data_General _audit_creation_date 2015-01-20 _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 'Masakazu Murase, Gaku Kitahara, Tomiko M Suzuki, Riichiro Ohta' _publ_contact_author_email ' e1649@mosk.tytlabs.co.jp, r-ohta@mosk.tytlabs.co.jp' _publ_contact_author_address 'Toyota Central R&D Labs., Inc. 41-1 Yokomichi, Nagakute, Aichi 480-1192, Japan' _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'Angewandte Chemie International Edition' _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 ' Masakazu Murase, Gaku Kitahara, Tomiko M Suzuki, Riichiro Ohta ' ; FIRST AUTHORS FOOTNOTES ; ; Toyota Central R&D Labs., Inc. 41-1 Yokomichi, Nagakute, Aichi 480-1192, Japan ; _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 (1995). ABSCOR. 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_20150120cat01-2 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C66 H76 B2 N8 Ni' _chemical_formula_moiety 'C66 H76 B2 N8 Ni' _chemical_formula_weight 1061.70 _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 16.3758(7) _cell_length_b 10.2772(5) _cell_length_c 19.3847(10) _cell_angle_alpha 90.0000 _cell_angle_beta 115.4290(13) _cell_angle_gamma 90.0000 _cell_volume 2946.3(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 14531 _cell_measurement_theta_min 3.06 _cell_measurement_theta_max 27.43 _cell_measurement_temperature 173 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.197 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1132.00 _exptl_absorpt_coefficient_mu 0.377 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.565 _exptl_absorpt_correction_T_max 0.981 #============================================================================== # 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 27978 _diffrn_reflns_av_R_equivalents 0.1203 _diffrn_reflns_theta_max 27.43 _diffrn_reflns_theta_full 27.44 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 25 _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 6706 _reflns_number_gt 3142 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0658 _refine_ls_wR_factor_ref 0.1985 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6706 _refine_ls_number_parameters 349 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0866P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.520 _refine_diff_density_min -1.030 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'N' 'N' 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Ni' 'Ni' 0.3393 1.1124 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'B' 'B' 0.0013 0.0007 ; 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 Ni1 Ni 0.5000 0.5000 0.5000 0.0391(3) Uani 1.0 2 d . . . N1 N 0.58117(19) 0.6608(3) 0.54395(17) 0.0363(8) Uani 1.0 4 d . . . N2 N 0.6189(2) 0.3956(3) 0.53249(17) 0.0383(8) Uani 1.0 4 d . . . N3 N 0.5009(3) 0.5272(3) 0.38955(19) 0.0449(9) Uani 1.0 4 d . . . N4 N 0.7231(4) 0.4711(5) 0.4257(3) 0.0875(16) Uani 1.0 4 d . . . C1 C 0.6725(3) 0.6198(4) 0.5547(3) 0.0435(10) Uani 1.0 4 d . . . C2 C 0.6911(3) 0.4832(4) 0.5859(3) 0.0440(10) Uani 1.0 4 d . . . C3 C 0.6205(3) 0.2641(4) 0.5644(3) 0.0414(10) Uani 1.0 4 d . . . C4 C 0.5435(3) 0.1792(4) 0.5102(3) 0.0440(10) Uani 1.0 4 d . . . C5 C 0.4490(3) 0.2164(4) 0.4997(3) 0.0426(10) Uani 1.0 4 d . . . C6 C 0.6158(3) 0.0417(4) 0.3364(3) 0.0403(9) Uani 1.0 4 d . . . C7 C 0.6499(3) -0.0791(4) 0.3690(3) 0.0425(10) Uani 1.0 4 d . . . C8 C 0.7210(3) -0.0930(5) 0.4413(3) 0.0479(11) Uani 1.0 4 d . . . C9 C 0.7611(3) 0.0156(5) 0.4840(3) 0.0484(11) Uani 1.0 4 d . . . C10 C 0.7292(3) 0.1376(5) 0.4549(3) 0.0503(11) Uani 1.0 4 d . . . C11 C 0.6574(3) 0.1487(4) 0.3827(3) 0.0449(10) Uani 1.0 4 d . . . C12 C 0.5501(3) 0.1708(4) 0.1999(3) 0.0384(9) Uani 1.0 4 d . . . C13 C 0.6352(3) 0.2241(4) 0.2175(3) 0.0501(11) Uani 1.0 4 d . . . C14 C 0.6484(4) 0.3160(5) 0.1699(3) 0.0594(13) Uani 1.0 4 d . . . C15 C 0.5786(4) 0.3570(5) 0.1041(3) 0.0552(12) Uani 1.0 4 d . . . C16 C 0.4938(3) 0.3032(4) 0.0833(3) 0.0479(11) Uani 1.0 4 d . . . C17 C 0.4814(3) 0.2121(4) 0.1309(3) 0.0426(10) Uani 1.0 4 d . . . C18 C 0.5112(3) -0.0756(4) 0.2018(2) 0.0388(9) Uani 1.0 4 d . . . C19 C 0.5818(3) -0.1305(4) 0.1873(3) 0.0463(10) Uani 1.0 4 d . . . C20 C 0.5692(3) -0.2402(4) 0.1415(3) 0.0504(11) Uani 1.0 4 d . . . C21 C 0.4860(3) -0.2998(4) 0.1076(3) 0.0505(11) Uani 1.0 4 d . . . C22 C 0.4160(3) -0.2495(4) 0.1210(3) 0.0473(10) Uani 1.0 4 d . . . C23 C 0.4286(3) -0.1406(4) 0.1665(3) 0.0418(9) Uani 1.0 4 d . . . C24 C 0.4418(3) 0.0984(4) 0.2684(2) 0.0364(9) Uani 1.0 4 d . . . C25 C 0.3961(3) 0.2177(4) 0.2498(3) 0.0426(10) Uani 1.0 4 d . . . C26 C 0.3210(3) 0.2449(5) 0.2635(3) 0.0497(11) Uani 1.0 4 d . . . C27 C 0.2882(3) 0.1523(5) 0.2966(3) 0.0481(11) Uani 1.0 4 d . . . C28 C 0.3335(3) 0.0353(4) 0.3187(3) 0.0470(11) Uani 1.0 4 d . . . C29 C 