# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Michito Yoshizawa' _publ_contact_author_email yoshizawa.m.ac@m.titech.ac.jp _publ_contact_author_fax +81-45-924-5230 _publ_contact_author_phone +81-45-924-5284 _publ_contact_author_address ; 4259 Nagatsuta, Midori-ku, Yokohama 226-8503, Japan ; _publ_section_title ; A Highly Fluorescent M2L4 Molecular Capsule with an Anthracene Shell ; _publ_section_references ; Rigaku (2006). RAPID AUTO. Version 2.40. Rigaku Corporation, Tokyo, Japan. Rigaku (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, R. Spagna (2005) SIR2004 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. ; # Attachment '- sc0663b_cc.cif' #============================================================================== #TrackingRef '- sc0663b_cc.cif' #============================================================================== _audit_creation_date 2010-11-09 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? loop_ _publ_author_name 'Zhiou Li' N.Kishi K.Hasegawa M.Akita M.Yoshizawa #============================================================================== data_sc0663b _database_code_depnum_ccdc_archive 'CCDC 800615' #TrackingRef '- sc0663b_cc.cif' #============================================================================== # VALIDATION REPLY FORM _vrf_PLAT430_sc0663b ; PROBLEM: Short Inter D...A Contact O15A .. O73 .. 1.85 Ang. PROBLEM: Short Inter D...A Contact O15A .. O15A .. 1.93 Ang. PROBLEM: Short Inter D...A Contact O15A .. O15A .. 1.93 Ang. PROBLEM: Short Inter D...A Contact O15A .. O71 .. 2.28 Ang. PROBLEM: Short Inter D...A Contact O15B .. O81 .. 2.34 Ang. PROBLEM: Short Inter D...A Contact O16A .. O71 .. 1.21 Ang. PROBLEM: Short Inter D...A Contact O16A .. O73 .. 1.60 Ang. PROBLEM: Short Inter D...A Contact O16A .. O17B .. 2.51 Ang. PROBLEM: Short Inter D...A Contact O16B .. O81 .. 0.48 Ang. PROBLEM: Short Inter D...A Contact O17A .. O71 .. 1.63 Ang. PROBLEM: Short Inter D...A Contact O17A .. O18A .. 2.10 Ang. PROBLEM: Short Inter D...A Contact O17B .. O81 .. 2.02 Ang. PROBLEM: Short Inter D...A Contact O18A .. O73 .. 1.19 Ang. PROBLEM: Short Inter D...A Contact O18A .. O71 .. 1.40 Ang. PROBLEM: Short Inter D...A Contact O18A .. O75 .. 2.40 Ang. PROBLEM: Short Inter D...A Contact O18B .. O81 .. 2.30 Ang. PROBLEM: Short Inter D...A Contact O71 .. O75 .. 1.00 Ang. PROBLEM: Short Inter D...A Contact O73 .. O75 .. 1.98 Ang. PROBLEM: Short Inter D...A Contact O79 .. O81 .. 1.43 Ang. RESPONSE: The short contact calculated among the perchlorates and methanols (Cl3A-O15A-O16A-O17A-O18A, C72-O71, C74-O73, and C76-O75 or Cl3B-O15B-O16B-O17B-O18B, C78-O77, C80-O79, and C82-O81) disordered at the four locations around 4-fold axis. ; # CHEMICAL DATA _chemical_formula_sum 'C234 H249 Cl4 N9 Ni2 O59' _chemical_formula_moiety 'C224 H208 N8 Ni2 O32, 4(Cl O4), 8(C H4 O), C2 H3 N, 3(H2 O)' _chemical_formula_weight 4390.78 _chemical_melting_point ? _chemical_absolute_configuration ad #============================================================================== # CRYSTAL DATA _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4 n c' _symmetry_space_group_name_Hall 'P 4 -2n' _symmetry_Int_Tables_number 104 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -Y,+X,+Z 3 -X,-Y,+Z 4 +Y,-X,+Z 5 1/2-X,1/2+Y,1/2+Z 6 1/2+Y,1/2+X,1/2+Z 7 1/2+X,1/2-Y,1/2+Z 8 1/2-Y,1/2-X,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 19.4133(4) _cell_length_b 19.4133(4) _cell_length_c 29.968(2) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 11294.4(9) _cell_formula_units_Z 2 _cell_measurement_reflns_used 96167 _cell_measurement_theta_min 2.95 _cell_measurement_theta_max 68.20 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.291 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4624.00 _exptl_absorpt_coefficient_mu 1.333 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.552 _exptl_absorpt_correction_T_max 0.875 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_measurement_device_type 'Rigaku VariMax with RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 124070 _diffrn_reflns_av_R_equivalents 0.0448 _diffrn_reflns_theta_max 68.24 _diffrn_reflns_theta_full 68.24 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _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). The minor error