 no . . C22 H23B 2.6919 no . . C22 H23C 3.3545 no . . C22 H25 3.2130 no . . C23 H16B 2.7137 no . . C23 H18 3.1091 no . . C23 H22A 2.6922 no . . C23 H22B 3.3557 no . . C23 H22C 2.6953 no . . C24 H19A 3.2264 no . . C24 H21 3.3824 no . . C24 H22B 2.6789 no . . C24 H26 3.2840 no . . C24 H28 3.2841 no . . C24 H32C 3.3082 no . . C25 H19A 2.9196 no . . C25 H19C 3.2287 no . . C25 H21 2.8752 no . . C25 H22B 2.7362 no . . C25 H27 3.2589 no . . C26 H22B 3.5586 no . . C26 H28 3.2220 no . . C27 H25 3.2484 no . . C28 H26 3.2249 no . . C28 H30 3.0511 no . . C28 H32C 3.1970 no . . C28 H34A 3.0990 no . . C28 H35B 2.9276 no . . C29 H22B 3.5131 no . . C29 H25 3.2651 no . . C29 H27 3.2845 no . . C29 H30 3.0161 no . . C29 H32A 3.5884 no . . C29 H32C 2.7576 no . . C29 H34A 2.8843 no . . C29 H34C 3.3415 no . . C29 H35B 3.3505 no . . C30 H28 3.1319 no . . C30 H33 3.2798 no . . C30 H35B 3.4776 no . . C30 H35C 2.7564 no . . C31 H9C 3.2196 no . . C31 H32A 2.6755 no . . C31 H32B 2.6921 no . . C31 H32C 3.3442 no . . C31 H33 3.2502 no . . C31 H35C 2.9261 no . . C32 H10 3.1586 no . . C32 H12B 2.7397 no . . C32 H31A 2.6833 no . . C32 H31B 2.6860 no . . C32 H31C 3.3437 no . . C33 H28 3.2039 no . . C33 H30 3.0769 no . . C33 H31C 2.9375 no . . C34 H35A 2.7128 no . . C34 H35B 2.6895 no . . C34 H35C 3.3545 no . . C35 H28 2.9278 no . . C35 H30 2.8746 no . . C35 H31C 3.0064 no . . C35 H34A 2.7073 no . . C35 H34B 2.6972 no . . C35 H34C 3.3535 no . . H3 H4 2.3199 no . . H3 H10 3.5510 no . . H3 H11C 2.9103 no . . H3 H12A 2.1044 no . . H3 H12B 2.8857 no . . H3 H12C 3.5412 no . . H4 H5 2.3280 no . . H5 H7 3.5891 no . . H5 H8A 2.3624 no . . H5 H8B 3.3429 no . . H5 H9A 2.4213 no . . H5 H9C 3.4257 no . . H7 H8A 2.8620 no . . H7 H8B 2.3456 no . . H7 H8C 2.3657 no . . H7 H9A 2.8539 no . . H7 H9B 2.3604 no . . H7 H9C 2.3314 no . . H7 H14A 2.8768 no . . H8A H9A 2.6058 no . . H8A H9B 2.9787 no . . H8B H9B 3.5429 no . . H8B H14A 2.5486 no . . H8B H14B 3.4278 no . . H8C H9A 2.9969 no . . H8C H9B 2.4432 no . . H8C H9C 3.5478 no . . H9A H31B 3.3818 no . . H9C H31B 2.5214 no . . H9C H31C 3.0954 no . . H9C H33 3.0783 no . . H10 H11A 2.3890 no . . H10 H11B 2.3314 no . . H10 H11C 2.8642 no . . H10 H12A 2.8641 no . . H10 H12B 2.3528 no . . H10 H12C 2.3638 no . . H10 H14B 3.5320 no . . H10 H22A 2.1662 no . . H10 H22B 3.0553 no . . H10 H32A 2.3827 no . . H10 H32B 3.5803 no . . H10 H32C 3.1565 no . . H11A H12A 2.9092 no . . H11A H12B 3.5037 no . . H11A H12C 2.3764 no . . H11A H22A 2.7495 no . . H11A H23A 3.5531 no . . H11B H12C 3.5059 no . . H11B H14A 3.5761 no . . H11B H14B 2.1309 no . . H11B H15B 2.4265 no . . H11B H22A 3.1217 no . . H11B H23A 3.3913 no . . H11C H12A 2.6006 no . . H11C H12C 3.0016 no . . H11C H14B 3.1120 no . . H12B H32A 2.3864 no . . H12B H32B 2.4278 no . . H12B H32C 2.9862 no . . H12C H22A 3.1858 no . . H12C H32A 3.5642 no . . H14A H15A 2.2828 no . . H14A H15B 2.8622 no . . H14A H16A 2.9224 no . . H14B H15A 2.5925 no . . H14B H15B 2.2835 no . . H15A H16A 2.2996 no . . H15A H16B 2.5926 no . . H15B H16A 2.8740 no . . H15B H16B 2.2981 no . . H15B H23A 2.9047 no . . H16A H18 2.8700 no . . H16A H20A 2.1628 no . . H16A H20B 3.5514 no . . H16B H18 2.5175 no . . H16B H20A 3.1482 no . . H16B H23A 2.3345 no . . H16B H23B 3.5859 no . . H16B H23C 2.3571 no . . H18 H19A 2.8601 no . . H18 H19B 2.3402 no . . H18 H19C 2.3678 no . . H18 H20A 2.3176 no . . H18 H20B 2.3886 no . . H18 H20C 2.8572 no . . H18 H21 3.1314 no . . H18 H23A 3.5090 no . . H18 H23C 2.4460 no . . H19A H20B 2.8660 no . . H19A H20C 2.5827 no . . H19A H21 3.3597 no . . H19A H25 2.4418 no . . H19B H20A 3.5290 no . . H19B H20B 2.4184 no . . H19B H20C 3.0595 no . . H19C H20B 3.5199 no . . H19C H21 2.3591 no . . H19C H23C 3.3310 no . . H19C H25 2.3739 no . . H21 H22A 2.8614 no . . H21 H22B 2.3740 no . . H21 H22C 2.3377 no . . H21 H23A 2.8656 no . . H21 H23B 2.3459 no . . H21 H23C 2.3754 no . . H21 H25 2.1351 no . . H22A H23A 2.5131 no . . H22A H23B 2.9712 no . . H22A H23C 3.5869 no . . H22B H23A 3.5902 no . . H22B H23B 3.5871 no . . H22B H25 2.7674 no . . H22B H32C 3.0998 no . . H22C H23A 2.9848 no . . H22C H23B 2.5099 no . . H22C H23C 3.5863 no . . H25 H26 2.3087 no . . H26 H27 2.3314 no . . H27 H28 2.3218 no . . H28 H30 2.5774 no . . H28 H32C 3.3812 no . . H28 H34A 3.1420 no . . H28 H35B 2.2181 no . . H28 H35C 3.1328 no . . H30 H31A 2.3715 no . . H30 H31B 2.8724 no . . H30 H31C 2.3744 no . . H30 H32A 2.8698 no . . H30 H32B 2.3614 no . . H30 H32C 2.3788 no . . H30 H33 3.5418 no . . H30 H35B 2.9445 no . . H30 H35C 2.3126 no . . H31A H32A 2.9545 no . . H31A H32B 2.5084 no . . H31A H32C 3.5810 no . . H31A H35C 3.4099 no . . H31B H32A 2.4934 no . . H31B H32B 2.9834 no . . H31B H32C 3.5750 no . . H31B H33 3.4304 no . . H31C H32A 3.5713 no . . H31C H32B 3.5825 no . . H31C H33 2.6481 no . . H31C H35A 3.5325 no . . H31C H35C 2.3125 no . . H33 H34A 2.8463 no . . H33 H34B 2.3100 no . . H33 H34C 2.3581 no . . H33 H35A 2.2930 no . . H33 H35B 2.8416 no . . H33 H35C 2.3673 no . . H34A H35A 3.0138 no . . H34A H35B 2.5177 no . . H34A H35C 3.5912 no . . H34B H35A 2.5318 no . . H34B H35B 2.9639 no . . H34B H35C 3.5951 no . . H34C H35A 3.5976 no . . H34C H35B 3.5854 no . . Cl1 H15A 2.8851 no . 3_757 Cl1 H22C 3.2541 no . 1_655 Cl1 H23B 2.9630 no . 1_655 Cl1 H30 3.4561 no . 4_555 Cl1 H31A 3.2446 no . 4_555 Cl1 H32B 3.3457 no . 4_555 C1 H27 3.4308 no . 2_646 C2 H27 3.5880 no . 2_646 C3 H3 3.4532 no . 3_656 C3 H11C 3.2163 no . 3_656 C3 H12A 3.3614 no . 3_656 C3 H27 3.4161 no . 2_646 C3 H34A 3.2279 no . 4_454 C3 H34B 3.5750 no . 4_454 C4 H5 3.2660 no . 3_756 C4 H8A 3.4941 no . 3_756 C4 H11C 3.3918 no . 3_656 C4 H12A 3.5159 no . 3_656 C4 H27 3.1112 no . 2_646 C4 H34B 3.4683 no . 4_454 C5 H5 3.1042 no . 3_756 C5 H26 3.5658 no . 4_554 C5 H27 2.9245 no . 2_646 C6 H27 3.0833 no . 2_646 C8 H4 3.5581 no . 3_756 C8 H11A 3.3157 no . 1_655 C8 H18 3.4004 no . 3_757 C8 H27 3.3908 no . 2_646 C8 H35A 3.5605 no . 2_746 C9 H11A 3.1552 no . 1_655 C9 H12C 3.1564 no . 1_655 C9 H22C 3.3269 no . 1_655 C11 H3 3.4141 no . 3_656 C11 H4 3.4675 no . 3_656 C11 H9B 3.5335 no . 1_455 C11 H35B 3.1386 no . 2_646 C12 H9A 3.4743 no . 1_455 C12 H19A 3.5054 no . 4_454 C12 H34A 3.3704 no . 4_454 C14 H20A 3.0588 no . 3_757 C14 H20B 3.4908 no . 3_757 C14 H27 3.4327 no . 2_646 C14 H28 3.0950 no . 2_646 C15 H20A 3.2204 no . 3_757 C15 H23B 3.1749 no . 3_657 C15 H23C 3.5831 no . 3_657 C15 H28 3.4477 no . 2_646 C15 H30 3.5986 no . 2_646 C15 H35B 3.5112 no . 2_646 C16 H23B 3.5199 no . 3_657 C18 H8B 3.5317 no . 3_757 C18 H35A 3.5445 no . 4_455 C19 H31C 3.3599 no . 4_455 C19 H32C 3.5146 no . 4_555 C19 H33 3.1546 no . 4_455 C19 H35A 3.3206 no . 4_455 C19 H35C 3.5455 no . 4_455 C20 H8B 3.2595 no . 3_757 C20 H14A 2.9541 no . 3_757 C20 H15A 3.1601 no . 3_757 C20 H30 3.5988 no . 4_555 C20 H32B 3.3099 no . 4_555 C20 H32C 3.1404 no . 4_555 C21 H31C 3.3316 no . 4_455 C22 H9B 3.0415 no . 1_455 C23 H15B 3.2493 no . 3_657 C23 H16B 3.4290 no . 3_657 C23 H35C 3.1986 no . 4_455 C25 H12B 3.5407 no . 4_555 C25 H12C 3.3824 no . 4_555 C26 H9A 3.5403 no . 4_455 C26 H12A 3.3339 no . 4_555 C26 H12C 3.2523 no . 4_555 C27 H8B 3.4781 no . 2_656 C27 H12A 3.2598 no . 4_555 C27 H14B 3.2304 no . 2_656 C27 H20B 3.2529 no . 4_454 C28 H14B 3.0768 no . 2_656 C28 H20B 3.1319 no . 4_454 C30 H20C 3.5171 no . 4_454 C31 H19C 3.3380 no . 4_554 C31 H21 3.0245 no . 4_554 C31 H25 3.5515 no . 4_554 C31 H34C 3.3860 no . 4_454 C32 H19A 3.5251 no . 4_454 C32 H20B 3.4432 no . 4_454 C32 H20C 2.9213 no . 4_454 C32 H34C 3.3962 no . 4_454 C33 H19B 3.5874 no . 