0.4086(3) 0.0095(4) 0.3055(2) 0.0410(9) Uani 1.0 4 d . . . C30 C 0.5376(4) 0.5302(5) 0.2723(3) 0.0714(15) Uani 1.0 4 d . . . C31 C 0.5165(3) 0.5276(4) 0.3373(3) 0.0471(10) Uani 1.0 4 d . . . C32 C 0.8889(3) 0.5334(5) 0.4624(3) 0.0644(13) Uani 1.0 4 d . . . C33 C 0.7957(4) 0.5002(5) 0.4410(3) 0.0553(12) Uani 1.0 4 d . . . B1 B 0.5294(3) 0.0594(5) 0.2521(3) 0.0384(10) Uani 1.0 4 d . . . H1A H 0.7184 0.6798 0.5905 0.0521 Uiso 1.0 4 calc R . . H1B H 0.6765 0.6232 0.5052 0.0521 Uiso 1.0 4 calc R . . H1 H 0.5841 0.6757 0.5923 0.0435 Uiso 1.0 4 calc R . . H2A H 0.7510 0.4541 0.5909 0.0528 Uiso 1.0 4 calc R . . H2B H 0.6914 0.4806 0.6371 0.0528 Uiso 1.0 4 calc R . . H2 H 0.6293 0.3854 0.4893 0.0459 Uiso 1.0 4 calc R . . H3A H 0.6159 0.2723 0.6135 0.0496 Uiso 1.0 4 calc R . . H3B H 0.6789 0.2217 0.5748 0.0496 Uiso 1.0 4 calc R . . H4A H 0.5445 0.1810 0.4595 0.0528 Uiso 1.0 4 calc R . . H4B H 0.5553 0.0885 0.5290 0.0528 Uiso 1.0 4 calc R . . H5A H 0.4063 0.1458 0.4722 0.0511 Uiso 1.0 4 calc R . . H5B H 0.4487 0.2267 0.5503 0.0511 Uiso 1.0 4 calc R . . H7 H 0.6234 -0.1554 0.3405 0.0510 Uiso 1.0 4 calc R . . H8 H 0.7419 -0.1773 0.4612 0.0575 Uiso 1.0 4 calc R . . H9 H 0.8101 0.0067 0.5331 0.0580 Uiso 1.0 4 calc R . . H10 H 0.7560 0.2134 0.4839 0.0604 Uiso 1.0 4 calc R . . H11 H 0.6357 0.2333 0.3640 0.0539 Uiso 1.0 4 calc R . . H13 H 0.6854 0.1974 0.2628 0.0601 Uiso 1.0 4 calc R . . H14 H 0.7072 0.3504 0.1838 0.0713 Uiso 1.0 4 calc R . . H15 H 0.5879 0.4214 0.0731 0.0662 Uiso 1.0 4 calc R . . H16 H 0.4445 0.3283 0.0370 0.0575 Uiso 1.0 4 calc R . . H17 H 0.4228 0.1759 0.1155 0.0511 Uiso 1.0 4 calc R . . H19 H 0.6399 -0.0910 0.2097 0.0555 Uiso 1.0 4 calc R . . H20 H 0.6185 -0.2740 0.1336 0.0604 Uiso 1.0 4 calc R . . H21 H 0.4770 -0.3737 0.0758 0.0606 Uiso 1.0 4 calc R . . H22 H 0.3584 -0.2902 0.0987 0.0568 Uiso 1.0 4 calc R . . H23 H 0.3786 -0.1085 0.1740 0.0501 Uiso 1.0 4 calc R . . H25 H 0.4173 0.2830 0.2268 0.0512 Uiso 1.0 4 calc R . . H26 H 0.2923 0.3274 0.2500 0.0596 Uiso 1.0 4 calc R . . H27 H 0.2354 0.1686 0.3040 0.0577 Uiso 1.0 4 calc R . . H28 H 0.3130 -0.0282 0.3432 0.0563 Uiso 1.0 4 calc R . . H29 H 0.4389 -0.0713 0.3221 0.0492 Uiso 1.0 4 calc R . . H30A H 0.4873 0.4926 0.2279 0.0857 Uiso 1.0 4 calc R . . H30B H 0.5926 0.4794 0.2838 0.0857 Uiso 1.0 4 calc R . . H30C H 0.5474 0.6203 0.2611 0.0857 Uiso 1.0 4 calc R . . H32A H 0.9201 0.5451 0.5179 0.0773 Uiso 1.0 4 calc R . . H32B H 0.8919 0.6145 0.4370 0.0773 Uiso 1.0 4 calc R . . H32C H 0.9181 0.4634 0.4469 0.0773 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 Ni1 0.0391(4) 0.0429(4) 0.0315(4) -0.0033(4) 0.0116(4) 0.0012(4) N1 0.0331(17) 0.0424(18) 0.0282(18) 0.0017(14) 0.0082(15) 0.0030(14) N2 0.0420(19) 0.0404(17) 0.0291(18) -0.0062(15) 0.0122(16) 0.0001(14) N3 0.046(2) 0.047(2) 0.036(2) -0.0037(16) 0.0120(17) 0.0008(16) N4 0.064(3) 0.092(4) 0.117(5) -0.014(3) 0.048(3) -0.038(3) C1 0.041(3) 0.044(3) 0.042(3) -0.0081(19) 0.015(2) -0.0010(19) C2 0.038(3) 0.048(3) 0.038(3) -0.0033(19) 0.0084(19) 0.0009(19) C3 0.044(3) 0.039(2) 0.036(3) 0.0024(19) 0.012(2) 0.0045(18) C4 0.045(3) 0.040(2) 0.044(3) 0.0032(19) 0.016(2) -0.0010(19) C5 0.048(3) 0.039(2) 0.038(3) -0.0091(19) 0.016(2) 0.0018(18) C6 0.033(2) 0.054(3) 0.034(3) 0.0010(19) 0.0144(18) 0.0013(19) C7 0.036(3) 0.054(3) 0.034(3) -0.0008(19) 0.0111(19) 0.0024(19) C8 0.040(3) 0.061(3) 0.037(3) 0.003(3) 0.012(2) 0.011(2) C9 0.038(3) 0.073(3) 0.028(2) 0.003(3) 0.0081(18) 0.008(3) C10 0.045(3) 0.062(3) 0.038(3) -0.001(3) 0.013(3) -0.004(2) C11 0.040(3) 0.052(3) 0.037(3) 0.005(2) 0.011(2) 0.003(2) C12 0.037(3) 0.045(3) 0.032(3) -0.0021(18) 0.0132(19) -0.0035(17) C13 0.042(3) 0.070(3) 0.035(3) -0.013(3) 0.013(2) 0.002(2) C14 0.053(3) 0.077(4) 0.047(3) -0.016(3) 0.021(3) 0.001(3) C15 0.067(3) 0.058(3) 0.046(3) -0.003(3) 0.031(3) 0.006(3) C16 0.056(3) 0.053(3) 0.036(3) 0.005(3) 0.021(3) 0.005(2) C17 0.042(3) 0.048(3) 0.034(3) -0.0015(19) 0.013(2) -0.0007(19) C18 0.039(3) 0.045(3) 0.030(2) 0.0049(19) 0.0122(18) 0.0055(17) C19 0.042(3) 0.057(3) 0.038(3) 0.001(2) 0.015(2) 0.001(2) C20 0.057(3) 0.057(3) 0.040(3) 0.019(3) 0.025(3) 0.009(3) C21 0.066(3) 0.048(3) 0.032(3) 0.007(3) 0.017(3) 0.0009(19) C22 0.047(3) 0.051(3) 0.033(3) -0.001(2) 0.006(2) -0.0055(19) C23 0.037(3) 0.048(3) 0.034(3) 0.0044(19) 0.0089(19) -0.0008(19) C24 0.034(2) 0.042(2) 0.026(2) -0.0022(18) 0.0054(17) -0.0021(17) C25 0.045(3) 0.044(3) 0.035(3) -0.0008(19) 0.012(2) -0.0016(18) C26 0.048(3) 0.054(3) 0.037(3) 0.012(3) 0.009(2) -0.005(2) C27 0.040(3) 0.064(3) 0.039(3) -0.000(3) 0.015(2) -0.009(3) C28 0.047(3) 0.056(3) 0.039(3) -0.008(2) 0.020(2) -0.0012(19) C29 0.037(2) 0.046(3) 0.036(3) 0.0004(19) 0.0115(18) 0.0023(19) C30 0.108(5) 0.066(4) 0.049(3) -0.001(3) 0.043(4) 0.003(3) C31 0.050(3) 0.045(3) 0.039(3) -0.006(2) 0.013(2) 0.0028(19) C32 0.058(3) 0.081(4) 0.058(3) -0.017(3) 0.029(3) -0.014(3) C33 0.062(3) 0.051(3) 0.061(3) -0.004(3) 0.035(3) -0.011(3) B1 0.035(3) 0.045(3) 0.032(3) -0.003(2) 0.012(2) 0.001(2) #============================================================================== _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 Ni1 N1 2.062(3) yes . . Ni1 N1 2.062(3) yes . 