messages are derived from disordered perchlorate ions and methanol molecules. However, the framework of the capsule structure was able to be definitely determined. One of four perchlorate ions were disordered at two positions with the following occupancy factors: Cl3A-O15A-O16A-O17A-O18A : Cl3B-O15B-O16B-O17B-O18B = 0.125 : 0.125. Six methanol molecules were found with the following occupancy factors: C72-O71 : C74-O73 : C76-O75 : C78-O77 : C80-O79 : C82-O81 = 0.25 : 0.25 : 0.125 : 0.50 : 0.125 : 0.25. ; _reflns_number_total 10352 _reflns_number_gt 8192 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0573 _refine_ls_wR_factor_ref 0.1606 _refine_ls_number_restraints 43 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 10352 _refine_ls_number_parameters 745 _refine_ls_goodness_of_fit_ref 0.981 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1140P)^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 0.592 _refine_diff_density_min -0.603 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 5061 Friedel Pairs' _refine_ls_abs_structure_Flack -0.01(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.018 0.009 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.031 0.018 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ni Ni -3.003 0.509 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.049 0.032 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.364 0.702 ; 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 Ni(1) Ni 0.5000 0.5000 0.40908(3) 0.0478(3) Uani 1.0 2 d S . . Ni(2) Ni 0.5000 0.5000 -0.04110(3) 0.0487(3) Uani 1.0 2 d S . . Cl(1) Cl 0.5000 1.0000 0.40426(5) 0.0733(4) Uani 1.0 4 d SGU . . Cl(2) Cl 0.5000 0.5000 0.68435(6) 0.0651(4) Uani 1.0 2 d . . . Cl(3A) Cl 0.3887(11) 0.5582(11) 0.1207(7) 0.175(8) Uiso 0.1250 8 d PGU A 1 Cl(3B) Cl 0.3397(9) 0.4499(9) 0.2404(6) 0.136(6) Uiso 0.1250 8 d PGU B 1 O(1) O 0.23931(14) 0.50875(16) 0.46454(9) 0.0758(8) Uani 1.0 8 d . . . O(2) O 0.15945(18) 0.52858(16) 0.54305(11) 0.0867(9) Uani 1.0 8 d . . . O(3) O 0.17803(14) 0.84187(14) 0.25631(8) 0.0637(7) Uani 1.0 8 d . . . O(4) O 0.11862(17) 0.91780(14) 0.33881(8) 0.0742(8) Uani 1.0 8 d . . . O(5) O 0.22764(14) 0.89096(14) 0.10090(7) 0.0681(7) Uani 1.0 8 d . . . O(6) O 0.1330(3) 0.9241(3) 0.02562(12) 0.1090(12) Uani 1.0 8 d . . . O(7) O 0.56260(14) 0.74345(12) -0.11082(8) 0.0655(7) Uani 1.0 8 d . . . O(8) O 0.52314(18) 0.79299(18) -0.19827(9) 0.0849(9) Uani 1.0 8 d . . . O(9) O 0.51735(17) 0.94162(16) 0.37610(11) 0.0848(9) Uani 1.0 8 d . . . O(10) O 0.55804(16) 1.01710(19) 0.43128(11) 0.0917(10) Uani 1.0 8 d . . . O(11) O 0.5000(8) 0.5000(4) 0.73065(6) 0.0598(12) Uiso 1.0 2 d SGU . . O(12) O 0.5085(7) 0.57156(11) 0.6729(3) 0.0363(16) Uiso 0.2500 8 d PGU . . O(13) O 0.4387(6) 0.4738(7) 0.6633(5) 0.141(7) Uiso 0.2500 8 d PGU . . O(14) O 0.5589(6) 0.4616(6) 0.6691(5) 0.087(4) Uiso 0.2500 8 d PGU . . O(15A) O 0.4395(19) 0.536(2) 0.1526(12) 0.21(2) Uiso 0.1250 8 d PGU A 1 O(15B) O 0.336(2) 0.458(3) 0.2881(7) 0.206(16) Uiso 0.1250 8 d PGU B 1 O(16A) O 0.3222(14) 0.561(2) 0.1418(13) 0.171(17) Uiso 0.1250 8 d PGU A 1 O(16B) O 0.4014(12) 0.4128(16) 0.2286(10) 0.080(8) Uiso 0.1250 8 d PGU B 1 O(17A) O 0.3862(19) 0.5101(16) 0.0842(10) 0.115(12) Uiso 0.1250 8 d PGU A 1 O(17B) O 0.341(2) 0.5168(12) 0.2197(13) 0.175(14) Uiso 0.1250 8 d PGU B 1 O(18A) O 0.407(3) 0.6254(13) 0.1040(13) 0.176(17) Uiso 0.1250 8 d PGU A 1 O(18B) O 0.2804(12) 0.4122(19) 0.2250(15) 0.232(17) Uiso 0.1250 8 d PGU B 1 O(19) O 0.5000 0.5000 0.33725(16) 0.0528(11) Uani 1.0 2 d S . . O(20) O 0.5000 0.5000 0.03397(16) 0.0485(10) Uani 1.0 2 d S . . O(21) O 0.5000 0.5000 -0.11332(16) 0.0595(12) Uani 1.0 2 d S . . O(22A) O 0.5000 1.0000 0.2811(4) 0.129(6) Uani 0.4000 4 d SPD C 1 O(22B) O 0.5465(7) 1.0148(7) 0.1997(4) 0.128(6) Uani 0.3000 8 d PD C 2 O(71) O 0.5778(14) 0.6467(14) 0.1085(9) 0.093(11) Uiso 0.2500 8 d PD A 2 O(73) O 0.3871(15) 0.3863(14) 0.1406(10) 0.175(10) Uiso 0.2500 8 d PD A 3 O(75) O 0.650(4) 0.473(4) 0.114(2) 0.19(2) Uiso 0.1250 8 d PD A 4 O(77) O 0.4916(5) 0.6085(5) 0.2823(3) 0.116(3) Uiso 0.5000 8 d PD B 2 O(79) O 0.5351(17) 0.3955(16) 0.2382(12) 0.094(8) Uiso 0.1250 8 d PD B 3 O(81) O 0.6043(15) 0.6084(17) 0.2356(11) 0.162(12) Uiso 0.2500 8 d PD B 4 N(1) N 0.39903(14) 0.53857(14) 0.40795(9) 0.0529(6) Uani 1.0 8 d . . . N(2) N 0.49739(14) 