4_554 C33 H19C 3.3497 no . 4_554 C34 H12B 3.5124 no . 4_555 C34 H31A 3.1432 no . 4_555 C34 H32B 3.2826 no . 4_555 C35 H11B 3.5387 no . 2_656 C35 H11C 3.5867 no . 2_656 C35 H15B 3.2473 no . 2_656 C35 H18 3.5113 no . 4_554 C35 H19B 3.5672 no . 4_554 C35 H19C 3.1987 no . 4_554 C35 H23C 3.2464 no . 4_554 H3 C3 3.4532 no . 3_656 H3 C11 3.4141 no . 3_656 H3 H3 2.7674 no . 3_656 H3 H11C 2.4876 no . 3_656 H3 H12A 2.9971 no . 3_656 H3 H34A 2.8622 no . 4_454 H3 H34B 3.5479 no . 4_454 H4 C8 3.5581 no . 3_756 H4 C11 3.4675 no . 3_656 H4 H5 2.7648 no . 3_756 H4 H8A 2.6149 no . 3_756 H4 H9A 3.2816 no . 3_756 H4 H11A 3.1893 no . 3_656 H4 H11C 2.8705 no . 3_656 H4 H12A 3.3047 no . 3_656 H4 H27 3.5479 no . 2_646 H4 H34B 3.3575 no . 4_454 H5 C4 3.2660 no . 3_756 H5 C5 3.1042 no . 3_756 H5 H4 2.7648 no . 3_756 H5 H5 2.4165 no . 3_756 H5 H26 3.0539 no . 4_554 H5 H27 3.2713 no . 2_646 H7 H16A 3.4490 no . 3_757 H8A C4 3.4941 no . 3_756 H8A H4 2.6149 no . 3_756 H8A H11A 3.0742 no . 1_655 H8A H27 3.2799 no . 2_646 H8A H35A 3.3099 no . 2_746 H8B C18 3.5317 no . 3_757 H8B C20 3.2595 no . 3_757 H8B C27 3.4781 no . 2_646 H8B H16A 3.2790 no . 3_757 H8B H18 2.8737 no . 3_757 H8B H20A 3.0493 no . 3_757 H8B H20B 2.8461 no . 3_757 H8B H27 2.8081 no . 2_646 H8C H11A 2.8001 no . 1_655 H8C H16A 3.4105 no . 3_757 H8C H16B 3.1319 no . 3_757 H8C H18 3.0711 no . 3_757 H8C H35A 3.1697 no . 2_746 H9A C12 3.4743 no . 1_655 H9A C26 3.5403 no . 4_554 H9A H4 3.2816 no . 3_756 H9A H11A 2.9056 no . 1_655 H9A H12C 2.5614 no . 1_655 H9A H26 2.8819 no . 4_554 H9B C11 3.5335 no . 1_655 H9B C22 3.0415 no . 1_655 H9B H11A 2.6002 no . 1_655 H9B H12C 2.9473 no . 1_655 H9B H22A 2.6905 no . 1_655 H9B H22C 2.5160 no . 1_655 H9B H23B 3.5314 no . 1_655 H9C H12C 3.5511 no . 1_655 H9C H19C 3.5566 no . 4_554 H9C H22C 3.3076 no . 1_655 H11A C8 3.3157 no . 1_455 H11A C9 3.1552 no . 1_455 H11A H4 3.1893 no . 3_656 H11A H8A 3.0742 no . 1_455 H11A H8C 2.8001 no . 1_455 H11A H9A 2.9056 no . 1_455 H11A H9B 2.6002 no . 1_455 H11A H35B 3.4397 no . 2_646 H11B C35 3.5387 no . 2_646 H11B H28 3.4315 no . 2_646 H11B H35B 2.7303 no . 2_646 H11C C3 3.2163 no . 3_656 H11C C4 3.3918 no . 3_656 H11C C35 3.5867 no . 2_646 H11C H3 2.4876 no . 3_656 H11C H4 2.8705 no . 3_656 H11C H28 3.5841 no . 2_646 H11C H34A 3.4831 no . 2_646 H11C H35A 3.5450 no . 2_646 H11C H35B 2.7878 no . 2_646 H12A C3 3.3614 no . 3_656 H12A C4 3.5159 no . 3_656 H12A C26 3.3339 no . 4_454 H12A C27 3.2598 no . 4_454 H12A H3 2.9971 no . 3_656 H12A H4 3.3047 no . 3_656 H12A H26 3.5960 no . 4_454 H12A H27 3.4878 no . 4_454 H12A H34A 3.0736 no . 4_454 H12B C25 3.5407 no . 4_454 H12B C34 3.5124 no . 4_454 H12B H19A 3.0348 no . 4_454 H12B H34A 2.7910 no . 4_454 H12B H34C 3.3885 no . 4_454 H12C C9 3.1564 no . 1_455 H12C C25 3.3824 no . 4_454 H12C C26 3.2523 no . 4_454 H12C H9A 2.5614 no . 1_455 H12C H9B 2.9473 no . 1_455 H12C H9C 3.5511 no . 1_455 H12C H19A 3.0614 no . 4_454 H12C H25 3.4902 no . 4_454 H12C H26 3.2853 no . 4_454 H14A C20 2.9541 no . 3_757 H14A H16A 2.7894 no . 3_757 H14A H20A 2.2697 no . 3_757 H14A H20B 2.7986 no . 3_757 H14A H20C 3.5376 no . 3_757 H14A H27 3.2648 no . 2_646 H14A H28 3.2713 no . 2_646 H14B C27 3.2304 no . 2_646 H14B C28 3.0768 no . 2_646 H14B H20A 3.5387 no . 3_757 H14B H20B 3.5267 no . 3_757 H14B H27 2.7126 no . 2_646 H14B H28 2.3653 no . 2_646 H14B H35B 3.1375 no . 2_646 H15A Cl1 2.8851 no . 3_757 H15A C20 3.1601 no . 3_757 H15A H20A 2.6119 no . 3_757 H15A H20B 3.3067 no . 3_757 H15A H20C 3.0723 no . 3_757 H15A H23B 2.8773 no . 3_657 H15A H28 3.3458 no . 2_646 H15A H30 2.9384 no . 2_646 H15A H35C 3.4910 no . 2_646 H15B C23 3.2493 no . 3_657 H15B C35 3.2473 no . 2_646 H15B H23B 2.8484 no . 3_657 H15B H23C 2.8418 no . 3_657 H15B H28 3.3315 no . 2_646 H15B H30 3.4687 no . 2_646 H15B H35A 3.5917 no . 2_646 H15B H35B 2.7974 no . 2_646 H15B H35C 2.8998 no . 2_646 H16A H7 3.4490 no . 3_757 H16A H8B 3.2790 no . 3_757 H16A H8C 3.4105 no . 3_757 H16A H14A 2.7894 no . 3_757 H16A H16A 3.1620 no . 3_757 H16A H20A 3.5001 no . 3_757 H16B C23 3.4290 no . 3_657 H16B H8C 3.1319 no . 3_757 H16B H23A 3.1854 no . 3_657 H16B H23B 3.0473 no . 3_657 H16B H23C 3.5028 no . 3_657 H18 C8 3.4004 no . 3_757 H18 C35 3.5113 no . 4_455 H18 H8B 2.8737 no . 3_757 H18 H8C 3.0711 no . 3_757 H18 H35A 2.8342 no . 4_455 H18 H35C 3.3066 no . 4_455 H19A C12 3.5054 no . 4_555 H19A C32 3.5251 no . 4_555 H19A H12B 3.0348 no . 4_555 H19A H12C 3.0614 no . 4_555 H19A H32B 3.2168 no . 4_555 H19A H32C 2.9876 no . 4_555 H19B C33 3.5874 no . 4_455 H19B C35 3.5672 no . 4_455 H19B H22B 3.2504 no . 4_555 H19B H22C 3.5697 no . 4_555 H19B H32C 3.3097 no . 4_555 H19B H33 2.7985 no . 4_455 H19B H35A 3.0213 no . 4_455 H19C C31 3.3380 no . 4_455 H19C C33 3.3497 no . 4_455 H19C C35 3.1987 no . 4_455 H19C H9C 3.5566 no . 4_455 H19C H31C 2.3813 no . 4_455 H19C H33 2.6241 no . 4_455 H19C H35A 3.0117 no . 4_455 H19C H35C 2.8386 no . 4_455 H20A C14 3.0588 no . 3_757 H20A C15 3.2204 no . 3_757 H20A H8B 3.0493 no . 3_757 H20A H14A 2.2697 no . 3_757 H20A H14B 3.5387 no . 3_757 H20A H15A 2.6119 no . 3_757 H20A H16A 3.5001 no . 3_757 H20B C14 3.4908 no . 3_757 H20B C27 3.2529 no . 4_555 H20B C28 3.1319 no . 4_555 H20B C32 3.4432 no . 4_555 H20B H8B 2.8461 no . 3_757 H20B H14A 2.7986 no . 3_757 H20B H14B 3.5267 no . 3_757 H20B H15A 3.3067 no . 3_757 H20B H27 3.2784 no . 4_555 H20B H28 3.0654 no . 4_555 H20B H30 3.3671 no . 4_555 H20B H32B 3.4041 no . 4_555 H20B H32C 2.7764 no . 4_555 H20C C30 3.5171 no . 4_555 H20C C32 2.9213 no . 4_555 H20C H14A 3.5376 no . 3_757 H20C H15A 3.0723 no . 3_757 H20C H30 3.0454 no . 4_555 H20C H32B 2.4467 no . 4_555 H20C H32C 2.6591 no . 4_555 H21 C31 3.0245 no . 4_455 H21 H31A 2.8119 no . 4_455 H21 H31C 2.3780 no . 4_455 H21 H35C 3.1471 no . 4_455 H22A H9B 2.6905 no . 1_455 H22B H19B 3.2504 no . 4_454 H22C Cl1 3.2541 no . 1_455 H22C C9 3.3269 no . 1_455 H22C H9B 2.5160 no . 1_455 H22C H9C 3.3076 no . 1_455 H22C H19B 3.5697 no . 4_454 H22C H31A 3.4620 no . 4_455 H22C H33 3.5627 no . 1_455 H23A H16B 3.1854 no . 3_657 H23A H23A 3.4869 no . 3_657 H23A H23C 3.4390 no . 3_657 H23B Cl1 2.9630 no . 1_455 H23B C15 3.1749 no . 3_657 H23B C16 3.5199 no . 3_657 H23B H9B 3.5314 no . 1_455 H23B H15A 2.8773 no . 3_657 H23B H15B 2.8484 no . 3_657 H23B H16B 3.0473 no . 3_657 H23B H31A 3.5638 no . 4_455 H23B H31C 3.5756 no . 4_455 H23B H35C 3.1328 no . 4_455 H23C C15 3.5831 no . 3_657 H23C C35 3.2464 no . 4_455 H23C H15B 2.8418 no . 3_657 H23C H16B 3.5028 no . 3_657 H23C H23A 3.4390 no . 3_657 H23C H35A 3.1306 no . 4_455 H23C H35C 2.5703 no . 4_455 H25 C31 3.5515 no . 4_455 H25 H12C 3.4902 no . 4_555 H25 H31A 3.5187 no . 4_455 H25 H31C 2.9798 no . 4_455 H26 C5 3.5658 no . 4_455 H26 H5 3.0539 no . 4_455 H26 H9A 2.8819 no . 4_455 H26 H12A 3.5960 no . 4_555 H26 H12C 3.2853 no . 4_555 H27 C1 3.4308 no . 2_656 H27 C2 3.5880 no . 2_656 H27 C3 3.4161 no . 2_656 H27 C4 3.1112 no . 2_656 H27 C5 2.9245 no . 2_656 H27 C6 3.0833 no . 2_656 H27 C8 3.3908 no . 2_656 H27 C14 3.4327 no . 2_656 H27 H4 3.5479 no . 2_656 H27 H5 3.2713 no . 2_656 H27 H8A 3.2799 no . 2_656 H27 H8B 2.8081 no . 2_656 H27 H12A 3.4878 no . 4_555 H27 H14A 3.2648 no . 2_656 H27 H14B 2.7126 no . 2_656 H27 H20B 3.2784 no . 4_454 H28 C14 3.0950 no . 2_656 H28 C15 3.4477 no . 2_656 H28 H11B 3.4315 no . 2_656 H28 H11C 3.5841 no . 2_656 H28 H14A 3.2713 no . 2_656 H28 H14B 2.3653 no . 2_656 H28 H15A 3.3458 no . 2_656 H28 H15B 3.3315 no . 2_656 H28 H20B 3.0654 no . 4_454 H30 Cl1 3.4561 no . 4_454 H30 C15 3.5986 no . 2_656 H30 C20 3.5988 no . 