3_666 Ni1 N2 2.071(3) yes . . Ni1 N2 2.071(3) yes . 3_666 Ni1 N3 2.166(4) yes . . Ni1 N3 2.166(4) yes . 3_666 N1 C1 1.481(6) yes . . N1 C5 1.481(5) yes . 3_666 N2 C2 1.493(5) yes . . N2 C3 1.482(5) yes . . N3 C31 1.145(7) yes . . N4 C33 1.135(8) yes . . C1 C2 1.507(6) yes . . C3 C4 1.523(5) yes . . C4 C5 1.519(7) yes . . C6 C7 1.396(6) yes . . C6 C11 1.399(6) yes . . C6 B1 1.649(5) yes . . C7 C8 1.393(5) yes . . C8 C9 1.376(6) yes . . C9 C10 1.383(6) yes . . C10 C11 1.392(5) yes . . C12 C13 1.398(6) yes . . C12 C17 1.394(5) yes . . C12 B1 1.656(7) yes . . C13 C14 1.399(8) yes . . C14 C15 1.364(6) yes . . C15 C16 1.384(7) yes . . C16 C17 1.389(7) yes . . C18 C19 1.417(7) yes . . C18 C23 1.397(6) yes . . C18 B1 1.648(6) yes . . C19 C20 1.394(6) yes . . C20 C21 1.376(7) yes . . C21 C22 1.380(8) yes . . C22 C23 1.384(6) yes . . C24 C25 1.400(6) yes . . C24 C29 1.408(7) yes . . C24 B1 1.646(7) yes . . C25 C26 1.394(8) yes . . C26 C27 1.379(7) yes . . C27 C28 1.381(6) yes . . C28 C29 1.385(7) yes . . C30 C31 1.444(9) yes . . C32 C33 1.440(8) yes . . N1 H1 0.930 no . . N2 H2 0.930 no . . C1 H1A 0.990 no . . C1 H1B 0.990 no . . C2 H2A 0.990 no . . C2 H2B 0.990 no . . C3 H3A 0.990 no . . C3 H3B 0.990 no . . C4 H4A 0.990 no . . C4 H4B 0.990 no . . C5 H5A 0.990 no . . C5 H5B 0.990 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C13 H13 0.950 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C19 H19 0.950 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C23 H23 0.950 no . . C25 H25 0.950 no . . C26 H26 0.950 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C29 H29 0.950 no . . C30 H30A 0.980 no . . C30 H30B 0.980 no . . C30 H30C 0.980 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 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 N1 Ni1 N1 180.00(18) yes . . 3_666 N1 Ni1 N2 86.24(12) yes . . . N1 Ni1 N2 93.76(12) yes . . 3_666 N1 Ni1 N3 91.61(13) yes . . . N1 Ni1 N3 88.39(13) yes . . 3_666 N1 Ni1 N2 93.76(12) yes 3_666 . . N1 Ni1 N2 86.24(12) yes 3_666 . 3_666 N1 Ni1 N3 88.39(13) yes 3_666 . . N1 Ni1 N3 91.61(13) yes 3_666 . 3_666 N2 Ni1 N2 180.00(18) yes . . 3_666 N2 Ni1 N3 87.87(14) yes . . . N2 Ni1 N3 92.13(14) yes . . 3_666 N2 Ni1 N3 92.13(14) yes 3_666 . . N2 Ni1 N3 87.87(14) yes 3_666 . 3_666 N3 Ni1 N3 180.00(17) yes . . 3_666 Ni1 N1 C1 105.3(3) yes . . . Ni1 N1 C5 116.7(2) yes . . 3_666 C1 N1 C5 113.1(4) yes . . 3_666 Ni1 N2 C2 105.0(3) yes . . . Ni1 N2 C3 116.4(3) yes . . . C2 N2 C3 113.2(3) yes . . . Ni1 N3 C31 166.7(3) yes . . . N1 C1 C2 109.8(4) yes . . . N2 C2 C1 108.7(3) yes . . . N2 C3 C4 111.9(3) yes . . . C3 C4 C5 116.3(4) yes . . . N1 C5 C4 111.2(4) yes 3_666 . . C7 C6 C11 114.8(3) yes . . . C7 C6 B1 123.6(4) yes . . . C11 C6 B1 121.6(4) yes . . . C6 C7 C8 123.1(4) yes . . . C7 C8 C9 119.9(4) yes . . . C8 C9 C10 119.4(4) yes . . . C9 C10 C11 119.5(4) yes . . . C6 C11 C10 123.3(4) yes . . . C13 C12 C17 115.1(4) yes . . . C13 C12 B1 124.5(3) yes . . . C17 C12 B1 120.3(4) yes . . . C12 C13 C14 121.6(4) yes . . . C13 C14 C15 121.4(5) yes . . . C14 C15 C16 118.8(5) yes . . . C15 C16 C17 119.4(4) yes . . . C12 C17 C16 123.7(4) yes . . . C19 C18 C23 114.4(4) yes . . . C19 C18 B1 119.8(4) yes . . . C23 C18 B1 125.7(4) yes . . . C18 C19 C20 122.5(4) yes . . . C19 C20 C21 120.6(5) yes . . . C20 C21 C22 118.4(4) yes . . . C21 C22 C23 121.0(4) yes . . . C18 C23 C22 123.1(5) yes . . . C25 C24 C29 114.8(4) yes . . . C25 C24 B1 125.3(4) yes . . . C29 C24 B1 119.9(4) yes . . . C24 C25 C26 123.0(5) yes . . . C25 C26 C27 120.1(4) yes . . . C26 C27 C28 118.7(5) yes . . . C27 C28 C29 120.7(5) yes . . . C24 C29 C28 122.6(4) yes . . . N3 C31 C30 178.8(5) yes . . . N4 C33 C32 177.9(6) yes . . . C6 B1 C12 111.6(4) yes . . . C6 B1 C18 110.7(3) yes . . . C6 B1 C24 106.5(4) yes . . . C12 B1 C18 104.7(4) yes . . . C12 B1 C24 111.8(4) yes . . . C18 B1 C24 111.6(4) yes . . . Ni1 N1 H1 107.098 no . . . C1 N1 H1 107.099 no . . . C5 N1 H1 107.099 no 3_666 . . Ni1 N2 H2 107.250 no . . . C2 N2 H2 107.253 no . . . C3 N2 H2 107.256 no . . . N1 C1 H1A 109.710 no . . . N1 C1 H1B 109.708 no . . . C2 C1 H1A 109.703 no . . . C2 C1 H1B 109.712 no . . . H1A C1 H1B 108.194 no . . . N2 C2 H2A 109.958 no . . . N2 C2 H2B 109.950 no . . . C1 C2 H2A 109.951 no . . . C1 C2 H2B 109.955 no . . . H2A C2 H2B 108.346 no . . . N2 C3 H3A 109.227 no . . . N2 C3 H3B 109.225 no . . . C4 C3 H3A 109.239 no . . . C4 C3 H3B 109.234 no . . . H3A C3 H3B 107.928 no . . . C3 C4 H4A 108.222 no . . . C3 C4 H4B 108.220 no . . . C5 C4 H4A 108.216 no . . . C5 C4 H4B 108.218 no . . . H4A C4 H4B 107.367 no . . . N1 C5 H5A 109.388 no 3_666 . . N1 C5 H5B 109.392 no 3_666 . . C4 C5 H5A 109.387 no . . . C4 C5 H5B 109.389 no . . . H5A C5 H5B 108.013 no . . . C6 C7 H7 118.474 no . . . C8 C7 H7 118.469 no . . . C7 C8 H8 120.033 no . . . C9 C8 H8 120.020 no . . . C8 C9 H9 120.298 no . . . C10 C9 H9 120.283 no . . . C9 C10 H10 120.266 no . . . C11 C10 H10 120.251 no . . . C6 C11 H11 118.342 no . . . C10 C11 H11 118.343 no . . . C12 C13 H13 119.202 no . . . C14 C13 H13 119.194 no . . . C13 C14 H14 119.312 no . . . C15 C14 H14 119.312 no . . . C14 C15 H15 120.615 no . . . C16 C15 H15 120.605 no . . . C15 C16 H16 120.296 no . . . C17 C16 H16 120.304 no . . . C12 C17 H17 118.140 no . . . C16 C17 H17 118.155 no . . . C18 C19 H19 118.754 no . . . C20 C19 H19 118.761 no . . . C19 C20 H20 119.685 no . . . C21 C20 H20 119.684 no . . . C20 C21 H21 120.808 no . . . C22 C21 H21 120.807 no . . . C21 C22 H22 119.521 no . . . C23 C22 H22 119.526 no . . . C18 C23 H23 118.453 no . . . C22 C23 H23 118.441 no . . . C24 C25 H25 118.495 no . . . C26 C25 H25 118.495 no . . . C25 C26 H26 119.961 no . . . C27 C26 H26 119.947 no . . . C26 C27 H27 120.639 no . . . C28 C27 H27 120.642 no . . . C27 C28 H28 119.643 no . . . C29 C28 H28 119.642 no . . . C24 C29 H29 118.725 no . . . C28 C29 H29 118.714 no . . . C31 C30 H30A 109.474 no . . . C31 C30 H30B 109.474 no . . . C31 C30 H30C 109.469 no . . . H30A C30 H30B 109.466 no . . . H30A C30 H30C 109.473 no . . . H30B C30 H30C 109.473 no . . . C33 C32 H32A 109.468 no . . . C33 C32 H32B 109.470 no . . . C33 C32 H32C 109.466 no . . . H32A C32 H32B 109.477 no . . . H32A C32 H32C 109.477 no . . . H32B C32 H32C 109.470 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1 Ni1 N2 C2 15.0(2) no . . . . N1 Ni1 N2 C3 141.0(2) no . . . . N2 Ni1 N1 C1 13.86(18) no . . . . N2 Ni1 N1 C5 140.2(3) no . . . 3_666 N1 Ni1 N2 C2 165.0(2) no . . 3_666 3_666 N1 Ni1 N2 C3 39.0(2) no . . 3_666 3_666 N2 Ni1 N1 C1 -166.14(18) no 3_666 . . . N2 Ni1 N1 C5 -39.8(3) no 3_666 . . 3_666 N3 Ni1 N1 C1 -73.90(18) no . . . . N3 Ni1 N1 C5 52.4(3) no . . . 3_666 N3 Ni1 N1 C1 106.10(18) no 3_666 . . . N3 Ni1 N1 C5 -127.6(3) no 3_666 . . 3_666 N1 Ni1 N2 C2 -165.0(2) no 3_666 . . . N1 Ni1 N2 C3 -39.0(2) no 3_666 . . . N2 Ni1 N1 C1 166.14(18) no . . 3_666 3_666 N2 Ni1 N1 C5 39.8(3) no . . 3_666 . N1 Ni1 N2 C2 -15.0(2) no 3_666 . 3_666 3_666 N1 Ni1 N2 C3 -141.0(2) no 3_666 . 3_666 3_666 N2 Ni1 N1 C1 -13.86(18) no 3_666 . 3_666 3_666 N2 Ni1 N1 C5 -140.2(3) no 3_666 . 3_666 . N3 Ni1 N1 C1 -106.10(18) no . . 3_666 3_666 N3 Ni1 N1 C5 127.6(3) no . . 3_666 . N3 Ni1 N1 C1 73.90(18) no 3_666 . 3_666 3_666 N3 Ni1 N1 C5 -52.4(3) no 3_666 . 3_666 . N3 Ni1 N2 C2 106.75(19) no . . . . N3 Ni1 N2 C3 -127.2(2) no . . . . N3 Ni1 N2 C2 -73.25(19) no 3_666 . . . N3 Ni1 N2 C3 52.8(2) no 3_666 . . . N3 Ni1 N2 C2 73.25(19) no . . 3_666 3_666 N3 Ni1 N2 C3 -52.8(2) no . . 3_666 3_666 N3 Ni1 N2 C2 -106.75(19) no 3_666 . 3_666 3_666 N3 Ni1 N2 C3 127.2(2) no 3_666 . 3_666 3_666 Ni1 N1 C1 C2 -40.9(3) no . . . . Ni1 N1 C5 C4 56.9(4) no . . 3_666 3_666 C1 N1 C5 C4 179.2(3) no . . 3_666 3_666 C5 N1 C1 C2 -169.4(3) no 3_666 . . . Ni1 N2 C2 C1 -41.2(4) no . . . . Ni1 N2 C3 C4 55.4(4) no . . . . C2 N2 C3 C4 177.3(4) no . . . . C3 N2 C2 C1 -169.2(4) no . . . . N1 C1 C2 N2 57.0(5) no . . . . N2 C3 C4 C5 -70.0(5) no . . . . C3 C4 C5 N1 70.4(5) no . . . 3_666 C7 C6 C11 C10 1.9(7) no . . . . C11 C6 C7 C8 -1.2(7) no . . . . C7 C6 B1 C12 -134.3(5) no . . . . C7 C6 B1 C18 -18.1(7) no . . . . C7 C6 B1 C24 103.4(5) no . . . . B1 C6 C7 C8 -177.8(4) no . . . . C11 C6 B1 C12 49.4(6) no . . . . C11 C6 B1 C18 165.5(4) no . . . . C11 C6 B1 C24 -72.9(6) no . . . . B1 C6 C11 C10 178.5(4) no . . . . C6 C7 C8 C9 -0.1(8) no . . . . C7 C8 C9 C10 0.9(8) no . . . . C8 C9 C10 C11 -0.3(8) no . . . . C9 C10 C11 C6 -1.2(8) no . . . . C13 C12 C17 C16 -2.5(7) no . . . . C17 C12 C13 C14 2.4(7) no . . . . C13 C12 B1 C6 12.4(6) no . . . . C13 C12 B1 C18 -107.4(5) no . . . . C13 C12 B1 C24 131.6(4) no . . . . B1 C12 C13 C14 178.5(4) no . . . . C17 C12 B1 C6 -171.7(4) no . . . . C17 C12 B1 C18 68.5(5) no . . . . C17 C12 B1 C24 -52.5(5) no . . . . B1 C12 C17 C16 -178.7(4) no . . . . C12 C13 C14 C15 -0.3(8) no . . . . C13 C14 C15 C16 -2.0(8) no . . . . C14 C15 C16 C17 1.9(8) no . . . . C15 C16 C17 C12 0.4(7) no . . . . C19 C18 C23 C22 -0.0(6) no . . . . C23 C18 C19 C20 0.1(6) no . . . . C19 C18 B1 C6 -56.4(5) no . . . . C19 C18 B1 C12 63.9(4) no . . . . C19 C18 B1 C24 -174.9(4) no . . . . B1 C18 C19 C20 -176.2(4) no . . . . C23 C18 B1 C6 127.8(4) no . . . . C23 C18 B1 C12 -111.9(5) no . . . . C23 C18 B1 C24 9.3(6) no . . . . B1 C18 C23 C22 175.9(4) no . . . . C18 C19 C20 C21 0.4(7) no . . . . C19 C20 C21 C22 -0.9(7) no . . . . C20 C21 C22 C23 0.9(6) no . . . . C21 C22 C23 C18 -0.5(7) no . . . . C25 C24 C29 C28 3.4(5) no . . . . C29 C24 C25 C26 -2.8(5) no . . . . C25 C24 B1 C6 114.4(4) no . . . . C25 C24 B1 C12 -7.7(5) no . . . . C25 C24 B1 C18 -124.6(4) no . . . . B1 C24 C25 C26 178.6(3) no . . . . C29 C24 B1 C6 -64.0(4) no . . . . C29 C24 B1 C12 173.9(3) no . . . . C29 C24 B1 C18 56.9(4) no . . . . B1 C24 C29 C28 -178.0(3) no . . . . C24 C25 C26 C27 -0.2(6) no . . . . C25 C26 C27 C28 2.8(6) no . . . . C26 C27 C28 C29 -2.2(6) no . . . . C27 C28 C29 C24 -1.0(6) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Ni1 C1 2.837(4) no . 3_666 Ni1 C2 2.849(4) no . 3_666 Ni1 C3 3.035(4) no . 3_666 Ni1 C4 3.360(4) no . . Ni1 C4 3.360(4) no . 3_666 Ni1 C5 3.031(4) no . . Ni1 C31 3.291(6) no . 3_666 N1 C3 3.156(5) no . 3_666 N2 C5 3.165(6) no . . N3 C1 3.365(5) no . . N3 C2 3.377(7) no . 3_666 N3 C3 3.297(6) no . 3_666 N3 C5 3.274(5) no . 3_666 C6 C9 2.842(5) no . . C6 C13 3.092(7) no . . C6 C19 3.226(6) no . . C6 C29 3.199(6) no . . C7 C10 2.750(6) no . . C7 C18 3.056(5) no . . C7 C19 3.247(6) no . . C8 C11 2.744(6) no . . C11 C12 3.217(6) no . . C11 C13 3.161(7) no . . C11 C24 3.306(5) no . . C12 C15 2.842(7) no . . C12 C19 3.167(6) no . . C12 C25 3.101(7) no . . C13 C16 2.759(6) no . . C14 C17 2.723(7) no . . C17 C18 3.209(6) no . . C17 C24 3.221(7) no . . C17 C25 3.167(8) no . . C18 C21 2.857(6) no . . C18 C29 3.245(7) no . . C19 C22 2.742(6) no . . C20 C23 2.746(8) no . . C23 C24 3.101(6) no . . C23 C29 3.240(7) no . . C24 C27 2.848(7) no . . C25 C28 2.743(7) no . . C26 C29 2.752(6) no . . N1 C26 3.508(5) no . 3_666 N1 C27 3.485(5) no . 3_666 N2 N4 3.291(8) no . . N3 N4 3.446(7) no . . N4 N2 3.291(8) no . . N4 N3 3.446(7) no . . N4 C1 3.324(8) no . . N4 C2 3.366(9) no . . N4 C10 3.467(7) no . . N4 C11 3.472(6) no . . N4 C30 3.268(7) no . . N4 C31 3.122(7) no . . C1 N4 3.324(8) no . . C1 C27 3.553(6) no . 3_666 C2 N4 3.366(9) no . . C3 C10 3.551(8) no . . C10 N4 3.467(7) no . . C10 C3 3.551(8) no . . C11 N4 3.472(6) no . . C19 C32 3.563(8) no . 2_645 C21 C30 3.412(7) no . 1_545 C22 C30 3.560(6) no . 1_545 C26 N1 3.508(5) no . 3_666 C27 N1 3.485(5) no . 3_666 C27 C1 3.553(6) no . 3_666 C30 N4 3.268(7) no . . C30 C21 3.412(7) no . 1_565 C30 C22 3.560(6) no . 1_565 C31 N4 3.122(7) no . . C32 C19 3.563(8) no . 2_655 C32 C32 3.360(7) no . 3_766 Ni1 H1B 3.1181 no . . Ni1 H1B 3.1181 no . 3_666 Ni1 H1 2.4985 no . 3_666 Ni1 H2B 3.1265 no . . Ni1 H2B 3.1265 no . 3_666 Ni1 H2 2.5090 no . 3_666 Ni1 H3A 3.2141 no . . Ni1 H3A 3.2141 no . 3_666 Ni1 H4A 3.5198 no . . Ni1 H4A 3.5198 no . 3_666 Ni1 H5B 3.2012 no . . Ni1 H5B 3.2012 no . 3_666 N1 H2A 3.3017 no . . N1 H2B 2.6737 no . . N1 H2 3.2366 no . . N1 H2 3.2581 no . 3_666 N1 H3A 3.4267 no . 3_666 N1 H4A 2.6014 no . 3_666 N1 H4B 3.3044 no . 3_666 N2 H1A 3.2981 no . . N2 H1B 2.6595 no . . N2 H1 3.2444 no . . N2 H1 3.2456 no . 3_666 N2 H4A 2.6212 no . . N2 H4B 3.3155 no . . N2 H5B 3.4245 no . . N3 H1B 2.9553 no . . N3 H1 2.6140 no . 3_666 N3 H2B 2.9660 no . 3_666 N3 H2 2.6062 no . . N3 H3A 2.7939 no . 3_666 N3 H5B 2.7582 no . 3_666 N3 H30A 3.0660 no . . N3 H30B 3.0570 no . . N3 H30C 3.0534 no . . N4 H32A 3.0373 no . . N4 H32B 3.0571 no . . N4 H32C 3.0400 no . . C1 H2 2.6722 no . . C1 H5A 2.6771 no . 3_666 C1 H5B 2.6654 no . 3_666 C2 H1 2.6807 no . . C2 H3A 2.6582 no . . C2 H3B 2.6971 no . . C3 H1 3.4778 no . 3_666 C3 H2A 2.7744 no . . C3 H2B 2.6223 no . . C3 H5A 3.4057 no . . C3 H5B 2.7340 no . . C4 H1 2.6393 no . 3_666 C4 H2 2.6681 no . . C5 H1A 2.7561 no . 3_666 C5 H1B 2.6055 no . 3_666 C5 H2 3.5051 no . . C5 H3A 2.7364 no . . C5 H3B 3.4040 no . . C6 H8 3.2998 no . . C6 H10 3.3052 no . . C6 H13 2.6999 no . . C6 H19 2.9792 no . . C6 H29 3.0210 no . . C7 H9 3.2581 no . . C7 H11 3.2175 no . . C7 H19 3.0226 no . . C7 H29 3.1744 no . . C8 H10 3.2425 no . . C9 H7 3.2441 no . . C9 H11 3.2453 no . . C10 H8 3.2420 no . . C10 H13 3.5305 no . . C11 H7 3.2188 no . . C11 H9 3.2587 no . . C11 H13 2.6034 no . . C12 H11 2.9435 no . . C12 H14 3.2891 no . . C12 H16 3.3012 no . . C12 H19 3.0335 no . . C12 H25 2.7020 no . . C13 H11 2.8390 no . . C13 H15 3.2688 no . . C13 H17 3.2171 no . . C13 H19 3.2452 no . . C14 H16 3.2271 no . . C15 H13 3.2550 no . . C15 H17 3.2415 no . . C16 H14 3.2240 no . . C16 H25 3.5127 no . . C17 H13 3.2226 no . . C17 H15 3.2569 no . . C17 H25 2.6010 no . . C18 H7 2.6517 no . . C18 H17 3.0821 no . . C18 H20 3.3137 no . . C18 H22 3.2904 no . . C18 H29 3.0347 no . . C19 H7 2.7576 no . . C19 H21 3.2685 no . . C19 H23 3.2332 no . . C20 H22 3.2265 no . . C21 H19 3.2530 no . . C21 H23 3.2493 no . . C22 H20 3.2280 no . . C23 H7 3.5128 no . . C23 H17 3.3892 no . . C23 H19 3.2317 no . . C23 H21 3.2647 no . . C23 H29 3.0318 no . . C24 H11 3.2223 no . . C24 H17 2.9528 no . . C24 H23 2.7050 no . . C24 H26 3.3029 no . . C24 H28 3.2975 no . . C25 H11 3.5860 no . . C25 H17 2.8507 no . . C25 H27 3.2645 no . . C25 H29 3.2296 no . . C26 H28 3.2344 no . . C27 H25 3.2495 no . . C27 H29 3.2511 no . . C28 H23 3.5169 no . . C28 H26 3.2363 no . . C29 H23 2.6701 no . . C29 H25 3.2295 no . . C29 H27 3.2634 no . . C31 H1B 3.3315 no . . C31 H1 3.2976 no . 