0.60890(14) -0.04185(9) 0.0504(6) Uani 1.0 8 d . . . N(3) N 0.5000 0.5000 0.47779(16) 0.0459(12) Uani 1.0 2 d SD . . C(1) C 0.34991(19) 0.5152(2) 0.43608(11) 0.0577(9) Uani 1.0 8 d . . . C(2) C 0.28163(19) 0.5366(3) 0.43369(11) 0.0636(9) Uani 1.0 8 d . . . C(3) C 0.2627(2) 0.5832(3) 0.40087(12) 0.0673(10) Uani 1.0 8 d . . . C(4) C 0.3129(2) 0.6072(2) 0.37184(11) 0.0617(9) Uani 1.0 8 d . . . C(5) C 0.3793(2) 0.58447(19) 0.37676(11) 0.0574(8) Uani 1.0 8 d . . . C(6) C 0.1677(2) 0.5320(3) 0.46453(15) 0.0852(14) Uani 1.0 8 d . . . C(7) C 0.1342(3) 0.4985(3) 0.5032(3) 0.1011(18) Uani 1.0 8 d . . . C(8) C 0.1316(5) 0.4955(3) 0.5810(3) 0.140(3) Uani 1.0 8 d . . . C(9) C 0.2957(2) 0.6547(2) 0.33412(11) 0.0627(9) Uani 1.0 8 d . . . C(10) C 0.2597(2) 0.6280(2) 0.29722(12) 0.0643(10) Uani 1.0 8 d . . . C(11) C 0.2350(3) 0.5590(3) 0.29590(14) 0.0784(12) Uani 1.0 8 d . . . C(12) C 0.2006(4) 0.5339(3) 0.26004(18) 0.0987(16) Uani 1.0 8 d . . . C(13) C 0.1884(4) 0.5784(3) 0.22291(16) 0.1016(17) Uani 1.0 8 d . . . C(14) C 0.2108(3) 0.6429(3) 0.22261(14) 0.0798(12) Uani 1.0 8 d . . . C(15) C 0.2484(2) 0.6721(3) 0.25881(12) 0.0649(10) Uani 1.0 8 d . . . C(16) C 0.2743(2) 0.7385(2) 0.25805(12) 0.0618(9) Uani 1.0 8 d . . . C(17) C 0.3115(3) 0.7649(3) 0.29505(12) 0.0674(10) Uani 1.0 8 d . . . C(18) C 0.3381(3) 0.8333(3) 0.29568(15) 0.0760(11) Uani 1.0 8 d . . . C(19) C 0.3738(3) 0.8586(3) 0.33135(17) 0.0899(14) Uani 1.0 8 d . . . C(20) C 0.3826(3) 0.8173(3) 0.36984(16) 0.0920(15) Uani 1.0 8 d . . . C(21) C 0.3571(3) 0.7518(3) 0.37106(14) 0.0784(12) Uani 1.0 8 d . . . C(22) C 0.3213(2) 0.7225(2) 0.33401(12) 0.0631(9) Uani 1.0 8 d . . . C(23) C 0.2637(2) 0.7822(2) 0.21752(12) 0.0615(9) Uani 1.0 8 d . . . C(24) C 0.2135(2) 0.8339(2) 0.21724(11) 0.0619(9) Uani 1.0 8 d . . . C(25) C 0.20051(19) 0.8717(2) 0.17876(12) 0.0618(9) Uani 1.0 8 d . . . C(26) C 0.2377(2) 0.8574(2) 0.13978(12) 0.0639(9) Uani 1.0 8 d . . . C(27) C 0.2887(2) 0.8064(2) 0.13950(12) 0.0651(9) Uani 1.0 8 d . . . C(28) C 0.3003(2) 0.7706(2) 0.17864(12) 0.0673(10) Uani 1.0 8 d . . . C(29) C 0.1229(2) 0.8913(2) 0.25786(12) 0.0623(9) Uani 1.0 8 d . . . C(30) C 0.0857(2) 0.8843(2) 0.30175(11) 0.0609(9) Uani 1.0 8 d . . . C(31) C 0.1822(3) 0.8844(3) 0.35219(14) 0.0821(13) Uani 1.0 8 d . . . C(32) C 0.1766(3) 0.9449(3) 0.10009(14) 0.0866(14) Uani 1.0 8 d . . . C(33) C 0.1729(4) 0.9699(3) 0.05282(15) 0.0962(16) Uani 1.0 8 d . . . C(34) C 0.1736(6) 0.8697(4) 0.0067(3) 0.145(4) Uani 1.0 8 d . . . C(35) C 0.32969(19) 0.78877(19) 0.09806(11) 0.0597(9) Uani 1.0 8 d . . . C(36) C 0.29853(19) 0.74937(19) 0.06428(12) 0.0602(9) Uani 1.0 8 d . . . C(37) C 0.2286(2) 0.7281(2) 0.06638(13) 0.0630(9) Uani 1.0 8 d . . . C(38) C 0.1987(2) 0.6934(2) 0.03218(14) 0.0682(10) Uani 1.0 8 d . . . C(39) C 0.23692(19) 0.6770(2) -0.00660(14) 0.0654(9) Uani 1.0 8 d . . . C(40) C 0.3046(2) 0.6939(2) -0.00965(14) 0.0638(9) Uani 1.0 8 d . . . C(41) C 0.33892(19) 0.72970(19) 0.02537(12) 0.0580(8) Uani 1.0 8 d . . . C(42) C 0.40928(18) 0.74604(18) 0.02345(11) 0.0554(8) Uani 1.0 8 d . . . C(43) C 0.43931(19) 0.78723(19) 0.05708(11) 0.0589(9) Uani 1.0 8 d . . . C(44) C 0.50979(18) 0.8077(2) 0.05637(13) 0.0635(10) Uani 1.0 8 d . . . C(45) C 0.5376(3) 0.8496(3) 0.08732(13) 0.0712(10) Uani 1.0 8 d . . . C(46) C 0.4960(2) 0.8760(3) 0.12255(14) 0.0674(10) Uani 1.0 8 d . . . C(47) C 0.4293(2) 0.8546(2) 0.12683(11) 0.0648(10) Uani 1.0 8 d . . . C(48) C 0.3975(2) 0.80957(19) 0.09439(11) 0.0599(9) Uani 1.0 8 d . . . C(49) C 0.53054(18) 0.64522(18) -0.07328(10) 0.0525(8) Uani 1.0 8 d . . . C(50) C 0.52698(19) 0.71586(19) -0.07616(11) 0.0561(8) Uani 1.0 8 d . . . C(51) C 0.48740(18) 0.75282(18) -0.04509(11) 0.0549(8) Uani 1.0 8 d . . . C(52) C 0.45284(17) 0.71497(18) -0.01223(10) 0.0532(8) Uani 1.0 8 d . . . C(53) C 0.45913(18) 0.64359(18) -0.01231(11) 0.0556(8) Uani 1.0 8 d . . . C(54) C 0.5521(3) 0.81478(19) -0.12290(13) 0.0717(11) Uani 1.0 8 d . . . C(55) C 0.5743(3) 0.8224(3) -0.17086(14) 0.0784(12) Uani 1.0 8 d . . . C(56) C 0.5411(4) 0.7928(3) -0.24435(15) 0.0951(15) Uani 1.0 8 d . . . C(57) C 0.5000 0.5000 0.5155(3) 0.089(3) Uani 1.0 2 d SD . . C(58) C 0.5000 0.5000 0.5645(3) 0.148(6) Uani 1.0 2 d SD . . C(60) C 0.5000 1.0000 0.2348(3) 0.155(6) Uani 1.0 4 d SD . . C(72) C 0.5410(16) 0.6059(14) 0.0768(8) 0.103(7) Uiso 0.2500 