4_454 H30 H15A 2.9384 no . 2_656 H30 H15B 3.4687 no . 2_656 H30 H20B 3.3671 no . 4_454 H30 H20C 3.0454 no . 4_454 H31A Cl1 3.2446 no . 4_454 H31A C34 3.1432 no . 4_454 H31A H21 2.8119 no . 4_554 H31A H22C 3.4620 no . 4_554 H31A H23B 3.5638 no . 4_554 H31A H25 3.5187 no . 4_554 H31A H34B 2.8942 no . 4_454 H31A H34C 2.5344 no . 4_454 H31B H34B 3.5341 no . 4_454 H31C C19 3.3599 no . 4_554 H31C C21 3.3316 no . 4_554 H31C H19C 2.3813 no . 4_554 H31C H21 2.3780 no . 4_554 H31C H23B 3.5756 no . 4_554 H31C H25 2.9798 no . 4_554 H32B Cl1 3.3457 no . 4_454 H32B C20 3.3099 no . 4_454 H32B C34 3.2826 no . 4_454 H32B H19A 3.2168 no . 4_454 H32B H20B 3.4041 no . 4_454 H32B H20C 2.4467 no . 4_454 H32B H34A 3.2339 no . 4_454 H32B H34C 2.5584 no . 4_454 H32C C19 3.5146 no . 4_454 H32C C20 3.1404 no . 4_454 H32C H19A 2.9876 no . 4_454 H32C H19B 3.3097 no . 4_454 H32C H20B 2.7764 no . 4_454 H32C H20C 2.6591 no . 4_454 H33 C19 3.1546 no . 4_554 H33 H19B 2.7985 no . 4_554 H33 H19C 2.6241 no . 4_554 H33 H22C 3.5627 no . 1_655 H34A C3 3.2279 no . 4_555 H34A C12 3.3704 no . 4_555 H34A H3 2.8622 no . 4_555 H34A H11C 3.4831 no . 2_656 H34A H12A 3.0736 no . 4_555 H34A H12B 2.7910 no . 4_555 H34A H32B 3.2339 no . 4_555 H34B C3 3.5750 no . 4_555 H34B C4 3.4683 no . 4_555 H34B H3 3.5479 no . 4_555 H34B H4 3.3575 no . 4_555 H34B H31A 2.8942 no . 4_555 H34B H31B 3.5341 no . 4_555 H34C C31 3.3860 no . 4_555 H34C C32 3.3962 no . 4_555 H34C H12B 3.3885 no . 4_555 H34C H31A 2.5344 no . 4_555 H34C H32B 2.5584 no . 4_555 H35A C8 3.5605 no . 2_756 H35A C18 3.5445 no . 4_554 H35A C19 3.3206 no . 4_554 H35A H8A 3.3099 no . 2_756 H35A H8C 3.1697 no . 2_756 H35A H11C 3.5450 no . 2_656 H35A H15B 3.5917 no . 2_656 H35A H18 2.8342 no . 4_554 H35A H19B 3.0213 no . 4_554 H35A H19C 3.0117 no . 4_554 H35A H23C 3.1306 no . 4_554 H35B C11 3.1386 no . 2_656 H35B C15 3.5112 no . 2_656 H35B H11A 3.4397 no . 2_656 H35B H11B 2.7303 no . 2_656 H35B H11C 2.7878 no . 2_656 H35B H14B 3.1375 no . 2_656 H35B H15B 2.7974 no . 2_656 H35C C19 3.5455 no . 4_554 H35C C23 3.1986 no . 4_554 H35C H15A 3.4910 no . 2_656 H35C H15B 2.8998 no . 2_656 H35C H18 3.3066 no . 4_554 H35C H19C 2.8386 no . 4_554 H35C H21 3.1471 no . 4_554 H35C H23B 3.1328 no . 4_554 H35C H23C 2.5703 no . 4_554 #============================================================================== data_TshapeCoNpNP #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C70 H110 Co2 N4 P4' _chemical_formula_moiety 'C70 H110 Co2 N4 P4' _chemical_formula_weight 1249.43 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-X,1/2+Y,1/2-Z' 3 '-X,-Y,-Z' 4 '+X,1/2-Y,1/2+Z' #------------------------------------------------------------------------------ _cell_length_a 10.7673(13) _cell_length_b 29.054(4) _cell_length_c 12.6363(16) _cell_angle_alpha 90.0000 _cell_angle_beta 117.372(3) _cell_angle_gamma 90.0000 _cell_volume 3510.5(8) _cell_formula_units_Z 2 _cell_measurement_reflns_used 11808 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 173 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.182 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1344.00 _exptl_absorpt_coefficient_mu 0.605 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.666 _exptl_absorpt_correction_T_max 0.941 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 173 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 34148 _diffrn_reflns_av_R_equivalents 0.2185 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8011 _reflns_number_gt 3467 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0857 _refine_ls_wR_factor_ref 0.2141 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 8011 _refine_ls_number_parameters 361 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0817P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 1.470 _refine_diff_density_min -0.870 _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) ; 'Co' 'Co' 0.3494 0.9721 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'P' 'P' 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; #============================================================================== # 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 0.88697(7) 0.38438(3) 0.23126(7) 0.0350(3) Uani 1.0 4 d . . . P1 P 0.65387(13) 0.34652(5) 0.29398(13) 0.0264(4) Uani 1.0 4 d . . . P2 P 0.80722(14) 0.41192(5) 0.05421(14) 0.0320(4) Uani 1.0 4 d . . . N1 N 0.9968(4) 0.37005(14) 0.3953(4) 0.0256(11) Uani 1.0 4 d . . . N2 N 0.6874(4) 0.36807(15) 0.1908(4) 0.0288(11) Uani 1.0 4 d . . . C1 C 1.1481(5) 0.3707(2) 0.4504(5) 0.0312(14) Uani 1.0 4 d . . . C2 C 1.2181(6) 0.4131(2) 0.4704(6) 0.0361(15) Uani 1.0 4 d . . . C3 C 1.3642(6) 0.4127(3) 0.5253(6) 0.0421(16) Uani 1.0 4 d . . . C4 C 1.4372(6) 0.3722(3) 0.5559(6) 0.0476(18) Uani 1.0 4 d . . . C5 C 1.3678(6) 0.3312(3) 0.5329(6) 0.0398(16) Uani 1.0 4 d . . . C6 C 1.2226(5) 0.3296(2) 0.4785(5) 0.0343(14) Uani 1.0 4 d . . . C7 C 1.1464(6) 0.2837(2) 0.4459(6) 0.0424(16) Uani 1.0 4 d . . . C8 C 1.1311(11) 0.2671(3) 0.3288(9) 0.104(4) Uani 1.0 4 d . . . C9 C 1.2125(9) 0.2470(3) 0.5396(9) 0.096(4) Uani 1.0 4 d . . . C10 C 1.1429(6) 0.4585(2) 0.4408(7) 0.0503(18) Uani 1.0 4 d . . . C11 C 1.1783(8) 0.4862(3) 0.5553(8) 0.081(3) Uani 1.0 4 d . . . C12 C 1.1726(8) 0.4861(3) 0.3532(9) 0.085(3) Uani 1.0 4 d . . . C13 C 0.9382(5) 0.36107(18) 0.4663(5) 0.0303(13) Uani 1.0 4 d . . . C14 C 1.0224(6) 0.3609(3) 0.6013(6) 0.0478(18) Uani 1.0 4 d . . . C15 C 0.9243(6) 0.3395(3) 0.6442(6) 0.071(3) Uani 1.0 4 d . . . C16 C 0.7779(6) 0.3520(3) 0.5464(6) 0.0457(17) Uani 1.0 4 d . . . C17 C 0.7986(5) 0.35329(19) 0.4345(5) 0.0292(13) Uani 1.0 4 d . . . C18 C 0.5108(5) 0.37410(18) 0.3121(5) 0.0303(13) Uani 1.0 4 d . . . C19 C 0.5318(7) 0.4266(2) 0.3128(8) 0.062(3) Uani 1.0 4 d . . . C20 C 0.3595(5) 0.3607(3) 0.2356(6) 0.0458(17) Uani 1.0 4 d . . . C21 C 0.6091(6) 0.28541(18) 0.2665(6) 0.0338(14) Uani 1.0 4 d . . . C22 C 0.5989(7) 0.2616(3) 0.3703(7) 0.058(2) Uani 1.0 4 d . . . C23 C 0.7163(7) 0.2609(2) 0.2365(7) 0.0534(19) Uani 1.0 4 d . . . C24 C 0.5880(5) 0.37004(18) 0.0688(5) 0.0283(13) Uani 1.0 4 d . . . C25 C 0.4512(5) 0.3522(2) 0.0209(6) 0.0374(15) Uani 1.0 4 d . . . C26 C 0.3617(6) 0.3557(3) -0.0988(6) 0.0440(17) Uani 1.0 4 d . . . C27 C 0.3995(6) 0.3762(3) -0.1767(6) 0.0504(18) Uani 1.0 4 d . . . C28 C 0.5340(6) 0.3943(3) -0.1308(6) 0.0470(17) Uani 1.0 4 d . . . C29 C 0.6271(5) 0.39172(19) -0.0110(5) 0.0319(14) Uani 1.0 4 d . . . C30 C 0.8698(6) 0.3929(3) -0.0521(6) 0.0534(19) Uani 1.0 4 d . . . C31 C 0.8811(10) 0.3402(3) -0.0466(9) 0.095(4) Uani 1.0 4 d . . . C32 C 1.0126(7) 0.4145(3) -0.0206(7) 0.066(3) Uani 1.0 4 d . . . C33 C 0.7929(7) 0.4745(2) 0.0373(7) 0.0530(19) Uani 1.0 4 d . . . C34 C 0.7142(8) 0.4930(3) -0.0878(8) 0.091(4) Uani 1.0 4 d . . . C35 C 0.7319(9) 0.4933(3) 0.1161(9) 0.092(3) Uani 1.0 4 d . . . H3 H 1.4138 0.4410 0.5418 0.0505 Uiso 1.0 4 calc R . . H4 H 1.5365 0.3726 0.5932 0.0571 Uiso 1.0 4 calc R . . H5 H 1.4196 0.3033 0.5544 0.0478 Uiso 1.0 4 calc R . . H7 H 1.0500 0.2891 0.4363 0.0509 Uiso 1.0 4 calc R . . H8A H 1.0880 0.2912 0.2687 0.1253 Uiso 1.0 4 calc R . . H8B H 1.2234 0.2595 0.3362 0.1253 Uiso 1.0 4 calc R . . H8C H 1.0717 0.2396 0.3044 0.1253 Uiso 1.0 4 calc R . . H9A H 1.2218 0.2585 0.6159 0.1147 Uiso 1.0 4 calc R . . H9B H 1.1535 0.2195 0.5162 0.1147 Uiso 1.0 4 calc R . . H9C H 1.3051 0.2394 0.5478 0.1147 Uiso 1.0 4 calc R . . H10 H 1.0403 0.4518 0.4021 0.0604 Uiso 1.0 4 calc R . . H11A H 1.1283 0.5156 0.5343 0.0972 Uiso 1.0 4 calc R . . H11B H 1.1498 0.4687 0.6068 0.0972 Uiso 1.0 4 calc R . . H11C H 1.2792 0.4919 0.5976 0.0972 Uiso 1.0 4 calc R . . H12A H 1.1217 0.5153 0.3363 0.1016 Uiso 1.0 4 calc R . . H12B H 1.2732 0.4922 0.3876 0.1016 Uiso 1.0 4 calc R . . H12C H 1.1422 0.4686 0.2791 0.1016 Uiso 1.0 4 calc R . . H14A H 1.0489 0.3925 0.6325 0.0573 Uiso 1.0 4 calc R . . H14B H 1.1084 0.3422 0.6271 0.0573 Uiso 1.0 4 calc R . . H15A H 0.9409 0.3526 0.7219 0.0858 Uiso 1.0 4 calc R . . H15B H 0.9366 0.3057 0.6523 0.0858 Uiso 1.0 4 calc R . . H16A H 0.7083 0.3285 0.5396 0.0548 Uiso 1.0 4 calc R . . H16B H 0.7476 0.3824 0.5618 0.0548 Uiso 1.0 4 calc R . . H18 H 0.5300 0.3665 0.3954 0.0363 Uiso 1.0 4 calc R . . H19A H 0.6306 0.4340 0.3630 0.0742 Uiso 1.0 4 calc R . . H19B H 0.5032 0.4373 0.2313 0.0742 Uiso 1.0 4 calc R . . H19C H 0.4748 0.4419 0.3445 0.0742 Uiso 1.0 4 calc R . . H20A H 0.3501 0.3272 0.2373 0.0549 Uiso 1.0 4 calc R . . H20B H 0.3010 0.3754 0.2667 0.0549 Uiso 1.0 4 calc R . . H20C H 0.3294 0.3708 0.1535 0.0549 Uiso 1.0 4 calc R . . H21 H 0.5154 0.2831 0.1949 0.0406 Uiso 1.0 4 calc R . . H22A H 0.5305 0.2777 0.3877 0.0694 Uiso 1.0 4 calc R . . H22B H 0.5693 0.2296 0.3488 0.0694 Uiso 1.0 4 calc R . . H22C H 0.6906 0.2622 0.4409 0.0694 Uiso 1.0 4 calc R . . H23A H 0.7209 0.2767 0.1699 0.0641 Uiso 1.0 4 calc R . . H23B H 0.8085 0.2615 0.3063 0.0641 Uiso 1.0 4 calc R . . H23C H 0.6873 0.2289 0.2142 0.0641 Uiso 1.0 4 calc R . . H25 H 0.4205 0.3376 0.0720 0.0449 Uiso 1.0 4 calc R . . H26 H 0.2701 0.3433 -0.1284 0.0528 Uiso 1.0 4 calc R . . H27 H 0.3364 0.3781 -0.2593 0.0604 Uiso 1.0 4 calc R . . H28 H 0.5625 0.4088 -0.1834 0.0564 Uiso 1.0 4 calc R . . H30 H 0.8010 0.4025 -0.1344 0.0641 Uiso 1.0 4 calc R . . H31A H 0.7892 0.3268 -0.0669 0.1138 Uiso 1.0 4 calc R . . H31B H 0.9130 0.3294 -0.1036 0.1138 Uiso 1.0 4 calc R . . H31C H 0.9482 0.3307 0.0340 0.1138 Uiso 1.0 4 calc R . . H32A H 1.0039 0.4481 -0.0244 0.0790 Uiso 1.0 4 calc R . . H32B H 1.0801 0.4052 0.0602 0.0790 Uiso 1.0 4 calc R . . H32C H 1.0449 0.4040 -0.0774 0.0790 Uiso 1.0 4 calc R . . H33 H 0.8905 0.4867 0.0703 0.0636 Uiso 1.0 4 calc R . . H34A H 0.7550 0.4806 -0.1370 0.1094 Uiso 1.0 4 calc R . . H34B H 0.6158 0.4839 -0.1216 0.1094 Uiso 1.0 4 calc R . . H34C H 0.7206 0.5267 -0.0862 0.1094 Uiso 1.0 4 calc R . . H35A H 0.7844 0.4808 0.1968 0.1107 Uiso 1.0 4 calc R . . H35B H 0.7384 0.5269 0.1188 0.1107 Uiso 1.0 4 calc R . . H35C H 0.6335 0.4841 0.0833 0.1107 Uiso 1.0 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 0.0230(4) 0.0535(6) 0.0267(5) -0.0024(4) 0.0099(4) 0.0105(4) P1 0.0197(7) 0.0362(9) 0.0233(9) -0.0007(6) 0.0097(6) 0.0037(7) P2 0.0284(8) 0.0414(10) 0.0255(9) -0.0080(7) 0.0118(7) 0.0040(7) N1 0.0129(19) 0.037(3) 0.028(3) -0.0001(19) 0.0106(19) -0.003(2) N2 0.022(3) 0.047(3) 0.015(3) 0.001(2) 0.007(2) 0.007(2) C1 0.020(3) 0.051(4) 0.023(4) -0.001(3) 0.011(3) -0.003(3) C2 0.025(3) 0.056(5) 0.030(4) -0.005(3) 0.015(3) -0.010(3) C3 0.032(3) 0.058(5) 0.043(5) -0.016(3) 0.023(3) -0.019(4) C4 0.022(3) 0.093(6) 0.029(4) -0.003(4) 0.013(3) -0.010(4) C5 0.024(3) 0.059(5) 0.033(4) 0.006(3) 0.010(3) 0.001(3) C6 0.024(3) 0.056(4) 0.026(4) 0.007(3) 0.014(3) 0.007(3) C7 0.032(3) 0.043(4) 0.049(5) 0.007(3) 0.016(3) 0.013(4) C8 0.169(10) 0.068(6) 0.087(8) -0.052(6) 0.068(8) -0.038(6) C9 0.094(7) 0.070(6) 0.094(8) -0.006(5) 0.018(6) 0.035(5) C10 0.037(4) 0.049(5) 0.066(6) -0.012(3) 0.024(4) -0.015(4) C11 0.075(6) 0.065(6) 0.102(8) -0.011(5) 0.040(6) -0.048(5) C12 0.080(6) 0.071(6) 0.110(8) 0.006(5) 0.050(6) 0.023(6) C13 0.027(3) 0.038(4) 0.025(4) 0.005(3) 0.011(3) -0.000(3) C14 0.023(3) 0.094(6) 0.022(4) 0.002(3) 0.007(3) -0.006(4) C15 0.029(4) 0.158(8) 0.024(4) 0.009(4) 0.008(3) 0.022(5) C16 0.026(3) 0.082(5) 0.028(4) 0.001(3) 0.011(3) 0.009(4) C17 0.025(3) 0.048(4) 0.018(3) 0.002(3) 0.013(3) 0.004(3) C18 0.027(3) 0.038(4) 0.027(4) 0.002(3) 0.015(3) 0.006(3) C19 0.053(4) 0.046(5) 0.096(7) 0.005(4) 0.041(5) 0.002(4) C20 0.018(3) 0.079(5) 0.040(4) 0.003(3) 0.012(3) -0.006(4) C21 0.032(3) 0.036(4) 0.036(4) -0.011(3) 0.017(3) -0.004(3) C22 0.063(5) 0.043(4) 0.082(6) -0.001(4) 0.045(5) 0.011(4) C23 0.059(5) 0.046(4) 0.066(6) -0.002(4) 0.039(4) -0.011(4) C24 0.025(3) 0.035(4) 0.026(4) 0.000(3) 0.012(3) 0.001(3) C25 0.024(3) 0.060(5) 0.026(4) -0.010(3) 0.009(3) 0.003(3) C26 0.023(3) 0.077(5) 0.022(4) -0.014(3) 0.001(3) 0.000(4) C27 0.031(3) 0.085(6) 0.025(4) -0.017(4) 0.003(3) -0.001(4) C28 0.039(4) 0.071(5) 0.027(4) -0.016(4) 0.012(3) 0.010(4) C29 0.027(3) 0.046(4) 0.015(3) -0.007(3) 0.002(3) -0.005(3) C30 0.035(4) 0.096(6) 0.033(4) -0.019(4) 0.018(3) -0.007(4) C31 0.130(8) 0.071(6) 0.134(9) -0.031(6) 0.103(8) -0.054(6) C32 0.047(4) 0.110(7) 0.046(5) -0.020(4) 0.026(4) -0.002(5) C33 0.047(4) 0.037(4) 0.060(5) -0.002(3) 0.011(4) 0.016(4) C34 0.073(6) 0.071(6) 0.085(7) -0.017(5) -0.002(5) 0.055(5) C35 0.099(7) 0.041(5) 0.118(9) 0.007(5) 0.033(7) -0.008(5) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _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 P2 2.1486(19) yes . . Co1 N1 1.902(5) yes . . Co1 N2 2.024(5) yes . . P1 N2 1.630(6) yes . . P1 C17 1.754(5) yes . . P1 C18 1.841(7) yes . . P1 C21 1.831(6) yes . . P2 C29 1.820(6) yes . . P2 C30 1.843(9) yes . . P2 C33 1.830(7) yes . . N1 C1 1.448(6) yes . . N1 C13 1.338(9) yes . . N2 C24 1.416(6) yes . . C1 C2 1.406(8) yes . . C1 C6 1.391(8) yes . . C2 C3 1.397(8) yes . . C2 C10 1.501(9) yes . . C3 C4 1.369(10) yes . . C4 C5 1.364(10) yes . . C5 C6 1.390(8) yes . . C6 C7 1.520(8) yes . . C7 C8 1.492(14) yes . . C7 C9 1.505(11) yes . . C10 C11 1.543(12) yes . . C10 C12 1.516(14) yes . . C13 C14 1.521(8) yes . . C13 C17 1.384(8) yes . . C14 C15 1.523(11) yes . . C15 C16 1.534(7) yes . . C16 C17 1.529(10) yes . . C18 C19 1.543(8) yes . . C18 C20 1.514(7) yes . . C21 C22 1.532(12) yes . . C21 C23 1.544(11) yes . . C24 C25 1.409(8) yes . . C24 C29 1.408(10) yes . . C25 C26 1.374(8) yes . . C26 C27 1.363(11) yes . . C27 C28 1.391(9) yes . . C28 C29 1.381(8) yes . . C30 C31 1.536(11) yes . . C30 C32 1.534(10) yes . . C33 C34 1.509(11) yes . . C33 C35 1.523(15) yes . . C3 H3 0.950 no . . C4 H4 0.950 no . . C5 H5 0.950 no . . C7 H7 1.000 no . . C8 H8A 0.980 no . . C8 H8B 0.980 no . . C8 H8C 0.980 no . . C9 H9A 0.980 no . . C9 H9B 0.980 no . . C9 H9C 0.980 no . . C10 H10 1.000 no . . C11 H11A 0.980 no . . C11 H11B 0.980 no . . C11 H11C 0.980 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C14 H14A 0.990 no . . C14 H14B 0.990 no . . C15 H15A 0.990 no . . C15 H15B 0.990 no . . C16 H16A 0.990 no . . C16 H16B 0.990 no . . C18 H18 1.000 no . . C19 H19A 0.980 no . . C19 H19B 0.980 no . . C19 H19C 0.980 no . . C20 H20A 0.980 no . . C20 H20B 0.980 no . . C20 H20C 0.980 no . . C21 H21 1.000 no . . C22 H22A 0.980 no . . C22 H22B 0.980 no . . C22 H22C 0.980 no . . C23 H23A 0.980 no . . C23 H23B 0.980 no . . C23 H23C 0.980 no . . C25 H25 0.950 no . . C26 H26 0.950 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C30 H30 1.000 no . . C31 H31A 0.980 no . . C31 H31B 0.980 no . . C31 H31C 0.980 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . C33 H33 1.000 no . . C34 H34A 0.980 no . . C34 H34B 0.980 no . . C34 H34C 0.980 no . . C35 H35A 0.980 no . . C35 H35B 0.980 no . . C35 H35C 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 P2 Co1 N1 165.31(15) yes . . . P2 Co1 N2 87.38(14) yes . . . N1 Co1 N2 106.3(2) yes . . . N2 P1 C17 110.3(3) yes . . . N2 P1 C18 116.0(3) yes . . . N2 P1 C21 110.9(3) yes . . . C17 P1 C18 103.3(3) yes . . . C17 P1 C21 109.6(3) yes . . . C18 P1 C21 106.5(3) yes . . . Co1 P2 C29 100.6(2) yes . . . Co1 P2 