3_666 C31 H2 3.0910 no . . C31 H3A 3.4064 no . 3_666 C31 H5B 3.2210 no . 3_666 B1 H7 2.8133 no . . B1 H11 2.7730 no . . B1 H13 2.8508 no . . B1 H17 2.7423 no . . B1 H19 2.7593 no . . B1 H23 2.8560 no . . B1 H25 2.8497 no . . B1 H29 2.7502 no . . H1A H1 2.2147 no . . H1A H2A 2.3799 no . . H1A H2B 2.3542 no . . H1A H2 3.5609 no . . H1A H5A 2.5939 no . 3_666 H1A H5B 3.0744 no . 3_666 H1B H1 2.7621 no . . H1B H2A 2.3516 no . . H1B H2B 2.8653 no . . H1B H2 2.5424 no . . H1B H5A 2.8601 no . 3_666 H1B H5B 2.4183 no . 3_666 H1 H2A 3.5670 no . . H1 H2B 2.5603 no . . H1 H2 3.2190 no . 3_666 H1 H4A 2.4074 no . 3_666 H1 H4B 3.4639 no . 3_666 H1 H5A 2.2626 no . 3_666 H1 H5B 2.7675 no . 3_666 H2A H2 2.2314 no . . H2A H3A 3.0676 no . . H2A H3B 2.6229 no . . H2B H2 2.7752 no . . H2B H3A 2.4159 no . . H2B H3B 2.8927 no . . H2 H3A 2.7669 no . . H2 H3B 2.2553 no . . H2 H4A 2.4466 no . . H2 H4B 3.4895 no . . H3A H4A 2.8571 no . . H3A H4B 2.4172 no . . H3A H5A 3.5921 no . . H3A H5B 2.5163 no . . H3B H4A 2.4066 no . . H3B H4B 2.2842 no . . H3B H5B 3.5914 no . . H4A H5A 2.4068 no . . H4A H5B 2.8552 no . . H4B H5A 2.2814 no . . H4B H5B 2.4192 no . . H7 H8 2.3216 no . . H7 H19 2.7426 no . . H7 H29 3.0133 no . . H8 H9 2.3303 no . . H9 H10 2.3407 no . . H10 H11 2.3222 no . . H11 H13 2.4539 no . . H11 H25 3.4578 no . . H13 H14 2.3275 no . . H13 H19 3.1214 no . . H14 H15 2.3133 no . . H15 H16 2.3471 no . . H16 H17 2.3163 no . . H17 H23 3.3258 no . . H17 H25 2.4576 no . . H19 H20 2.3219 no . . H20 H21 2.3329 no . . H21 H22 2.3346 no . . H22 H23 2.3045 no . . H23 H29 2.6310 no . . H25 H26 2.3215 no . . H26 H27 2.3381 no . . H27 H28 2.3355 no . . H28 H29 2.3114 no . . N2 H10 3.3546 no . . N4 H1B 2.5314 no . . N4 H2A 3.0392 no . . N4 H2 2.5051 no . . N4 H10 2.8381 no . . N4 H11 2.8250 no . . N4 H30B 2.6637 no . . N4 H30C 3.5961 no . . C1 H8 3.2704 no . 1_565 C1 H22 3.2904 no . 4_555 C1 H23 3.1697 no . 4_555 C1 H27 3.3104 no . 3_666 C2 H23 3.0824 no . 4_555 C3 H10 3.2578 no . . C3 H28 2.9317 no . 3_656 C3 H29 3.3992 no . 3_656 C4 H4B 3.1156 no . 3_656 C4 H5A 3.4220 no . 3_656 C4 H28 3.2054 no . 3_656 C4 H29 3.3291 no . 3_656 C5 H4B 3.1775 no . 3_656 C5 H8 3.5431 no . 3_656 C5 H29 3.4769 no . 3_656 C6 H4A 3.3918 no . . C7 H5B 3.0872 no . 3_656 C7 H14 3.0162 no . 2_645 C8 H1B 3.3684 no . 1_545 C8 H5A 3.2337 no . 3_656 C8 H5B 3.1674 no . 3_656 C8 H14 3.1696 no . 2_645 C8 H15 3.2609 no . 2_645 C8 H22 3.1488 no . 4_545 C9 H3B 3.3807 no . . C9 H15 3.2598 no . 2_645 C9 H16 3.1632 no . 4_555 C9 H21 3.5203 no . 4_545 C9 H22 3.1311 no . 4_545 C10 H2 3.2458 no . . C10 H3B 2.9112 no . . C10 H4A 3.0960 no . . C10 H16 3.2046 no . 4_555 C11 H2 3.3478 no . . C11 H4A 2.8479 no . . C12 H30A 3.5725 no . . C12 H30B 3.4939 no . . C12 H32B 3.2323 no . 2_645 C13 H30B 3.1286 no . . C13 H32B 3.0479 no . 2_645 C14 H19 3.3817 no . 2_655 C14 H30B 3.2025 no . . C14 H32B 2.8005 no . 2_645 C15 H21 3.1527 no . 1_565 C15 H21 3.2077 no . 3_655 C15 H32B 2.7224 no . 2_645 C16 H9 3.3608 no . 4_454 C16 H10 3.5294 no . 4_454 C16 H21 3.3297 no . 1_565 C16 H21 3.3963 no . 3_655 C16 H30A 3.4502 no . . C16 H32B 2.8377 no . 2_645 C17 H30A 3.4197 no . . C17 H32A 3.3022 no . 4_454 C17 H32B 3.0638 no . 2_645 C18 H30C 3.2937 no . 1_545 C18 H32A 3.2352 no . 4_454 C18 H32C 3.5606 no . 2_645 C19 H14 3.2878 no . 2_645 C19 H30C 3.1004 no . 1_545 C19 H32A 3.3320 no . 4_454 C19 H32C 2.7763 no . 2_645 C20 H16 3.4892 no . 3_655 C20 H30C 2.8754 no . 1_545 C20 H32A 3.2709 no . 4_454 C20 H32C 2.7685 no . 2_645 C21 H9 3.3666 no . 4_444 C21 H15 3.5223 no . 1_545 C21 H15 3.4138 no . 3_655 C21 H16 3.4604 no . 3_655 C21 H30A 3.1536 no . 1_545 C21 H30C 2.8225 no . 1_545 C21 H32A 3.0707 no . 4_454 C21 H32B 3.5446 no . 4_454 C21 H32C 3.5107 no . 2_645 C22 H1A 3.1130 no . 4_454 C22 H8 3.2727 no . 4_444 C22 H9 3.2190 no . 4_444 C22 H27 3.4732 no . 2_545 C22 H30A 3.2560 no . 1_545 C22 H30C 2.9618 no . 1_545 C22 H32A 2.9202 no . 4_454 C23 H1A 3.1339 no . 4_454 C23 H2A 3.2588 no . 4_454 C23 H27 3.5637 no . 2_545 C23 H30C 3.1810 no . 1_545 C23 H32A 2.9891 no . 4_454 C24 H2A 3.5580 no . 4_454 C24 H4A 3.4529 no . . C25 H1 3.1344 no . 3_666 C25 H2A 3.4590 no . 4_454 C25 H30A 3.3074 no . . C26 H1A 3.2543 no . 3_666 C26 H1 2.6773 no . 3_666 C26 H2B 3.4712 no . 3_666 C26 H2B 3.3781 no . 4_454 C26 H3A 3.3731 no . 