8 d PD A 2 C(74) C 0.425(3) 0.340(3) 0.1116(17) 0.12(3) Uiso 0.2500 8 d PD A 3 C(76) C 0.640(3) 0.424(3) 0.0780(17) 0.101(13) Uiso 0.1250 8 d PD A 4 C(78) C 0.4373(7) 0.6298(8) 0.2525(5) 0.102(4) Uiso 0.5000 8 d PD B 2 C(80) C 0.549(4) 0.328(2) 0.220(3) 0.122(19) Uiso 0.1250 8 d PD B 3 C(82) C 0.598(3) 0.547(2) 0.2092(16) 0.176(15) Uiso 0.2500 8 d PD B 4 H(1) H 0.3625 0.4828 0.4584 0.0692 Uiso 1.0 8 calc R . . H(3) H 0.2163 0.5983 0.3983 0.0808 Uiso 1.0 8 calc R . . H(5) H 0.4134 0.6021 0.3571 0.0689 Uiso 1.0 8 calc R . . H(6A) H 0.1445 0.5183 0.4365 0.1022 Uiso 1.0 8 calc R . . H(6B) H 0.1654 0.5827 0.4674 0.1022 Uiso 1.0 8 calc R . . H(7A) H 0.0837 0.5046 0.5014 0.1213 Uiso 1.0 8 calc R . . H(7B) H 0.1444 0.4485 0.5031 0.1213 Uiso 1.0 8 calc R . . H(8A) H 0.1387 0.4456 0.5785 0.1675 Uiso 1.0 8 calc R . . H(8B) H 0.0821 0.5052 0.5828 0.1675 Uiso 1.0 8 calc R . . H(8C) H 0.1545 0.5126 0.6079 0.1675 Uiso 1.0 8 calc R . . H(11) H 0.2428 0.5298 0.3208 0.0941 Uiso 1.0 8 calc R . . H(12) H 0.1849 0.4875 0.2596 0.1184 Uiso 1.0 8 calc R . . H(13) H 0.1636 0.5614 0.1979 0.1219 Uiso 1.0 8 calc R . . H(14) H 0.2014 0.6707 0.1973 0.0957 Uiso 1.0 8 calc R . . H(18) H 0.3307 0.8622 0.2705 0.0912 Uiso 1.0 8 calc R . . H(19) H 0.3927 0.9037 0.3303 0.1078 Uiso 1.0 8 calc R . . H(20) H 0.4063 0.8353 0.3950 0.1104 Uiso 1.0 8 calc R . . H(21) H 0.3634 0.7249 0.3972 0.0941 Uiso 1.0 8 calc R . . H(25) H 0.1666 0.9070 0.1789 0.0741 Uiso 1.0 8 calc R . . H(28) H 0.3352 0.7362 0.1789 0.0807 Uiso 1.0 8 calc R . . H(29A) H 0.0906 0.8831 0.2329 0.0747 Uiso 1.0 8 calc R . . H(29B) H 0.1417 0.9385 0.2548 0.0747 Uiso 1.0 8 calc R . . H(30A) H 0.0388 0.9036 0.2984 0.0731 Uiso 1.0 8 calc R . . H(30B) H 0.0809 0.8347 0.3088 0.0731 Uiso 1.0 8 calc R . . H(31A) H 0.2188 0.8960 0.3309 0.0985 Uiso 1.0 8 calc R . . H(31B) H 0.1755 0.8343 0.3527 0.0985 Uiso 1.0 8 calc R . . H(31C) H 0.1954 0.9002 0.3821 0.0985 Uiso 1.0 8 calc R . . H(32A) H 0.1902 0.9829 0.1203 0.1039 Uiso 1.0 8 calc R . . H(32B) H 0.1313 0.9269 0.1098 0.1039 Uiso 1.0 8 calc R . . H(33A) H 0.1518 1.0164 0.0522 0.1154 Uiso 1.0 8 calc R . . H(33B) H 0.2200 0.9737 0.0405 0.1154 Uiso 1.0 8 calc R . . H(34A) H 0.2028 0.8494 0.0299 0.1744 Uiso 1.0 8 calc R . . H(34B) H 0.2027 0.8884 -0.0171 0.1744 Uiso 1.0 8 calc R . . H(34C) H 0.1432 0.8343 -0.0056 0.1744 Uiso 1.0 8 calc R . . H(37) H 0.2023 0.7383 0.0923 0.0757 Uiso 1.0 8 calc R . . H(38) H 0.1517 0.6800 0.0343 0.0818 Uiso 1.0 8 calc R . . H(39) H 0.2150 0.6539 -0.0307 0.0785 Uiso 1.0 8 calc R . . H(40) H 0.3297 0.6815 -0.0357 0.0766 Uiso 1.0 8 calc R . . H(44) H 0.5384 0.7910 0.0330 0.0762 Uiso 1.0 8 calc R . . H(45) H 0.5850 0.8615 0.0857 0.0854 Uiso 1.0 8 calc R . . H(46) H 0.5146 0.9085 0.1430 0.0809 Uiso 1.0 8 calc R . . H(47) H 0.4031 0.8697 0.1518 0.0778 Uiso 1.0 8 calc R . . H(49) H 0.5577 0.6211 -0.0945 0.0629 Uiso 1.0 8 calc R . . H(51) H 0.4842 0.8016 -0.0463 0.0659 Uiso 1.0 8 calc R . . H(53) H 0.4350 0.6181 0.0098 0.0667 Uiso 1.0 8 calc R . . H(54A) H 0.5799 0.8452 -0.1034 0.0860 Uiso 1.0 8 calc R . . H(54B) H 0.5029 0.8274 -0.1196 0.0860 Uiso 1.0 8 calc R . . H(55A) H 0.5802 0.8717 -0.1783 0.0941 Uiso 1.0 8 calc R . . H(55B) H 0.6188 0.7987 -0.1757 0.0941 Uiso 1.0 8 calc R . . H(56A) H 0.5848 0.7684 -0.2484 0.1141 Uiso 1.0 8 calc R . . H(56B) H 0.5459 0.8404 -0.2549 0.1141 Uiso 1.0 8 calc R . . H(56C) H 0.5049 0.7696 -0.2615 0.1141 Uiso 1.0 8 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 Ni(1) 0.0508(4) 0.0508(4) 0.0418(6) 0.0000 0.0000 0.0000 Ni(2) 0.0525(4) 0.0525(4) 0.0411(5) 0.0000 0.0000 0.0000 Cl(1) 0.0609(8) 0.0806(9) 0.0784(9) -0.0008(7) 0.0000 0.0000 Cl(2) 0.0766(7) 0.0766(7) 0.0419(7) 0.0000 0.0000 0.0000 O(1) 0.0596(15) 0.109(3) 0.0589(15) -0.0006(14) 0.0073(13) 0.0031(14) O(2) 0.103(3) 0.0751(18) 0.082(2) 0.0017(17) 0.0360(17) 0.0061(16) O(3) 0.0720(16) 0.0750(16) 0.0442(12) 0.0194(13) 0.0051(11) 0.0022(11) O(4) 0.104(3) 0.0705(16) 0.0481(13) -0.0178(16) 0.0088(14) -0.0040(12) O(5) 0.0861(18) 0.0714(16) 0.0469(12) 0.0208(14) 0.0072(12) 0.0063(12) O(6) 0.150(4) 0.105(3) 0.072(2) -0.008(3) -0.015(3) 0.025(2) O(7) 0.0840(17) 0.0524(13) 0.0601(13) 0.0075(12) 0.0190(13) 0.0082(11) O(8) 0.094(2) 0.100(3) 0.0604(16) 0.0136(19) 0.0095(15) 0.0065(16) O(9) 0.089(2) 0.079(2) 0.086(2) 0.0020(15) -0.0137(16) -0.0149(16) O(10) 