C30 122.8(2) yes . . . Co1 P2 C33 117.6(3) yes . . . C29 P2 C30 104.1(3) yes . . . C29 P2 C33 104.6(3) yes . . . C30 P2 C33 104.6(4) yes . . . Co1 N1 C1 121.3(5) yes . . . Co1 N1 C13 121.6(3) yes . . . C1 N1 C13 117.0(5) yes . . . Co1 N2 P1 119.2(2) yes . . . Co1 N2 C24 116.7(5) yes . . . P1 N2 C24 123.5(4) yes . . . N1 C1 C2 119.3(5) yes . . . N1 C1 C6 120.0(5) yes . . . C2 C1 C6 120.6(5) yes . . . C1 C2 C3 118.0(5) yes . . . C1 C2 C10 122.8(5) yes . . . C3 C2 C10 119.2(6) yes . . . C2 C3 C4 121.1(6) yes . . . C3 C4 C5 120.3(6) yes . . . C4 C5 C6 121.1(6) yes . . . C1 C6 C5 118.8(6) yes . . . C1 C6 C7 120.6(5) yes . . . C5 C6 C7 120.5(6) yes . . . C6 C7 C8 110.7(7) yes . . . C6 C7 C9 113.9(5) yes . . . C8 C7 C9 110.4(7) yes . . . C2 C10 C11 110.6(6) yes . . . C2 C10 C12 112.1(7) yes . . . C11 C10 C12 111.3(6) yes . . . N1 C13 C14 122.1(5) yes . . . N1 C13 C17 128.4(5) yes . . . C14 C13 C17 109.4(6) yes . . . C13 C14 C15 104.3(5) yes . . . C14 C15 C16 103.9(6) yes . . . C15 C16 C17 102.6(6) yes . . . P1 C17 C13 130.7(6) yes . . . P1 C17 C16 119.6(4) yes . . . C13 C17 C16 109.7(5) yes . . . P1 C18 C19 107.6(5) yes . . . P1 C18 C20 121.7(5) yes . . . C19 C18 C20 111.7(5) yes . . . P1 C21 C22 113.1(5) yes . . . P1 C21 C23 109.4(5) yes . . . C22 C21 C23 110.9(5) yes . . . N2 C24 C25 124.8(6) yes . . . N2 C24 C29 118.2(5) yes . . . C25 C24 C29 117.0(5) yes . . . C24 C25 C26 120.8(7) yes . . . C25 C26 C27 122.4(6) yes . . . C26 C27 C28 117.6(6) yes . . . C27 C28 C29 121.9(7) yes . . . P2 C29 C24 115.3(4) yes . . . P2 C29 C28 124.4(6) yes . . . C24 C29 C28 120.2(5) yes . . . P2 C30 C31 108.3(7) yes . . . P2 C30 C32 110.3(5) yes . . . C31 C30 C32 110.3(7) yes . . . P2 C33 C34 117.0(5) yes . . . P2 C33 C35 108.5(6) yes . . . C34 C33 C35 110.8(7) yes . . . C2 C3 H3 119.451 no . . . C4 C3 H3 119.443 no . . . C3 C4 H4 119.874 no . . . C5 C4 H4 119.873 no . . . C4 C5 H5 119.436 no . . . C6 C5 H5 119.453 no . . . C6 C7 H7 107.165 no . . . C8 C7 H7 107.160 no . . . C9 C7 H7 107.156 no . . . C7 C8 H8A 109.479 no . . . C7 C8 H8B 109.478 no . . . C7 C8 H8C 109.476 no . . . H8A C8 H8B 109.471 no . . . H8A C8 H8C 109.461 no . . . H8B C8 H8C 109.462 no . . . C7 C9 H9A 109.449 no . . . C7 C9 H9B 109.474 no . . . C7 C9 H9C 109.470 no . . . H9A C9 H9B 109.477 no . . . H9A C9 H9C 109.475 no . . . H9B C9 H9C 109.483 no . . . C2 C10 H10 107.508 no . . . C11 C10 H10 107.524 no . . . C12 C10 H10 107.526 no . . . C10 C11 H11A 109.467 no . . . C10 C11 H11B 109.464 no . . . C10 C11 H11C 109.465 no . . . H11A C11 H11B 109.481 no . . . H11A C11 H11C 109.482 no . . . H11B C11 H11C 109.468 no . . . C10 C12 H12A 109.471 no . . . C10 C12 H12B 109.472 no . . . C10 C12 H12C 109.455 no . . . H12A C12 H12B 109.479 no . . . H12A C12 H12C 109.475 no . . . H12B C12 H12C 109.475 no . . . C13 C14 H14A 110.883 no . . . C13 C14 H14B 110.886 no . . . C15 C14 H14A 110.891 no . . . C15 C14 H14B 110.898 no . . . H14A C14 H14B 108.924 no . . . C14 C15 H15A 110.975 no . . . C14 C15 H15B 110.969 no . . . C16 C15 H15A 110.974 no . . . C16 C15 H15B 110.970 no . . . H15A C15 H15B 108.964 no . . . C15 C16 H16A 111.247 no . . . C15 C16 H16B 111.246 no . . . C17 C16 H16A 111.252 no . . . C17 C16 H16B 111.254 no . . . H16A C16 H16B 109.156 no . . . P1 C18 H18 104.772 no . . . C19 C18 H18 104.760 no . . . C20 C18 H18 104.765 no . . . C18 C19 H19A 109.469 no . . . C18 C19 H19B 109.478 no . . . C18 C19 H19C 109.470 no . . . H19A C19 H19B 109.476 no . . . H19A C19 H19C 109.469 no . . . H19B C19 H19C 109.466 no . . . C18 C20 H20A 109.463 no . . . C18 C20 H20B 109.472 no . . . C18 C20 H20C 109.472 no . . . H20A C20 H20B 109.472 no . . . H20A C20 H20C 109.465 no . . . H20B C20 H20C 109.483 no . . . P1 C21 H21 107.716 no . . . C22 C21 H21 107.734 no . . . C23 C21 H21 107.736 no . . . C21 C22 H22A 109.483 no . . . C21 C22 H22B 109.461 no . . . C21 C22 H22C 109.468 no . . . H22A C22 H22B 109.462 no . . . H22A C22 H22C 109.480 no . . . H22B C22 H22C 109.474 no . . . C21 C23 H23A 109.473 no . . . C21 C23 H23B 109.472 no . . . C21 C23 H23C 109.463 no . . . H23A C23 H23B 109.470 no . . . H23A C23 H23C 109.469 no . . . H23B C23 H23C 109.480 no . . . C24 C25 H25 119.593 no . . . C26 C25 H25 119.583 no . . . C25 C26 H26 118.815 no . . . C27 C26 H26 118.814 no . . . C26 C27 H27 121.205 no . . . C28 C27 H27 121.200 no . . . C27 C28 H28 119.025 no . . . C29 C28 H28 119.027 no . . . P2 C30 H30 109.302 no . . . C31 C30 H30 109.290 no . . . C32 C30 H30 109.302 no . . . C30 C31 H31A 109.481 no . . . C30 C31 H31B 109.478 no . . . C30 C31 H31C 109.479 no . . . H31A C31 H31B 109.464 no . . . H31A C31 H31C 109.465 no . . . H31B C31 H31C 109.461 no . . . C30 C32 H32A 109.466 no . . . C30 C32 H32B 109.471 no . . . C30 C32 H32C 109.474 no . . . H32A C32 H32B 109.457 no . . . H32A C32 H32C 109.478 no . . . H32B C32 H32C 109.481 no . . . P2 C33 H33 106.685 no . . . C34 C33 H33 106.689 no . . . C35 C33 H33 106.691 no . . . C33 C34 H34A 109.467 no . . . C33 C34 H34B 109.470 no . . . C33 C34 H34C 109.470 no . . . H34A C34 H34B 109.470 no . . . H34A C34 H34C 109.480 no . . . H34B C34 H34C 109.471 no . . . C33 C35 H35A 109.463 no . . . C33 C35 H35B 109.471 no . . . C33 C35 H35C 109.470 no . . . H35A C35 H35B 109.482 no . . . H35A C35 H35C 109.472 no . . . H35B C35 H35C 109.469 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 P2 Co1 N2 P1 -175.3(3) no . . . . P2 Co1 N2 C24 13.6(3) no . . . . N2 Co1 P2 C29 -9.65(15) no . . . . N2 Co1 P2 C30 -124.22(16) no . . . . N2 Co1 P2 C33 103.18(16) no . . . . N1 Co1 N2 P1 -0.8(4) no . . . . N1 Co1 N2 C24 -171.9(3) no . . . . N2 Co1 N1 C1 170.3(3) no . . . . N2 Co1 N1 C13 -12.9(4) no . . . . N2 P1 C17 C13 -20.1(6) no . . . . N2 P1 C17 C16 158.2(4) no . . . . C17 P1 N2 Co1 13.1(4) no . . . . C17 P1 N2 C24 -176.4(4) no . . . . N2 P1 C18 C19 -46.1(4) no . . . . N2 P1 C18 C20 84.6(5) no . . . . C18 P1 N2 Co1 130.0(3) no . . . . C18 P1 N2 C24 -59.5(5) no . . . . N2 P1 C21 C22 171.0(3) no . . . . N2 P1 C21 C23 46.8(4) no . . . . C21 P1 N2 Co1 -108.4(3) no . . . . C21 P1 N2 C24 62.0(4) no . . . . C17 P1 C18 C19 74.6(4) no . . . . C17 P1 C18 C20 -154.7(4) no . . . . C18 P1 C17 C13 -144.7(5) no . . . . C18 P1 C17 C16 33.7(5) no . . . . C17 P1 C21 C22 49.0(5) no . . . . C17 P1 C21 C23 -75.2(5) no . . . . C21 P1 C17 C13 102.2(6) no . . . . C21 P1 C17 C16 -79.4(5) no . . . . C18 P1 C21 C22 -62.0(4) no . . . . C18 P1 C21 C23 173.8(3) no . . . . C21 P1 C18 C19 -170.0(3) no . . . . C21 P1 C18 C20 -39.3(5) no . . . . Co1 P2 C29 C24 6.4(4) no . . . . Co1 P2 C29 C28 -169.9(4) no . . . . Co1 P2 C30 C31 44.0(4) no . . . . Co1 P2 C30 C32 -76.9(5) no . . . . Co1 P2 C33 C34 -169.7(4) no . . . . Co1 P2 C33 C35 -43.6(4) no . . . . C29 P2 C30 C31 -68.9(4) no . . . . C29 P2 C30 C32 170.3(4) no . . . . C30 P2 C29 C24 134.4(4) no . . . . C30 P2 C29 C28 -41.9(5) no . . . . C29 P2 C33 C34 -59.2(6) no . . . . C29 P2 C33 C35 67.0(4) no . . . . C33 P2 C29 C24 -116.0(5) no . . . . C33 P2 C29 C28 67.7(6) no . . . . C30 P2 C33 C34 50.0(6) no . . . . C30 P2 C33 C35 176.1(3) no . . . . C33 P2 C30 C31 -178.4(3) no . . . . C33 P2 C30 C32 60.8(4) no . . . . Co1 N1 C1 C2 71.5(6) no . . . . Co1 N1 C1 C6 -106.0(5) no . . . . Co1 N1 C13 C14 -165.1(3) no . . . . Co1 N1 C13 C17 11.2(8) no . . . . C1 N1 C13 C14 11.8(7) no . . . . C1 N1 C13 C17 -171.9(5) no . . . . C13 N1 C1 C2 -105.5(6) no . . . . C13 N1 C1 C6 77.1(7) no . . . . Co1 N2 C24 C25 168.0(4) no . . . . Co1 N2 C24 C29 -12.7(6) no . . . . P1 N2 C24 C25 -2.7(8) no . . . . P1 N2 C24 C29 176.6(4) no . . . . N1 C1 C2 C3 179.0(5) no . . . . N1 C1 C2 C10 2.1(10) no . . . . N1 C1 C6 C5 -179.1(5) no . . . . N1 C1 C6 C7 3.4(10) no . . . . C2 C1 C6 C5 3.5(10) no . . . . C2 C1 C6 C7 -174.0(6) no . . . . C6 C1 C2 C3 -3.6(10) no . . . . C6 C1 C2 C10 179.5(6) no . . . . C1 C2 C3 C4 1.8(11) no . . . . C1 C2 C10 C11 113.7(7) no . . . . C1 C2 C10 C12 -121.4(7) no . . . . C3 C2 C10 C11 -63.1(9) no . . . . C3 C2 C10 C12 61.8(8) no . . . . C10 C2 C3 C4 178.8(7) no . . . . C2 C3 C4 C5 0.0(11) no . . . . C3 C4 C5 C6 -0.1(11) no . . . . C4 C5 C6 C1 -1.7(10) no . . . . C4 C5 C6 C7 175.8(6) no . . . . C1 C6 C7 C8 94.0(7) no . . . . C1 C6 C7 C9 -140.8(6) no . . . . C5 C6 C7 C8 -83.5(7) no . . . . C5 C6 C7 C9 41.7(10) no . . . . N1 C13 C14 C15 -168.4(5) no . . . . N1 C13 C17 P1 7.4(10) no . . . . N1 C13 C17 C16 -171.1(5) no . . . . C14 C13 C17 P1 -176.0(5) no . . . . C14 C13 C17 C16 5.5(6) no . . . . C17 C13 C14 C15 14.7(6) no . . . . C13 C14 C15 C16 -28.5(7) no . . . . C14 C15 C16 C17 31.2(7) no . . . . C15 C16 C17 P1 158.1(5) no . . . . C15 C16 C17 C13 -23.3(7) no . . . . N2 C24 C25 C26 180.0(5) no . . . . N2 C24 C29 P2 3.2(7) no . . . . N2 C24 C29 C28 179.7(5) no . . . . C25 C24 C29 P2 -177.4(5) no . . . . C25 C24 C29 C28 -0.9(8) no . . . . C29 C24 C25 C26 0.6(9) no . . . . C24 C25 C26 C27 0.0(10) no . . . . C25 C26 C27 C28 -0.5(10) no . . . . C26 C27 C28 C29 0.2(10) no . . . . C27 C28 C29 P2 176.7(6) no . . . . C27 C28 C29 C24 0.5(10) 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 C2 3.555(5) no . . Co1 C10 3.540(6) no . . Co1 C17 3.251(7) no . . Co1 C35 3.561(8) no . . P1 N1 3.376(4) no . . P1 C25 3.126(6) no . . N1 C7 2.891(7) no . . N1 C8 3.587(11) no . . N1 C10 2.928(8) no . . N2 C13 3.288(6) no . . N2 C19 3.233(11) no . . N2 C23 3.156(8) no . . C1 C4 2.766(8) no . . C1 C8 3.347(11) no . . C1 C11 3.568(10) no . . C1 C14 2.815(11) no . . C2 C5 2.778(9) no . . C2 C13 3.352(9) no . . C2 C14 3.562(11) no . . C3 C6 2.772(9) no . . C3 C11 3.067(12) no . . C3 C12 3.068(10) no . . C5 C8 3.252(10) no . . C5 C9 2.985(11) no . . C6 C13 3.131(9) no . . C6 C14 3.309(11) no . . C7 C13 3.268(9) no . . C16 C18 3.101(7) no . . C16 C22 3.411(9) no . . C17 C19 3.331(8) no . . C17 C22 3.283(9) no . . C17 C23 3.495(9) no . . C18 C22 3.390(9) no . . C18 C24 3.536(10) no . . C18 C25 3.491(10) no . . C20 C21 3.346(9) no . . C20 C25 3.296(11) no . . C21 C24 3.437(9) no . . C21 C25 3.381(8) no . . C24 C27 2.826(8) no . . C25 C28 2.744(11) no . . C26 C29 2.753(8) no . . C28 C30 3.280(9) no . . C28 C33 3.504(8) no . . C28 C34 3.366(10) no . . C29 C31 3.325(13) no . . C29 C34 3.365(11) no . . C29 C35 3.300(10) no . . C30 C34 3.283(11) no . . C32 C33 3.281(12) no . . C4 C18 3.517(11) no . 1_655 C4 C27 3.586(11) no . 1_656 C11 C11 3.521(11) no . 3_766 C18 C4 3.517(11) no . 1_455 C27 C4 3.586(11) no . 1_454 Co1 H8A 3.3600 no . . Co1 H10 2.8187 no . . Co1 H12C 3.5189 no . . Co1 H23A 3.5075 no . . Co1 H31C 3.2546 no . . Co1 H35A 2.9703 no . . P1 H16A 2.9288 no . . P1 H16B 3.2274 no . . P1 H19A 2.7369 no . . P1 H19B 3.0066 no . . P1 H19C 3.5973 no . . P1 H20A 3.0612 no . . P1 H20C 3.1861 no . . P1 H22A 2.9355 no . . P1 H22C 2.9890 no . . P1 H23A 2.8515 no . . P1 H23B 2.9422 no . . P1 H25 2.7869 no . . P2 H28 2.9480 no . . P2 H31A 2.8669 no . . P2 H31C 2.8806 no . . P2 H32A 2.9174 no . . P2 H32B 2.9111 no . . P2 H34A 2.9811 no . . P2 H34B 3.0565 no . . P2 H35A 2.7794 no . . P2 H35B 3.5964 no . . P2 H35C 2.9423 no . . N1 H7 2.4206 no . . N1 H8A 3.1954 no . . N1 H10 2.4151 no . . N1 H14A 2.8590 no . . N1 H14B 2.7275 no . . N2 H19A 3.1631 no . . N2 H19B 3.0291 no . . N2 H21 3.1002 no . . N2 H23A 2.7072 no . . N2 H23B 3.4155 no . . N2 H25 2.7064 no . . N2 H35A 3.4291 no . . N2 H35C 3.5795 no . . C1 H3 3.2639 no . . C1 H5 3.2518 no . . C1 H7 2.5688 no . . C1 H8A 3.1067 no . . C1 H10 2.5734 no . . C1 H11B 3.4606 no . . C1 H12C 3.5580 no . . C1 H14A 3.0163 no . . C1 H14B 2.5949 no . . C2 H4 3.2642 no . . C2 H11A 3.3427 no . . C2 H11B 2.6984 no . . C2 H11C 2.6985 no . . C2 H12A 3.3391 no . . C2 H12B 2.7011 no . . C2 H12C 2.7009 no . . C2 H14A 3.3624 no . . C2 H14B 3.4234 no . . C3 H5 3.2240 no . . C3 H10 3.2995 no . . C3 H11B 3.3494 no . . C3 H11C 2.7812 no . . C3 H12B 2.7856 no . . C3 H12C 3.3465 no . . C5 H3 3.2233 no . . C5 H7 3.2940 no . . C5 H8A 3.5097 no . . C5 H8B 3.0631 no . . C5 H9A 3.0908 no . . C5 H9C 2.7786 no . . C5 H14B 3.5178 no . . C6 H4 3.2533 no . . C6 H8A 2.6145 no . . C6 H8B 2.7198 no . . C6 H8C 3.3208 no . . C6 H9A 2.7009 no . . C6 H9B 3.3666 no . . C6 H9C 2.7755 no . . C6 H14B 2.7000 no . . C7 H5 2.6738 no . . C7 H14B 3.0270 no . . C7 H23B 3.2950 no . . C8 H5 3.2778 no . . C8 H9A 3.3054 no . . C8 H9B 2.6556 no . . C8 H9C 2.6556 no . . C8 H23B 3.3557 no . . C9 H5 2.7012 no . . C9 H8A 3.3082 no . . C9 H8B 2.6523 no . . C9 H8C 2.6523 no . . C9 H14B 3.3546 no . . C10 H3 2.6401 no . . C10 H14A 3.5795 no . . C11 H3 2.9294 no . . C11 H12A 2.6824 no . . C11 H12B 2.7492 no . . C11 H12C 3.3688 no . . C11 H14A 3.3980 no . . C12 H3 2.9066 no . . C12 H11A 2.6837 no . . C12 H11B 3.3631 no . . C12 H11C 2.7609 no . . C12 H33 3.4674 no . . C13 H7 2.5280 no . . C13 H10 3.1046 no . . C13 H15A 3.2262 no . . C13 H15B 2.8540 no . . C13 H16A 3.1610 no . . C13 H16B 2.8863 no . . C13 H23B 3.4355 no . . C14 H7 3.0591 no . . C14 H11B 3.4073 no . . C14 H16A 3.2419 no . . C14 H16B 2.8356 no . . C15 H22C 3.4693 no . . C16 H14A 2.8568 no . . C16 H14B 3.2323 no . . C16 H18 2.5017 no . . C16 H19A 3.1910 no . . C16 H22A 3.2979 no . . C16 H22C 2.8853 no . . C17 H7 3.2799 no . . C17 H14A 2.9361 no . . C17 H14B 3.1126 no . . C17 H15A 3.2276 no . . C17 H15B 2.8157 no . . C17 H18 2.7279 no . . C17 H19A 2.8443 no . . C17 H22A 3.4557 no . . C17 H22C 2.9074 no . . C17 H23B 3.1469 no . . C18 H16A 2.9869 no . . C18 H16B 3.0191 no . . C18 H21 3.0412 no . . C18 H22A 2.9363 no . . C18 H25 2.9261 no . . C19 H16B 3.1987 no . . C19 H20A 3.3728 no . . C19 H20B 2.7210 no . . C19 H20C 2.7210 no . . C20 H19A 3.3673 no . . C20 H19B 2.7276 no . . C20 H19C 2.7275 no . . C20 H21 2.9925 no . . C20 H22A 3.1055 no . . C20 H25 2.5313 no . . C21 H16A 3.3506 no . . C21 H18 3.1943 no . . C21 H20A 2.9047 no . . C21 H25 2.8056 no . . C22 H16A 2.7245 no . . C22 H18 3.1874 no . . C22 H20A 3.0813 no . . C22 H23A 3.3751 no . . C22 H23B 2.7249 no . . C22 H23C 2.7249 no . . C23 H7 3.4083 no . . C23 H8C 3.5706 no . . C23 H22A 3.3774 no . . C23 H22B 2.7220 no . . C23 H22C 2.7220 no . . C24 H19B 3.2547 no . . C24 H20C 3.4115 no . . C24 H21 3.2671 no . . C24 H23A 3.0572 no . . C24 H26 3.2698 no . . C24 H28 3.2701 no . . C24 H31A 3.5538 no . . C24 H35C 3.3415 no . . C25 H19B 3.4828 no . . C25 H20A 3.4541 no . . C25 H20C 2.6151 no . . C25 H21 2.8187 no . . C25 H23A 3.4289 no . . C25 H27 3.2562 no . . C26 H20C 3.3905 no . . C26 H28 3.2129 no . . C27 H25 3.2445 no . . C28 H26 3.2161 no . . C28 H30 2.9065 no . . C28 H31A 3.1630 no . . C28 H34A 3.4840 no . . C28 H34B 2.7334 no . . C28 H35C 3.5507 no . . C29 H25 3.2658 no . . C29 H27 3.2818 no . . C29 H30 2.9528 no . . C29 H31A 2.8696 no . . C29 H34B 2.9963 no . . C29 H35A 3.5182 no . . C29 H35C 2.9235 no . . C30 H28 2.9773 no . . C30 H33 3.0909 no . . C30 H34A 2.8198 no . . C31 H32A 3.3643 no . . C31 H32B 2.7068 no . . C31 H32C 2.7068 no . . C32 H31A 3.3641 no . . C32 H31B 2.7072 no . . C32 H31C 2.7072 no . . C32 H33 2.9731 no . . C32 H34A 3.1293 no . . C33 H12C 3.5976 no . . C33 H28 3.3496 no . . C33 H30 3.0445 no . . C33 H32A 2.8263 no . . C33 H32B 3.5891 no . . C34 H28 2.8822 no . . C34 H30 2.9403 no . . C34 H32A 3.1272 no . . C34 H35A 3.3370 no . . C34 H35B 2.6881 no . . C34 H35C 2.6881 no . . C35 H34A 3.3399 no . . C35 H34B 2.6846 no . . C35 H34C 2.6847 no . . H3 H4 2.3092 no . . H3 H10 3.5859 no . . H3 H11B 3.3980 no . . H3 H11C 2.3921 no . . H3 H12B 2.3642 no . . H3 H12C 3.3600 no . . H4 H5 2.3041 no . . H5 H7 3.5734 no . . H5 H8B 2.8864 no . . H5 H9A 2.8912 no . . H5 H9C 2.2088 no . . H7 H8A 2.3341 no . . H7 H8B 2.8276 no . . H7 H8C 2.2925 no . . H7 H9A 2.3462 no . . H7 H9B 2.3050 no . . H7 H9C 2.8377 no . . H7 H14B 2.6825 no . . H7 H15B 3.4985 no . . H7 H23B 2.4843 no . . H8A H9B 3.5485 no . . H8A H9C 3.5485 no . . H8A H23A 3.5800 no . . H8A H23B 3.3671 no . . H8A H31C 2.8758 no . . H8B H9A 3.5436 no . . H8B H9B 2.9442 no . . H8B H9C 2.4712 no . . H8C H9A 3.5436 no . . H8C H9B 2.4713 no . . H8C H9C 2.9441 no . . H8C H23A 3.5239 no . . H8C H23B 2.9156 no . . H9A H14B 2.7540 no . . H9A H15B 3.5806 no . . H10 H11A 2.3816 no . . H10 H11B 2.3494 no . . H10 H11C 2.8699 no . . H10 H12A 2.3525 no . . H10 H12B 2.8498 no . . H10 H12C 2.3290 no . . H10 H14A 3.3474 no . . H10 H35A 2.9085 no . . H11A H12A 2.4693 no . . H11A H12B 2.9985 no . . H11A H12C 3.5678 no . . H11B H12A 3.5583 no . . H11B H14A 2.5499 no . . H11C H12A 3.0151 no . . H11C H12B 2.6242 no . . H12A H33 3.2395 no . . H12A H35A 3.3787 no . . H12C H32A 3.4680 no . . H12C H32B 3.1294 no . . H12C H33 2.8296 no . . H12C H35A 3.5166 no . . H14A H15A 2.2761 no . . H14A H15B 2.8568 no . . H14A H16B 2.9575 no . . H14B H15A 2.6015 no . . H14B H15B 2.2766 no . . H15A H16A 2.6016 no . . H15A H16B 2.3022 no . . H15B H16A 2.3001 no . . H15B H16B 2.8760 no . . H15B H22C 3.0407 no . . H16A H18 2.2379 no . . H16A H22A 2.4793 no . . H16A H22C 2.2539 no . . H16B H18 2.3652 no . . H16B H19A 2.6912 no . . H16B H19C 3.4268 no . . H18 H19A 2.3678 no . . H18 H19B 2.8417 no . . H18 H19C 2.2854 no . . H18 H20A 2.3424 no . . H18 H20B 2.2591 no . . H18 H20C 2.8205 no . . H18 H21 3.4555 no . . H18 H22A 2.5820 no . . H18 H22C 3.4041 no . . H19A H35A 3.4916 no . . H19B H20B 3.0133 no . . H19B H20C 2.5533 no . . H19B H25 3.4048 no . . H19B H35A 3.4872 no . . H19B H35C 3.1174 no . . H19C H20B 2.5531 no . . H19C H20C 3.0132 no . . H20A H21 2.4429 no . . H20A H22A 2.4609 no . . H20A H22B 3.5409 no . . H20A H25 2.5469 no . . H20B H25 3.4389 no . . H20C H21 3.1316 no . . H20C H25 1.9698 no . . H20C H26 3.4118 no . . H21 H22A 2.3712 no . . H21 H22B 2.3450 no . . H21 H22C 2.8633 no . . H21 H23A 2.3821 no . . H21 H23B 2.8724 no . . H21 H23C 2.3560 no . . H21 H25 2.1221 no . . H22B H23B 3.0091 no . . H22B H23C 2.5482 no . . H22C H23B 2.5482 no . . H22C H23C 3.0090 no . . H23A H25 3.3823 no . . H25 H26 2.3008 no . . H26 H27 2.3129 no . . H27 H28 2.3445 no . . H28 H30 2.3557 no . . H28 H31A 3.2389 no . . H28 H34A 2.8070 no . . H28 H34B 2.2986 no . . H30 H31A 2.3823 no . . H30 H31B 2.3845 no . . H30 H31C 2.8802 no . . H30 H32A 2.3810 no . . H30 H32B 2.8792 no . . H30 H32C 2.3830 no . . H30 H33 3.3637 no . . H30 H34A 2.3195 no . . H30 H34B 3.1438 no . . H31A H32B 3.5988 no . . H31A H32C 3.5987 no . . H31B H32A 3.5993 no . . H31B H32B 2.9917 no . . H31B H32C 2.5275 no . . H31C H32A 3.5992 no . . H31C H32B 2.5276 no . . H31C H32C 2.9915 no . . H32A H33 2.3508 no . . H32A H34A 2.5675 no . . H32A H34C 3.5969 no . . H32B H33 3.1675 no . . H33 H34A 2.3467 no . . H33 H34B 2.8356 no . . H33 H34C 2.2976 no . . H33 H35A 2.3598 no . . H33 H35B 2.3111 no . . H33 H35C 2.8465 no . . H34A H35B 3.5801 no . . H34A H35C 3.5801 no . . H34B H35A 3.5747 no . . H34B H35B 2.9747 no . . H34B H35C 2.5077 no . . H34C H35A 3.5748 no . . H34C H35B 2.5077 no . . H34C H35C 2.9748 no . . C1 H20B 3.4102 no . 1_655 C1 H27 3.2826 no . 1_656 C2 H20B 3.2768 no . 1_655 C2 H27 3.2137 no . 1_656 C3 H18 3.2220 no . 1_655 C3 H19C 3.1409 no . 1_655 C3 H20B 3.2057 no . 1_655 C3 H27 3.0430 no . 1_656 C3 H28 3.3003 no . 1_656 C4 H16A 3.2754 no . 1_655 C4 H16B 3.3215 no . 1_655 C4 H18 2.6459 no . 1_655 C4 H19C 3.5219 no . 1_655 C4 H20B 3.2533 no . 1_655 C4 H27 2.9990 no . 1_656 C4 H28 3.1179 no . 1_656 C5 H18 3.1480 no . 1_655 C5 H20B 3.3551 no . 1_655 C5 H22A 3.4362 no . 1_655 C5 H23C 3.5896 no . 4_655 C5 H27 3.1114 no . 1_656 C6 H20B 3.4250 no . 1_655 C6 H27 3.2756 no . 1_656 C8 H9A 3.3396 no . 4_554 C8 H15B 3.0883 no . 4_554 C8 H20A 3.5289 no . 1_655 C8 H26 3.4744 no . 4_655 C9 H20A 3.1115 no . 4_655 C9 H21 3.0618 no . 4_655 C9 H25 3.2238 no . 4_655 C10 H11A 3.1678 no . 3_766 C11 H10 3.1996 no . 3_766 C11 H11A 2.9567 no . 3_766 C11 H11B 3.4265 no . 3_766 C11 H19A 2.9522 no . 3_766 C11 H35A 3.1193 no . 3_766 C12 H19C 3.5468 no . 1_655 C12 H34A 3.3115 no . 3_765 C14 H26 3.2648 no . 1_656 C14 H27 3.0503 no . 1_656 C15 H8C 2.9911 no . 4_555 C15 H26 3.5061 no . 1_656 C15 H31B 3.2588 no . 1_556 C16 H4 2.9793 no . 1_455 C16 H23C 3.5891 no . 4_555 C18 H4 3.4340 no . 1_455 C19 H11C 2.9838 no . 3_766 C19 H34B 3.4045 no . 3_665 C19 H34C 3.2039 no . 3_665 C20 H9B 3.5184 no . 4_454 C20 H32B 3.0833 no . 1_455 C21 H5 3.5998 no . 4_454 C21 H9C 3.2478 no . 4_454 C22 H23A 3.5670 no . 4_555 C22 H31A 3.1511 no . 4_555 C23 H5 3.4956 no . 4_454 C23 H15B 3.5825 no . 4_554 C23 H16A 3.5699 no . 4_554 C23 H31A 3.3901 no . 4_555 C23 H31B 3.3941 no . 4_555 C25 H9C 3.1886 no . 4_454 C26 H8B 3.6000 no . 4_454 C26 H9C 3.5316 no . 4_454 C26 H14B 3.3017 no . 1_454 C26 H22B 3.5958 no . 4_554 C26 H35B 3.5516 no . 3_665 C27 H14A 3.4530 no . 1_454 C27 H14B 3.1311 no . 1_454 C27 H22B 3.5132 no . 4_554 C27 H35B 3.4158 no . 3_665 C28 H4 3.5572 no . 1_454 C30 H15A 3.4818 no . 1_554 C31 H9B 3.1776 no . 4_554 C31 H15A 3.2913 no . 1_554 C31 H22C 3.5751 no . 4_554 C31 H23B 3.3855 no . 4_554 C31 H23C 3.4236 no . 4_554 C32 H15A 3.4794 no . 1_554 C32 H20C 3.3449 no . 1_655 C32 H33 3.2132 no . 3_765 C32 H34C 3.0701 no . 3_765 C33 H32A 3.1926 no . 3_765 C34 H12C 3.5927 no . 3_765 C34 H19B 2.9924 no . 3_665 C34 H19C 3.4869 no . 3_665 C34 H32A 3.1919 no . 3_765 C35 H11B 3.3176 no . 3_766 H3 H18 3.4363 no . 1_655 H3 H19C 2.8560 no . 1_655 H3 H27 3.5049 no . 1_656 H3 H28 3.2230 no . 1_656 H4 C16 2.9793 no . 1_655 H4 C18 3.4340 no . 1_655 H4 C28 3.5572 no . 1_656 H4 H16A 2.5837 no . 1_655 H4 H16B 2.4964 no . 1_655 H4 H18 2.4742 no . 1_655 H4 H19C 3.5297 no . 1_655 H4 H23C 3.3743 no . 4_655 H4 H27 3.4405 no . 1_656 H4 H28 2.9034 no . 1_656 H4 H30 3.4208 no . 1_656 H5 C21 3.5998 no . 4_655 H5 C23 3.4956 no . 4_655 H5 H16A 3.2813 no . 1_655 H5 H18 3.3189 no . 1_655 H5 H21 2.9728 no . 4_655 H5 H22A 2.9545 no . 1_655 H5 H22B 3.4395 no . 4_655 H5 H23C 2.8122 no . 4_655 H8A H9A 3.2323 no . 4_554 H8A H9B 3.5846 no . 4_554 H8A H15B 3.2487 no . 4_554 H8A H20A 3.2008 no . 1_655 H8A H20B 3.3603 no . 1_655 H8B C26 3.6000 no . 4_655 H8B H9A 2.8233 no . 4_554 H8B H15B 3.4536 no . 4_554 H8B H20A 2.9755 no . 1_655 H8B H22A 3.1068 no . 1_655 H8B H26 3.0274 no . 4_655 H8C C15 2.9911 no . 4_554 H8C H9A 3.4390 no . 4_554 H8C H14B 3.4106 no . 4_554 H8C H15A 2.9832 no . 4_554 H8C H15B 2.2302 no . 4_554 H8C H26 3.0678 no . 4_655 H8C H31B 3.1807 no . 4_555 H9A C8 3.3396 no . 4_555 H9A H8A 3.2323 no . 4_555 H9A H8B 2.8233 no . 4_555 H9A H8C 3.4390 no . 4_555 H9A H20A 2.9157 no . 4_655 H9A H21 3.0901 no . 4_655 H9A H22B 3.5573 no . 4_655 H9B C20 3.5184 no . 4_655 H9B C31 3.1776 no . 4_555 H9B H8A 3.5846 no . 4_555 H9B H20A 2.9478 no . 4_655 H9B H20C 3.2330 no . 4_655 H9B H21 3.4934 no . 4_655 H9B H25 3.1069 no . 4_655 H9B H26 3.2173 no . 4_655 H9B H31B 2.7218 no . 4_555 H9B H31C 2.7418 no . 4_555 H9C C21 3.2478 no . 4_655 H9C C25 3.1886 no . 4_655 H9C C26 3.5316 no . 