4_454 C26 H3B 3.4049 no . 4_454 C26 H28 3.2597 no . 2_555 C27 H1A 2.8251 no . 3_666 C27 H1 2.8759 no . 3_666 C27 H2B 3.1190 no . 4_454 C27 H3A 3.5436 no . 4_454 C27 H5A 3.1108 no . . C27 H26 3.5601 no . 2_545 C28 H1 3.4090 no . 3_666 C28 H2B 3.2859 no . 4_454 C28 H3A 3.3873 no . 3_656 C28 H3B 3.4109 no . 3_656 C28 H4B 3.0059 no . 3_656 C28 H5A 2.9187 no . . C28 H26 2.8675 no . 2_545 C29 H3A 3.4000 no . 3_656 C29 H4A 3.3568 no . . C29 H4B 3.1674 no . 3_656 C29 H5A 3.5374 no . . C29 H26 3.5275 no . 2_545 C30 H7 3.5448 no . 1_565 C30 H11 3.5496 no . . C30 H25 3.1019 no . . C31 H11 3.5162 no . . C31 H25 3.2496 no . . C32 H17 3.5117 no . 4_555 C32 H19 3.4117 no . 2_655 C32 H32A 3.0921 no . 3_766 C32 H32C 2.8833 no . 3_766 C33 H1B 3.0065 no . . C33 H2A 3.3212 no . . C33 H2 3.4469 no . . C33 H8 3.4945 no . 1_565 C33 H10 3.2042 no . . C33 H30B 3.4199 no . . H1A C22 3.1130 no . 4_555 H1A C23 3.1339 no . 4_555 H1A C26 3.2543 no . 3_666 H1A C27 2.8251 no . 3_666 H1A H8 3.0698 no . 1_565 H1A H22 2.5007 no . 4_555 H1A H23 2.5278 no . 4_555 H1A H26 3.1718 no . 3_666 H1A H27 2.4183 no . 3_666 H1B N4 2.5314 no . . H1B C8 3.3684 no . 1_565 H1B C33 3.0065 no . . H1B H8 2.6196 no . 1_565 H1B H22 3.2345 no . 4_555 H1B H23 3.5189 no . 4_555 H1 C25 3.1344 no . 3_666 H1 C26 2.6773 no . 3_666 H1 C27 2.8759 no . 3_666 H1 C28 3.4090 no . 3_666 H1 H25 3.5422 no . 3_666 H1 H26 2.8522 no . 3_666 H1 H27 3.1986 no . 3_666 H2A N4 3.0392 no . . H2A C23 3.2588 no . 4_555 H2A C24 3.5580 no . 4_555 H2A C25 3.4590 no . 4_555 H2A C33 3.3212 no . . H2A H10 3.2521 no . . H2A H17 2.9618 no . 4_555 H2A H23 2.5674 no . 4_555 H2B C26 3.4712 no . 3_666 H2B C26 3.3781 no . 4_555 H2B C27 3.1190 no . 4_555 H2B C28 3.2859 no . 4_555 H2B H23 3.1223 no . 4_555 H2B H26 2.8732 no . 3_666 H2B H27 3.3680 no . 4_555 H2 N4 2.5051 no . . H2 C10 3.2458 no . . H2 C11 3.3478 no . . H2 C33 3.4469 no . . H2 H10 2.7617 no . . H2 H11 2.9263 no . . H3A C26 3.3731 no . 4_555 H3A C27 3.5436 no . 4_555 H3A C28 3.3873 no . 3_656 H3A C29 3.4000 no . 3_656 H3A H26 3.1356 no . 4_555 H3A H27 3.4106 no . 4_555 H3A H28 2.7415 no . 3_656 H3A H29 2.7561 no . 3_656 H3B C9 3.3807 no . . H3B C10 2.9112 no . . H3B C26 3.4049 no . 4_555 H3B C28 3.4109 no . 3_656 H3B H9 3.4124 no . . H3B H10 2.5739 no . . H3B H26 3.1325 no . 4_555 H3B H28 2.5122 no . 3_656 H4A C6 3.3918 no . . H4A C10 3.0960 no . . H4A C11 2.8479 no . . H4A C24 3.4529 no . . H4A C29 3.3568 no . . H4A H4B 3.2711 no . 3_656 H4A H5A 3.5725 no . 3_656 H4A H10 3.3057 no . . H4A H11 2.8839 no . . H4A H29 3.5854 no . . H4B C4 3.1156 no . 3_656 H4B C5 3.1775 no . 3_656 H4B C28 3.0059 no . 3_656 H4B C29 3.1674 no . 3_656 H4B H4A 3.2711 no . 3_656 H4B H4B 2.4697 no . 3_656 H4B H5A 2.4911 no . 3_656 H4B H5B 3.5745 no . 3_656 H4B H28 2.5663 no . 3_656 H4B H29 2.8531 no . 3_656 H5A C4 3.4220 no . 3_656 H5A C8 3.2337 no . 3_656 H5A C27 3.1108 no . . H5A C28 2.9187 no . . H5A C29 3.5374 no . . H5A H4A 3.5725 no . 3_656 H5A H4B 2.4911 no . 3_656 H5A H8 3.2181 no . 3_656 H5A H27 3.2670 no . . H5A H28 2.9159 no . . H5B C7 3.0872 no . 3_656 H5B C8 3.1674 no . 3_656 H5B H4B 3.5745 no . 3_656 H5B H7 2.9263 no . 3_656 H5B H8 3.0752 no . 3_656 H5B H29 2.8545 no . 3_656 H7 C30 3.5448 no . 1_545 H7 H5B 2.9263 no . 3_656 H7 H14 3.0063 no . 2_645 H7 H30C 2.7541 no . 1_545 H8 C1 3.2704 no . 1_545 H8 C5 3.5431 no . 3_656 H8 C22 3.2727 no . 4_545 H8 C33 3.4945 no . 1_545 H8 H1A 3.0698 no . 1_545 H8 H1B 2.6196 no . 1_545 H8 H5A 3.2181 no . 3_656 H8 H5B 3.0752 no . 3_656 H8 H14 3.2680 no . 2_645 H8 H15 3.2895 no . 2_645 H8 H21 3.5618 no . 4_545 H8 H22 2.5478 no . 4_545 H8 H32B 3.4386 no . 1_545 H9 C16 3.3608 no . 4_555 H9 C21 3.3666 no . 4_545 H9 C22 3.2190 no . 4_545 H9 H3B 3.4124 no . . H9 H15 3.2774 no . 2_645 H9 H16 2.7535 no . 4_555 H9 H21 2.8424 no . 4_545 H9 H22 2.5160 no . 4_545 H10 N2 3.3546 no . . H10 N4 2.8381 no . . H10 C3 3.2578 no . . H10 C16 3.5294 no . 4_555 H10 C33 3.2042 no . . H10 H2A 3.2521 no . . H10 H2 2.7617 no . . H10 H3B 2.5739 no . . H10 H4A 3.3057 no . . H10 H16 2.8357 no . 4_555 H10 H17 3.0462 no . 4_555 H11 N4 2.8250 no . . H11 C30 3.5496 no . . H11 C31 3.5162 no . . H11 H2 2.9263 no . . H11 H4A 2.8839 no . . H11 H30B 2.8934 no . . H13 H19 3.4484 no . 2_655 H13 H20 2.9829 no . 2_655 H13 H30B 3.3769 no . . H14 C7 3.0162 no . 2_655 H14 C8 3.1696 no . 2_655 H14 C19 3.2878 no . 2_655 H14 H7 3.0063 no . 2_655 H14 H8 3.2680 no . 2_655 H14 H19 2.5417 no . 2_655 H14 H30B 3.4869 no . . H14 H32B 3.2756 no . 2_645 H15 C8 3.2609 no . 2_655 H15 C9 3.2598 no . 2_655 H15 C21 3.5223 no . 1_565 H15 C21 3.4138 no . 3_655 H15 H8 3.2895 no . 2_655 H15 H9 3.2774 no . 2_655 H15 H15 3.4526 no . 3_665 H15 H16 3.2362 no . 3_665 H15 H20 3.3046 no . 1_565 H15 H21 2.7960 no . 1_565 H15 H21 2.6570 no . 3_655 H15 H32B 3.1861 no . 