0.0666(19) 0.112(3) 0.097(3) 0.0017(16) -0.0070(16) -0.0304(19) O(19) 0.0492(15) 0.0492(15) 0.060(3) 0.0000 0.0000 0.0000 O(20) 0.0394(14) 0.0394(14) 0.067(3) 0.0000 0.0000 0.0000 O(21) 0.0658(19) 0.0658(19) 0.047(3) 0.0000 0.0000 0.0000 O(22A) 0.149(14) 0.136(13) 0.103(11) 0.062(10) 0.0000 0.0000 O(22B) 0.223(16) 0.092(9) 0.068(7) 0.042(10) -0.009(8) 0.023(6) N(1) 0.0556(16) 0.0568(16) 0.0462(14) 0.0026(13) 0.0001(12) 0.0021(13) N(2) 0.0518(14) 0.0566(15) 0.0426(13) 0.0015(13) 0.0004(11) -0.0004(13) N(3) 0.0505(19) 0.0505(19) 0.037(3) 0.0000 0.0000 0.0000 C(1) 0.056(2) 0.067(3) 0.0495(18) -0.0003(16) 0.0007(15) 0.0043(15) C(2) 0.056(2) 0.086(3) 0.0486(19) 0.0013(19) 0.0014(15) -0.0043(17) C(3) 0.061(2) 0.090(3) 0.0510(19) 0.0182(19) -0.0022(16) -0.0029(18) C(4) 0.070(3) 0.069(3) 0.0467(17) 0.0099(18) -0.0066(16) -0.0035(16) C(5) 0.065(2) 0.064(3) 0.0433(16) 0.0066(16) -0.0004(15) 0.0009(15) C(6) 0.050(2) 0.130(4) 0.076(3) -0.008(3) 0.0055(19) -0.032(3) C(7) 0.081(3) 0.098(4) 0.125(5) -0.024(3) 0.037(3) -0.037(4) C(8) 0.172(7) 0.104(5) 0.143(6) 0.044(4) 0.091(6) 0.050(4) C(9) 0.071(3) 0.071(3) 0.0459(17) 0.0163(19) -0.0044(16) 0.0021(17) C(10) 0.069(3) 0.068(3) 0.0553(19) 0.0070(19) -0.0080(17) -0.0032(17) C(11) 0.095(3) 0.078(3) 0.062(3) 0.010(3) -0.014(3) 0.000(2) C(12) 0.127(5) 0.078(3) 0.091(4) -0.012(3) -0.035(4) -0.000(3) C(13) 0.138(5) 0.095(4) 0.072(3) -0.015(4) -0.043(3) -0.004(3) C(14) 0.103(4) 0.075(3) 0.061(3) 0.004(3) -0.022(3) -0.000(2) C(15) 0.067(3) 0.075(3) 0.0531(19) 0.0079(19) -0.0081(17) -0.0039(18) C(16) 0.071(3) 0.064(3) 0.0505(18) 0.0126(19) -0.0020(17) -0.0031(16) C(17) 0.072(3) 0.072(3) 0.058(2) 0.015(2) -0.0076(18) -0.0024(18) C(18) 0.082(3) 0.068(3) 0.078(3) 0.007(2) -0.018(3) 0.005(2) C(19) 0.102(4) 0.067(3) 0.101(4) 0.004(3) -0.036(3) -0.002(3) C(20) 0.106(4) 0.082(4) 0.088(3) 0.015(3) -0.041(3) -0.014(3) C(21) 0.096(4) 0.075(3) 0.063(3) 0.013(3) -0.028(3) -0.007(2) C(22) 0.069(3) 0.064(3) 0.057(2) 0.0141(18) -0.0127(17) -0.0080(17) C(23) 0.064(3) 0.068(3) 0.0522(18) 0.0147(18) -0.0004(16) -0.0003(17) C(24) 0.067(3) 0.074(3) 0.0443(17) 0.0084(18) 0.0030(16) 0.0016(16) C(25) 0.064(2) 0.073(3) 0.0486(17) 0.0196(17) 0.0002(16) 0.0024(17) C(26) 0.074(3) 0.071(3) 0.0471(17) 0.0067(19) 0.0037(17) 0.0009(17) C(27) 0.069(3) 0.069(3) 0.0566(19) 0.0154(19) 0.0060(17) -0.0052(17) C(28) 0.067(3) 0.079(3) 0.057(2) 0.0164(18) -0.0019(18) -0.0072(19) C(29) 0.068(3) 0.068(3) 0.0507(17) 0.0150(19) 0.0077(16) 0.0007(17) C(30) 0.074(3) 0.061(2) 0.0471(17) -0.0007(18) 0.0062(17) -0.0039(15) C(31) 0.087(3) 0.110(4) 0.050(2) -0.030(3) 0.005(2) -0.008(2) C(32) 0.107(4) 0.094(4) 0.058(3) 0.043(3) 0.008(3) 0.007(3) C(33) 0.133(5) 0.093(4) 0.063(3) 0.029(4) -0.004(3) 0.015(3) C(34) 0.271(10) 0.076(4) 0.089(4) 0.007(5) -0.086(6) 0.002(3) C(35) 0.065(3) 0.062(2) 0.0521(18) 0.0073(17) 0.0022(16) -0.0027(16) C(36) 0.059(2) 0.065(3) 0.0567(19) 0.0104(17) 0.0063(16) 0.0004(16) C(37) 0.057(2) 0.066(3) 0.066(2) 0.0014(17) 0.0057(18) 0.0006(19) C(38) 0.059(3) 0.067(3) 0.078(3) 0.0002(18) 0.0063(19) -0.004(2) C(39) 0.057(2) 0.069(3) 0.070(3) 0.0050(17) -0.0020(18) -0.0120(19) C(40) 0.063(3) 0.065(3) 0.064(2) 0.0027(18) 0.0041(17) -0.0094(17) C(41) 0.057(2) 0.062(2) 0.0559(19) 0.0013(16) 0.0050(16) -0.0008(17) C(42) 0.055(2) 0.059(2) 0.0522(17) 0.0035(16) 0.0008(15) -0.0001(15) C(43) 0.065(3) 0.061(2) 0.0507(18) 0.0082(17) 0.0007(15) -0.0053(15) C(44) 0.054(2) 0.076(3) 0.060(2) 0.0031(17) -0.0015(16) -0.0033(18) C(45) 0.072(3) 0.082(3) 0.060(2) 0.001(2) -0.0045(19) -0.0091(19) C(46) 0.069(3) 0.074(3) 0.060(2) 0.0085(19) -0.0073(18) -0.0060(19) C(47) 0.078(3) 0.072(3) 0.0449(18) 0.004(2) -0.0040(17) -0.0052(16) C(48) 0.067(3) 0.062(2) 0.0508(18) 0.0116(18) -0.0004(16) 0.0001(15) C(49) 0.0549(19) 0.057(2) 0.0455(16) 0.0039(16) 0.0039(15) 0.0006(14) C(50) 0.059(2) 0.060(2) 0.0492(17) 0.0014(17) 0.0058(15) 0.0055(16) C(51) 0.059(2) 0.0544(19) 0.0517(18) 0.0037(15) 0.0004(15) -0.0017(15) C(52) 0.0539(18) 0.061(2) 0.0448(16) 0.0093(16) -0.0017(14) -0.0035(14) C(53) 0.0560(19) 0.062(2) 0.0488(17) -0.0000(16) 0.0027(15) -0.0012(15) C(54) 0.096(3) 0.051(2) 0.067(3) 0.0096(19) 0.015(2) 0.0102(17) C(55) 0.102(4) 0.064(3) 0.070(3) 0.004(3) 0.021(3) 0.0130(19) C(56) 0.140(5) 0.086(3) 0.059(3) 0.011(3) 0.012(3) 0.011(3) C(57) 0.090(5) 0.090(5) 0.089(8) 0.0000 0.0000 0.0000 C(58) 0.188(10) 0.188(10) 0.069(7) 0.0000 0.0000 0.0000 C(60) 0.279(17) 0.097(7) 0.090(7) 0.094(8) 0.0000 0.0000 #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, 2006)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _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 Ni(1) O(19) 2.153(5) yes . . Ni(1) N(1) 2.099(3) yes . . Ni(1) N(1) 2.099(3) yes . 