4_655 H9C H20A 2.9394 no . 4_655 H9C H20C 3.4313 no . 4_655 H9C H21 2.2672 no . 4_655 H9C H25 2.5088 no . 4_655 H9C H26 3.1788 no . 4_655 H10 C11 3.1996 no . 3_766 H10 H11A 2.4857 no . 3_766 H10 H11B 3.0545 no . 3_766 H11A C10 3.1678 no . 3_766 H11A C11 2.9567 no . 3_766 H11A H10 2.4857 no . 3_766 H11A H11A 2.6467 no . 3_766 H11A H11B 2.7282 no . 3_766 H11A H14A 3.3916 no . 3_766 H11A H19A 2.7319 no . 3_766 H11A H35A 3.0826 no . 3_766 H11B C11 3.4265 no . 3_766 H11B C35 3.3176 no . 3_766 H11B H10 3.0545 no . 3_766 H11B H11A 2.7282 no . 3_766 H11B H12A 3.3474 no . 3_766 H11B H19A 3.5910 no . 3_766 H11B H27 3.2714 no . 1_656 H11B H35A 2.6824 no . 3_766 H11B H35B 3.1067 no . 3_766 H11C C19 2.9838 no . 3_766 H11C H19A 2.3180 no . 3_766 H11C H19B 3.1194 no . 3_766 H11C H19C 3.0757 no . 3_766 H11C H35A 3.0790 no . 3_766 H12A H11B 3.3474 no . 3_766 H12A H14A 3.3700 no . 3_766 H12A H16B 3.2867 no . 3_766 H12A H34A 3.3465 no . 3_765 H12B H19A 3.5486 no . 3_766 H12B H19C 2.8696 no . 1_655 H12B H34A 3.1402 no . 3_765 H12C C34 3.5927 no . 3_765 H12C H19C 3.3753 no . 1_655 H12C H20B 3.2461 no . 1_655 H12C H34A 2.9072 no . 3_765 H12C H34C 3.3841 no . 3_765 H14A C27 3.4530 no . 1_656 H14A H11A 3.3916 no . 3_766 H14A H12A 3.3700 no . 3_766 H14A H26 3.1984 no . 1_656 H14A H27 2.7814 no . 1_656 H14B C26 3.3017 no . 1_656 H14B C27 3.1311 no . 1_656 H14B H8C 3.4106 no . 4_555 H14B H26 2.7624 no . 1_656 H14B H27 2.4360 no . 1_656 H15A C30 3.4818 no . 1_556 H15A C31 3.2913 no . 1_556 H15A C32 3.4794 no . 1_556 H15A H8C 2.9832 no . 4_555 H15A H23C 3.5824 no . 4_555 H15A H26 3.1701 no . 1_656 H15A H30 3.1908 no . 1_556 H15A H31B 2.4537 no . 1_556 H15A H32C 2.7015 no . 1_556 H15B C8 3.0883 no . 4_555 H15B C23 3.5825 no . 4_555 H15B H8A 3.2487 no . 4_555 H15B H8B 3.4536 no . 4_555 H15B H8C 2.2302 no . 4_555 H15B H23A 3.4149 no . 4_555 H15B H23B 3.4613 no . 4_555 H15B H23C 3.2808 no . 4_555 H15B H26 3.5513 no . 1_656 H15B H31B 3.2835 no . 1_556 H16A C4 3.2754 no . 1_455 H16A C23 3.5699 no . 4_555 H16A H4 2.5837 no . 1_455 H16A H5 3.2813 no . 1_455 H16A H23A 3.4449 no . 4_555 H16A H23C 2.8556 no . 4_555 H16B C4 3.3215 no . 1_455 H16B H4 2.4964 no . 1_455 H16B H12A 3.2867 no . 3_766 H18 C3 3.2220 no . 1_455 H18 C4 2.6459 no . 1_455 H18 C5 3.1480 no . 1_455 H18 H3 3.4363 no . 1_455 H18 H4 2.4742 no . 1_455 H18 H5 3.3189 no . 1_455 H19A C11 2.9522 no . 3_766 H19A H11A 2.7319 no . 3_766 H19A H11B 3.5910 no . 3_766 H19A H11C 2.3180 no . 3_766 H19A H12B 3.5486 no . 3_766 H19B C34 2.9924 no . 3_665 H19B H11C 3.1194 no . 3_766 H19B H34A 3.4335 no . 3_665 H19B H34B 2.6780 no . 3_665 H19B H34C 2.4898 no . 3_665 H19C C3 3.1409 no . 1_455 H19C C4 3.5219 no . 1_455 H19C C12 3.5468 no . 1_455 H19C C34 3.4869 no . 3_665 H19C H3 2.8560 no . 1_455 H19C H4 3.5297 no . 1_455 H19C H11C 3.0757 no . 3_766 H19C H12B 2.8696 no . 1_455 H19C H12C 3.3753 no . 1_455 H19C H34A 3.4781 no . 3_665 H19C H34B 3.3172 no . 3_665 H19C H34C 3.0977 no . 3_665 H20A C8 3.5289 no . 1_455 H20A C9 3.1115 no . 4_454 H20A H8A 3.2008 no . 1_455 H20A H8B 2.9755 no . 1_455 H20A H9A 2.9157 no . 4_454 H20A H9B 2.9478 no . 4_454 H20A H9C 2.9394 no . 4_454 H20A H32B 3.5530 no . 1_455 H20B C1 3.4102 no . 1_455 H20B C2 3.2768 no . 1_455 H20B C3 3.2057 no . 1_455 H20B C4 3.2533 no . 1_455 H20B C5 3.3551 no . 1_455 H20B C6 3.4250 no . 1_455 H20B H8A 3.3603 no . 1_455 H20B H12C 3.2461 no . 1_455 H20B H32B 2.7405 no . 1_455 H20B H34C 3.5861 no . 3_665 H20C C32 3.3449 no . 1_455 H20C H9B 3.2330 no . 4_454 H20C H9C 3.4313 no . 4_454 H20C H32B 2.5857 no . 1_455 H20C H32C 3.2566 no . 1_455 H20C H34C 3.0764 no . 3_665 H21 C9 3.0618 no . 4_454 H21 H5 2.9728 no . 4_454 H21 H9A 3.0901 no . 4_454 H21 H9B 3.4934 no . 4_454 H21 H9C 2.2672 no . 4_454 H22A C5 3.4362 no . 1_455 H22A H5 2.9545 no . 1_455 H22A H8B 3.1068 no . 1_455 H22A H23A 3.5633 no . 4_555 H22B C26 3.5958 no . 4_555 H22B C27 3.5132 no . 4_555 H22B H5 3.4395 no . 4_454 H22B H9A 3.5573 no . 4_454 H22B H31A 2.6660 no . 4_555 H22C C31 3.5751 no . 4_555 H22C H23A 2.9813 no . 4_555 H22C H23C 3.4786 no . 4_555 H22C H31A 2.8152 no . 4_555 H23A C22 3.5670 no . 4_554 H23A H15B 3.4149 no . 4_554 H23A H16A 3.4449 no . 4_554 H23A H22A 3.5633 no . 4_554 H23A H22C 2.9813 no . 4_554 H23B C31 3.3855 no . 4_555 H23B H15B 3.4613 no . 4_554 H23B H31A 3.0832 no . 4_555 H23B H31B 2.8919 no . 4_555 H23C C5 3.5896 no . 4_454 H23C C16 3.5891 no . 4_554 H23C C31 3.4236 no . 4_555 H23C H4 3.3743 no . 4_454 H23C H5 2.8122 no . 4_454 H23C H15A 3.5824 no . 4_554 H23C H15B 3.2808 no . 4_554 H23C H16A 2.8556 no . 4_554 H23C H22C 3.4786 no . 4_554 H23C H31A 2.9476 no . 4_555 H23C H31B 2.9890 no . 4_555 H25 C9 3.2238 no . 4_454 H25 H9B 3.1069 no . 4_454 H25 H9C 2.5088 no . 4_454 H26 C8 3.4744 no . 4_454 H26 C14 3.2648 no . 1_454 H26 C15 3.5061 no . 1_454 H26 H8B 3.0274 no . 4_454 H26 H8C 3.0678 no . 4_454 H26 H9B 3.2173 no . 4_454 H26 H9C 3.1788 no . 4_454 H26 H14A 3.1984 no . 1_454 H26 H14B 2.7624 no . 1_454 H26 H15A 3.1701 no . 1_454 H26 H15B 3.5513 no . 1_454 H26 H32C 3.2920 no . 1_455 H27 C1 3.2826 no . 1_454 H27 C2 3.2137 no . 1_454 H27 C3 3.0430 no . 1_454 H27 C4 2.9990 no . 1_454 H27 C5 3.1114 no . 1_454 H27 C6 3.2756 no . 1_454 H27 C14 3.0503 no . 1_454 H27 H3 3.5049 no . 1_454 H27 H4 3.4405 no . 1_454 H27 H11B 3.2714 no . 1_454 H27 H14A 2.7814 no . 1_454 H27 H14B 2.4360 no . 1_454 H27 H35B 3.5691 no . 3_665 H28 C3 3.3003 no . 1_454 H28 C4 3.1179 no . 1_454 H28 H3 3.2230 no . 1_454 H28 H4 2.9034 no . 1_454 H30 H4 3.4208 no . 1_454 H30 H15A 3.1908 no . 1_554 H31A C22 3.1511 no . 4_554 H31A C23 3.3901 no . 4_554 H31A H22B 2.6660 no . 4_554 H31A H22C 2.8152 no . 4_554 H31A H23B 3.0832 no . 4_554 H31A H23C 2.9476 no . 4_554 H31B C15 3.2588 no . 1_554 H31B C23 3.3941 no . 4_554 H31B H8C 3.1807 no . 4_554 H31B H9B 2.7218 no . 4_554 H31B H15A 2.4537 no . 1_554 H31B H15B 3.2835 no . 1_554 H31B H23B 2.8919 no . 4_554 H31B H23C 2.9890 no . 4_554 H31C H9B 2.7418 no . 4_554 H32A C33 3.1926 no . 3_765 H32A C34 3.1919 no . 3_765 H32A H32A 3.0864 no . 3_765 H32A H33 2.4130 no . 3_765 H32A H34A 3.2120 no . 3_765 H32A H34C 2.7336 no . 3_765 H32A H35B 3.5623 no . 3_765 H32B C20 3.0833 no . 1_655 H32B H20A 3.5530 no . 1_655 H32B H20B 2.7405 no . 1_655 H32B H20C 2.5857 no . 1_655 H32B H34C 2.8234 no . 3_765 H32C H15A 2.7015 no . 1_554 H32C H20C 3.2566 no . 1_655 H32C H26 3.2920 no . 1_655 H32C H33 3.2440 no . 3_765 H32C H34C 3.1472 no . 3_765 H32C H35B 3.2971 no . 3_765 H33 C32 3.2132 no . 3_765 H33 H32A 2.4130 no . 3_765 H33 H32C 3.2440 no . 3_765 H34A C12 3.3115 no . 3_765 H34A H12A 3.3465 no . 3_765 H34A H12B 3.1402 no . 3_765 H34A H12C 2.9072 no . 3_765 H34A H19B 3.4335 no . 3_665 H34A H19C 3.4781 no . 3_665 H34A H32A 3.2120 no . 3_765 H34B C19 3.4045 no . 3_665 H34B H19B 2.6780 no . 3_665 H34B H19C 3.3172 no . 3_665 H34B H35C 3.0834 no . 3_665 H34C C19 3.2039 no . 3_665 H34C C32 3.0701 no . 3_765 H34C H12C 3.3841 no . 3_765 H34C H19B 2.4898 no . 3_665 H34C H19C 3.0977 no . 3_665 H34C H20B 3.5861 no . 3_665 H34C H20C 3.0764 no . 3_665 H34C H32A 2.7336 no . 3_765 H34C H32B 2.8234 no . 3_765 H34C H32C 3.1472 no . 3_765 H35A C11 3.1193 no . 3_766 H35A H11A 3.0826 no . 3_766 H35A H11B 2.6824 no . 3_766 H35A H11C 3.0790 no . 3_766 H35B C26 3.5516 no . 3_665 H35B C27 3.4158 no . 3_665 H35B H11B 3.1067 no . 3_766 H35B H27 3.5691 no . 3_665 H35B H32A 3.5623 no . 3_765 H35B H32C 3.2971 no . 3_765 H35C H34B 3.0834 no . 3_665 H35C H35C 2.8274 no . 3_665 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================