2_645 H16 C9 3.1632 no . 4_454 H16 C10 3.2046 no . 4_454 H16 C20 3.4892 no . 3_655 H16 C21 3.4604 no . 3_655 H16 H9 2.7535 no . 4_454 H16 H10 2.8357 no . 4_454 H16 H15 3.2362 no . 3_665 H16 H20 3.0625 no . 3_655 H16 H21 3.1435 no . 1_565 H16 H21 3.0096 no . 3_655 H16 H32B 3.3311 no . 2_645 H16 H32C 3.4021 no . 4_454 H17 C32 3.5117 no . 4_454 H17 H2A 2.9618 no . 4_454 H17 H10 3.0462 no . 4_454 H17 H32A 2.9443 no . 4_454 H17 H32C 3.5387 no . 4_454 H19 C14 3.3817 no . 2_645 H19 C32 3.4117 no . 2_645 H19 H13 3.4484 no . 2_645 H19 H14 2.5417 no . 2_645 H19 H32B 3.3978 no . 2_645 H19 H32C 2.8205 no . 2_645 H20 H13 2.9829 no . 2_645 H20 H15 3.3046 no . 1_545 H20 H16 3.0625 no . 3_655 H20 H30C 3.3336 no . 1_545 H20 H32C 2.8188 no . 2_645 H21 C9 3.5203 no . 4_444 H21 C15 3.1527 no . 1_545 H21 C15 3.2077 no . 3_655 H21 C16 3.3297 no . 1_545 H21 C16 3.3963 no . 3_655 H21 H8 3.5618 no . 4_444 H21 H9 2.8424 no . 4_444 H21 H15 2.7960 no . 1_545 H21 H15 2.6570 no . 3_655 H21 H16 3.1435 no . 1_545 H21 H16 3.0096 no . 3_655 H21 H30A 3.1908 no . 1_545 H21 H30C 3.2681 no . 1_545 H21 H32A 3.5550 no . 4_454 H22 C1 3.2904 no . 4_454 H22 C8 3.1488 no . 4_444 H22 C9 3.1311 no . 4_444 H22 H1A 2.5007 no . 4_454 H22 H1B 3.2345 no . 4_454 H22 H8 2.5478 no . 4_444 H22 H9 2.5160 no . 4_444 H22 H27 2.9291 no . 2_545 H22 H30A 3.3419 no . 1_545 H22 H30C 3.4589 no . 1_545 H22 H32A 3.3436 no . 4_454 H23 C1 3.1697 no . 4_454 H23 C2 3.0824 no . 4_454 H23 H1A 2.5278 no . 4_454 H23 H1B 3.5189 no . 4_454 H23 H2A 2.5674 no . 4_454 H23 H2B 3.1223 no . 4_454 H23 H27 3.0973 no . 2_545 H23 H32A 3.4366 no . 4_454 H25 C30 3.1019 no . . H25 C31 3.2496 no . . H25 H1 3.5422 no . 3_666 H25 H30A 2.4361 no . . H25 H30B 3.2878 no . . H26 C27 3.5601 no . 2_555 H26 C28 2.8675 no . 2_555 H26 C29 3.5275 no . 2_555 H26 H1A 3.1718 no . 3_666 H26 H1 2.8522 no . 3_666 H26 H2B 2.8732 no . 3_666 H26 H3A 3.1356 no . 4_454 H26 H3B 3.1325 no . 4_454 H26 H28 2.3999 no . 2_555 H26 H29 3.5814 no . 2_555 H27 C1 3.3104 no . 3_666 H27 C22 3.4732 no . 2_555 H27 C23 3.5637 no . 2_555 H27 H1A 2.4183 no . 3_666 H27 H1 3.1986 no . 3_666 H27 H2B 3.3680 no . 4_454 H27 H3A 3.4106 no . 4_454 H27 H5A 3.2670 no . . H27 H22 2.9291 no . 2_555 H27 H23 3.0973 no . 2_555 H28 C3 2.9317 no . 3_656 H28 C4 3.2054 no . 3_656 H28 C26 3.2597 no . 2_545 H28 H3A 2.7415 no . 3_656 H28 H3B 2.5122 no . 3_656 H28 H4B 2.5663 no . 3_656 H28 H5A 2.9159 no . . H28 H26 2.3999 no . 2_545 H29 C3 3.3992 no . 3_656 H29 C4 3.3291 no . 3_656 H29 C5 3.4769 no . 3_656 H29 H3A 2.7561 no . 3_656 H29 H4A 3.5854 no . . H29 H4B 2.8531 no . 3_656 H29 H5B 2.8545 no . 3_656 H29 H26 3.5814 no . 2_545 H30A C12 3.5725 no . . H30A C16 3.4502 no . . H30A C17 3.4197 no . . H30A C21 3.1536 no . 1_565 H30A C22 3.2560 no . 1_565 H30A C25 3.3074 no . . H30A H21 3.1908 no . 1_565 H30A H22 3.3419 no . 1_565 H30A H25 2.4361 no . . H30B N4 2.6637 no . . H30B C12 3.4939 no . . H30B C13 3.1286 no . . H30B C14 3.2025 no . . H30B C33 3.4199 no . . H30B H11 2.8934 no . . H30B H13 3.3769 no . . H30B H14 3.4869 no . . H30B H25 3.2878 no . . H30C N4 3.5961 no . . H30C C18 3.2937 no . 1_565 H30C C19 3.1004 no . 1_565 H30C C20 2.8754 no . 1_565 H30C C21 2.8225 no . 1_565 H30C C22 2.9618 no . 1_565 H30C C23 3.1810 no . 1_565 H30C H7 2.7541 no . 1_565 H30C H20 3.3336 no . 1_565 H30C H21 3.2681 no . 1_565 H30C H22 3.4589 no . 1_565 H32A C17 3.3022 no . 4_555 H32A C18 3.2352 no . 4_555 H32A C19 3.3320 no . 4_555 H32A C20 3.2709 no . 4_555 H32A C21 3.0707 no . 4_555 H32A C22 2.9202 no . 4_555 H32A C23 2.9891 no . 4_555 H32A C32 3.0921 no . 3_766 H32A H17 2.9443 no . 4_555 H32A H21 3.5550 no . 4_555 H32A H22 3.3436 no . 4_555 H32A H23 3.4366 no . 4_555 H32A H32A 3.1236 no . 3_766 H32A H32B 3.2590 no . 3_766 H32A H32C 2.4389 no . 3_766 H32B C12 3.2323 no . 2_655 H32B C13 3.0479 no . 2_655 H32B C14 2.8005 no . 2_655 H32B C15 2.7224 no . 2_655 H32B C16 2.8377 no . 2_655 H32B C17 3.0638 no . 2_655 H32B C21 3.5446 no . 4_555 H32B H8 3.4386 no . 1_565 H32B H14 3.2756 no . 2_655 H32B H15 3.1861 no . 2_655 H32B H16 3.3311 no . 2_655 H32B H19 3.3978 no . 2_655 H32B H32A 3.2590 no . 3_766 H32B H32C 3.0617 no . 3_766 H32C C18 3.5606 no . 2_655 H32C C19 2.7763 no . 2_655 H32C C20 2.7685 no . 2_655 H32C C21 3.5107 no . 2_655 H32C C32 2.8833 no . 3_766 H32C H16 3.4021 no . 4_555 H32C H17 3.5387 no . 4_555 H32C H19 2.8205 no . 2_655 H32C H20 2.8188 no . 2_655 H32C H32A 2.4389 no . 3_766 H32C H32B 3.0617 no . 3_766 H32C H32C 2.6946 no . 3_766 #============================================================================== #============================================================================== # 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 #==============================================================================