2_655 Ni(1) N(1) 2.099(3) yes . 3_665 Ni(1) N(1) 2.099(3) yes . 4_565 Ni(1) N(3) 2.059(5) yes . . Ni(2) O(20) 2.250(5) yes . . Ni(2) O(21) 2.164(5) yes . . Ni(2) N(2) 2.115(3) yes . . Ni(2) N(2) 2.115(3) yes . 2_655 Ni(2) N(2) 2.115(3) yes . 3_665 Ni(2) N(2) 2.115(3) yes . 4_565 Cl(1) O(9) 1.453(4) yes . . Cl(1) O(9) 1.453(4) yes . 3_675 Cl(1) O(10) 1.427(4) yes . . Cl(1) O(10) 1.427(4) yes . 3_675 Cl(2) O(11) 1.388(3) yes . . Cl(2) O(12) 1.440(3) yes . . Cl(2) O(13) 1.439(12) yes . . Cl(2) O(14) 1.440(12) yes . . Cl(3A) O(15A) 1.44(4) yes . . Cl(3A) O(16A) 1.44(4) yes . . Cl(3A) O(17A) 1.44(4) yes . . Cl(3A) O(18A) 1.44(4) yes . . Cl(3B) O(15B) 1.44(3) yes . . Cl(3B) O(16B) 1.44(3) yes . . Cl(3B) O(17B) 1.44(4) yes . . Cl(3B) O(18B) 1.44(4) yes . . O(1) C(2) 1.350(5) yes . . O(1) C(6) 1.462(5) yes . . O(2) C(7) 1.416(8) yes . . O(2) C(8) 1.413(9) yes . . O(3) C(24) 1.367(5) yes . . O(3) C(29) 1.438(5) yes . . O(4) C(30) 1.436(5) yes . . O(4) C(31) 1.452(6) yes . . O(5) C(26) 1.349(5) yes . . O(5) C(32) 1.441(6) yes . . O(6) C(33) 1.435(7) yes . . O(6) C(34) 1.434(9) yes . . O(7) C(50) 1.358(5) yes . . O(7) C(54) 1.446(5) yes . . O(8) C(55) 1.409(6) yes . . O(8) C(56) 1.424(6) yes . . O(12) O(13) 1.380(16) yes . 3_665 O(12) O(14) 1.464(16) yes . 3_665 O(13) O(14) 1.268(18) yes . 3_665 O(22A) C(60) 1.388(15) yes . . O(22B) C(60) 1.416(14) yes . . O(71) C(72) 1.43(4) yes . . O(73) C(74) 1.44(6) yes . . O(75) C(76) 1.44(8) yes . . O(77) C(78) 1.441(16) yes . . O(79) C(80) 1.44(6) yes . . O(81) C(82) 1.44(6) yes . . N(1) C(1) 1.351(5) yes . . N(1) C(5) 1.347(5) yes . . N(2) C(49) 1.341(5) yes . . N(2) C(53) 1.338(5) yes . . N(3) C(57) 1.130(11) yes . . C(1) C(2) 1.391(6) yes . . C(2) C(3) 1.385(6) yes . . C(3) C(4) 1.388(6) yes . . C(4) C(5) 1.370(6) yes . . C(4) C(9) 1.497(5) yes . . C(6) C(7) 1.479(8) yes . . C(9) C(10) 1.407(6) yes . . C(9) C(22) 1.407(6) yes . . C(10) C(11) 1.424(6) yes . . C(10) C(15) 1.451(6) yes . . C(11) C(12) 1.356(8) yes . . C(12) C(13) 1.428(8) yes . . C(13) C(14) 1.326(8) yes . . C(14) C(15) 1.425(6) yes . . C(15) C(16) 1.384(6) yes . . C(16) C(17) 1.419(6) yes . . C(16) C(23) 1.496(6) yes . . C(17) C(18) 1.425(6) yes . . C(17) C(22) 1.441(6) yes . . C(18) C(19) 1.365(7) yes . . C(19) C(20) 1.415(7) yes . . C(20) C(21) 1.365(7) yes . . C(21) C(22) 1.428(6) yes . . C(23) C(24) 1.400(6) yes . . C(23) C(28) 1.383(6) yes . . C(24) C(25) 1.389(6) yes . . C(25) C(26) 1.401(6) yes . . C(26) C(27) 1.401(6) yes . . C(27) C(28) 1.382(6) yes . . C(27) C(35) 1.514(5) yes . . C(29) C(30) 1.507(5) yes . . C(32) C(33) 1.500(7) yes . . C(35) C(36) 1.406(5) yes . . C(35) C(48) 1.381(6) yes . . C(36) C(37) 1.420(6) yes . . C(36) C(41) 1.456(6) yes . . C(37) C(38) 1.357(6) yes . . C(38) C(39) 1.416(6) yes . . C(39) C(40) 1.358(6) yes . . C(40) C(41) 1.424(6) yes . . C(41) C(42) 1.403(5) yes . . C(42) C(43) 1.412(5) yes . . C(42) C(52) 1.491(5) yes . . C(43) C(44) 1.425(6) yes . . C(43) C(48) 1.448(5) yes . . C(44) C(45) 1.346(6) yes . . C(45) C(46) 1.425(6) yes . . C(46) C(47) 1.366(6) yes . . C(47) C(48) 1.446(6) yes . . C(49) C(50) 1.376(5) yes . . C(50) C(51) 1.404(5) yes . . C(51) C(52) 1.400(5) yes . . C(52) C(53) 1.391(5) yes . . C(54) C(55) 1.508(6) yes . . C(57) C(58) 1.468(13) yes . . C(1) H(1) 0.950 no . . C(3) H(3) 0.950 no . . C(5) H(5) 0.950 no . . C(6) H(6A) 0.990 no . . C(6) H(6B) 0.990 no . . C(7) H(7A) 0.990 no . . C(7) H(7B) 0.990 no . . C(8) H(8A) 0.980 no . . C(8) H(8B) 0.980 no . . C(8) H(8C) 0.980 no . . C(11) H(11) 0.950 no . . C(12) H(12) 0.950 no . . C(13) H(13) 0.950 no . . C(14) H(14) 0.950 no . . C(18) H(18) 0.950 no . . C(19) H(19) 0.950 no . . C(20) H(20) 0.950 no . . C(21) H(21) 0.950 no . . C(25) H(25) 0.950 no . . C(28) H(28) 0.950 no . . C(29) H(29A) 0.990 no . . C(29) H(29B) 0.990 no . . C(30) H(30A) 0.990 no . . C(30) H(30B) 0.990 no . . C(31) H(31A) 0.980 no . . C(31) H(31B) 0.980 no . . C(31) H(31C) 0.980 no . . C(32) H(32A) 0.990 no . . C(32) H(32B) 0.990 no . . C(33) H(33A) 0.990 no . . C(33) H(33B) 0.990 no . . C(34) H(34A) 0.980 no . . C(34) H(34B) 0.980 no . . C(34) H(34C) 0.980 no . . C(37) H(37) 0.950 no . . C(38) H(38) 0.950 no . . C(39) H(39) 0.950 no . . C(40) H(40) 0.950 no . . C(44) H(44) 0.950 no . . C(45) H(45) 0.950 no . . C(46) H(46) 0.950 no . . C(47) H(47) 0.950 no . . C(49) H(49) 0.950 no . . C(51) H(51) 0.950 no . . C(53) H(53) 0.950 no . . C(54) H(54A) 0.990 no . . C(54) H(54B) 0.990 no . . C(55) H(55A) 0.990 no . . C(55) H(55B) 0.990 no . . C(56) H(56A) 0.980 no . . C(56) H(56B) 0.980 no . . C(56) H(56C) 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 O(19) Ni(1) N(1) 89.08(8) yes . . . O(19) Ni(1) N(1) 89.08(8) yes . . 2_655 O(19) Ni(1) N(1) 89.08(8) yes . . 3_665 O(19) Ni(1) N(1) 89.08(8) yes . . 4_565 O(19) Ni(1) N(3) 180.000 yes . . . N(1) Ni(1) N(1) 89.99(11) yes . . 2_655 N(1) Ni(1) N(1) 178.15(12) yes . . 3_665 N(1) Ni(1) N(1) 89.99(11) yes . . 4_565 N(1) Ni(1) N(3) 90.92(8) yes . . . N(1) Ni(1) N(1) 89.99(11) yes 2_655 . 3_665 N(1) Ni(1) N(1) 178.15(12) yes 2_655 . 4_565 N(1) Ni(1) N(3) 90.92(8) yes 2_655 . . N(1) Ni(1) N(1) 89.99(11) yes 3_665 . 4_565 N(1) Ni(1) N(3) 90.92(8) yes 3_665 . . N(1) Ni(1) N(3) 90.92(8) yes 4_565 . . O(20) Ni(2) O(21) 180.000 yes . . . O(20) Ni(2) N(2) 90.61(8) yes . . . O(20) Ni(2) N(2) 90.61(8) yes . . 2_655 O(20) Ni(2) N(2) 90.61(8) yes . . 3_665 O(20) Ni(2) N(2) 90.61(8) yes . . 4_565 O(21) Ni(2) N(2) 89.39(8) yes . . . O(21) Ni(2) N(2) 89.39(8) yes . . 2_655 O(21) Ni(2) N(2) 89.39(8) yes . . 3_665 O(21) Ni(2) N(2) 89.39(8) yes . . 4_565 N(2) Ni(2) N(2) 89.99(11) yes . . 2_655 N(2) Ni(2) N(2) 178.78(12) yes . . 3_665 N(2) Ni(2) N(2) 89.99(11) yes . . 4_565 N(2) Ni(2) N(2) 89.99(11) yes 2_655 . 3_665 N(2) Ni(2) N(2) 178.78(12) yes 2_655 . 4_565 N(2) Ni(2) N(2) 89.99(11) yes 3_665 . 4_565 O(9) Cl(1) O(9) 109.0(2) yes . . 3_675 O(9) Cl(1) O(10) 109.16(19) yes . . . O(9) Cl(1) O(10) 109.3(2) yes . . 3_675 O(9) Cl(1) O(10) 109.3(2) yes 3_675 . . O(9) Cl(1) O(10) 109.16(19) yes 3_675 . 3_675 O(10) Cl(1) O(10) 110.8(2) yes . . 3_675 O(11) Cl(2) O(12) 103.7(5) yes . . . O(11) Cl(2) O(12) 103.7(7) yes . . 2_655 O(11) Cl(2) O(12) 103.7(5) yes . . 3_665 O(11) Cl(2) O(12) 103.8(7) yes . . 4_565 O(11) Cl(2) O(13) 115.9(8) yes . . . O(11) Cl(2) O(13) 116.0(7) yes . . 2_655 O(11) Cl(2) O(13) 116.0(8) yes . . 3_665 O(11) Cl(2) O(13) 115.9(7) yes . . 4_565 O(11) Cl(2) O(14) 108.6(8) yes . . . O(11) Cl(2) O(14) 108.6(8) yes . . 2_655 O(11) Cl(2) O(14) 108.5(8) yes . . 3_665 O(11) Cl(2) O(14) 108.5(8) yes . . 4_565 O(12) Cl(2) O(13) 109.4(7) yes . . . O(12) Cl(2) O(14) 109.4(7) yes . . . O(12) Cl(2) O(13) 109.4(7) yes 2_655 . 2_655 O(12) Cl(2) O(14) 109.4(7) yes 2_655 . 2_655 O(12) Cl(2) O(13) 109.4(7) yes 3_665 . 3_665 O(12) Cl(2) O(14) 109.4(7) yes 3_665 . 3_665 O(12) Cl(2) O(13) 109.4(7) yes 4_565 . 4_565 O(12) Cl(2) O(14) 109.4(7) yes 4_565 . 4_565 O(13) Cl(2) O(14) 109.5(8) yes . . . O(13) Cl(2) O(14) 109.5(8) yes 2_655 . 2_655 O(13) Cl(2) O(14) 109.5(8) yes 3_665 . 3_665 O(13) Cl(2) O(14) 109.5(8) yes 4_565 . 4_565 O(15A) Cl(3A) O(16A) 110(3) yes . . . O(15A) Cl(3A) O(17A) 109(3) yes . . . O(15A) Cl(3A) O(18A) 109(3) yes . . . O(16A) Cl(3A) O(17A) 109(3) yes . . . O(16A) Cl(3A) O(18A) 109(3) yes . . . O(17A) Cl(3A) O(18A) 109(3) yes . . . O(15B) Cl(3B) O(16B) 110(3) yes . . . O(15B) Cl(3B) O(17B) 110(3) yes . . . O(15B) Cl(3B) O(18B) 109(3) yes . . . O(16B) Cl(3B) O(17B) 109(3) yes . . . O(16B) Cl(3B) O(18B) 109(2) yes . . . O(17B) Cl(3B) O(18B) 109(3) yes . . . O(81) Cl(3B) C(82) 55(2) yes 3_665 . 3_665 C(2) O(1) C(6) 117.1(4) yes . . . C(7) O(2) C(8) 111.0(5) yes . . . C(24) O(3) C(29) 118.5(3) yes . . . C(30) O(4) C(31) 112.9(3) yes . . . C(26) O(5) C(32) 117.7(3) yes . . . C(33) O(6) C(34) 112.6(6) yes . . . C(50) O(7) C(54) 119.8(3) yes . . . C(55) O(8) C(56) 113.2(4) yes . . . Cl(2) O(12) O(13) 61.3(6) yes . . 3_665 Cl(2) O(12) O(14) 59.5(6) yes . . 3_665 O(13) O(12) O(14) 111.5(8) yes 3_665 . 3_665 Cl(2) O(13) O(12) 61.4(6) yes . . 3_665 Cl(2) O(13) O(14) 63.9(8) yes . . 3_665 O(12) O(13) O(14) 125.2(11) yes 3_665 . 3_665 Cl(2) O(14) O(12) 59.5(6) yes . . 3_665 Cl(2) O(14) O(13) 63.8(8) yes . . 3_665 O(12) O(14) O(13) 118.6(10) yes 3_665 . 3_665 O(77) O(15B) C(78) 67.7(19) yes 2_655 . 2_655 O(73) O(16A) C(74) 63(4) yes 4_565 . 4_565 O(79) O(16B) C(80) 61(3) yes 4_565 . 4_565 O(75) O(17A) C(76) 68(4) yes 3_665 . 3_665 O(79) O(17B) C(80) 60(3) yes 4_565 . 4_565 O(73) O(18A) C(74) 59(3) yes 4_565 . 4_565 O(16A) O(71) O(17A) 111(3) yes 4_565 . 4_565 O(16A) O(71) O(18A) 129(3) yes 4_565 . 4_565 O(17A) O(71) O(18A) 101(3) yes 4_565 . 4_565 O(16A) O(73) O(18A) 114(3) yes 2_655 . 2_655 O(16A) O(75) O(17A) 162(7) yes 3_665 . 3_665 O(71) O(75) C(72) 70(5) yes 4_565 . 4_565 Cl(3B) O(77) O(15B) 52.5(12) yes 4_565 . 4_565 O(16B) O(79) O(17B) 126(4) yes 2_655 . 2_655 Ni(1) N(1) C(1) 122.0(3) yes . . . Ni(1) N(1) C(5) 120.8(3) yes . . . C(1) N(1) C(5) 117.1(3) yes . . . Ni(2) N(2) C(49) 121.4(3) yes . . . Ni(2) N(2) C(53) 120.6(3) yes . . . C(49) N(2) C(53) 117.8(3) yes . . . Ni(1) N(3) C(57) 180.000 yes . . . N(1) C(1) C(2) 122.7(4) yes . . . O(1) C(2) C(1) 115.1(4) yes . . . O(1) C(2) C(3) 125.9(4) yes . . . C(1) C(2) C(3) 119.0(4) yes . . . C(2) C(3) C(4) 118.6(4) yes . . . C(3) C(4) C(5) 119.0(4) yes . . . C(3) C(4) C(9) 121.6(4) yes . . . C(5) C(4) C(9) 119.3(4) yes . . . N(1) C(5) C(4) 123.7(4) yes . . . O(1) C(6) C(7) 106.4(4) yes . . . O(2) C(7) C(6) 109.1(5) yes . . . C(4) C(9) C(10) 118.5(4) yes . . . C(4) C(9) C(22) 120.0(4) yes . . . C(10) C(9) C(22) 121.2(4) yes . . . C(9) C(10) C(11) 122.4(4) yes . . . C(9) C(10) C(15) 118.8(4) yes . . . C(11) C(10) C(15) 118.8(4) yes . . . C(10) C(11) C(12) 121.8(5) yes . . . C(11) C(12) C(13) 118.8(5) yes . . . C(12) C(13) C(14) 121.4(5) yes . . . C(13) C(14) C(15) 122.6(5) yes . . . C(10) C(15) C(14) 116.5(4) yes . . . C(10) C(15) C(16) 120.5(4) yes . . . C(14) C(15) C(16) 123.0(4) yes . . . C(15) C(16) C(17) 120.6(4) yes . . . C(15) C(16) C(23) 119.5(4) yes . . . C(17) C(16) C(23) 119.9(4) yes . . . C(16) C(17) C(18) 122.1(4) yes . . . C(16) C(17) C(22) 119.6(4) yes . . . C(18) C(17) C(22) 118.3(4) yes . . . C(17) C(18) C(19) 122.0(4) yes . . . C(18) C(19) C(20) 119.7(5) yes . . . C(19) C(20) C(21) 120.4(5) yes . . . C(20) C(21) C(22) 121.7(4) yes . . . C(9) C(22) C(17) 119.3(4) yes . . . C(9) C(22) C(21) 122.8(4) yes . . . C(17) C(22) C(21) 117.9(4) yes . . . C(16) C(23) C(24) 120.5(4) yes . . . C(16) C(23) C(28) 121.4(4) yes . . . C(24) C(23) C(28) 118.0(4) yes . . . O(3) C(24) C(23) 115.2(4) yes . . . O(3) C(24) C(25) 124.1(4) yes . . . C(23) C(24) C(25) 120.6(4) yes . . . C(24) C(25) C(26) 119.7(4) yes . . . O(5) C(26) C(25) 123.4(4) yes . . . O(5) C(26) C(27) 116.0(4) yes . . . C(25) C(26) C(27) 120.6(4) yes . . . C(26) C(27) C(28) 117.8(4) yes . . . C(26) C(27) C(35) 122.4(4) yes . . . C(28) C(27) C(35) 119.8(4) yes . . . C(23) C(28) C(27) 123.3(4) yes . . . O(3) C(29) C(30) 108.9(3) yes . . . O(4) C(30) C(29) 114.9(4) yes . . . O(5) C(32) C(33) 106.6(4) yes . . . O(6) C(33) C(32) 111.2(5) yes . . . C(27) C(35) C(36) 119.2(4) yes . . . C(27) C(35) C(48) 120.0(4) yes . . . C(36) C(35) C(48) 120.8(4) yes . . . C(35) C(36) C(37) 122.5(4) yes . . . C(35) C(36) C(41) 119.2(4) yes . . . C(37) C(36) C(41) 118.3(4) yes . . . C(36) C(37) C(38) 121.4(4) yes . . . C(37) C(38) C(39) 120.5(4) yes . . . C(38) C(39) C(40) 120.6(4) yes . . . C(39) C(40) C(41) 121.4(4) yes . . . C(36) C(41) C(40) 117.8(4) yes . . . C(36) C(41) C(42) 119.8(4) yes . . . C(40) C(41) C(42) 122.3(4) yes . . . C(41) C(42) C(43) 120.0(4) yes . . . C(41) C(42) C(52) 119.3(3) yes . . . C(43) C(42) C(52) 120.4(3) yes . . . C(42) C(43) C(44) 122.9(4) yes . . . C(42) C(43) C(48) 119.3(4) yes . . . C(44) C(43) C(48) 117.8(4) yes . . . C(43) C(44) C(45) 122.9(4) yes . . . C(44) C(45) C(46) 120.1(4) yes . . . C(45) C(46) C(47) 119.8(4) yes . . . C(46) C(47) C(48) 121.7(4) yes . . . C(35) C(48) C(43) 120.5(4) yes . . . C(35) C(48) C(47) 122.0(4) yes . . . C(43) C(48) C(47) 117.4(4) yes . . . N(2) C(49) C(50) 123.0(3) yes . . . O(7) C(50) C(49) 114.6(3) yes . . . O(7) C(50) C(51) 125.8(4) yes . . . C(49) C(50) C(51) 119.7(4) yes . . . C(50) C(51) C(52) 117.4(4) yes . . . C(42) C(52) C(51) 124.3(4) yes . . . C(42) C(52) C(53) 117.0(3) yes . . . C(51) C(52) C(53) 118.7(3) yes . . . N(2) C(53) C(52) 123.5(3) yes . . . O(7) C(54) C(55) 107.0(3) yes . . . O(8) C(55) C(54) 108.3(4) yes . . . N(3) C(57) C(58) 180.000 yes . . . O(22B) C(60) O(22B) 84.1(9) yes . . 3_675 O(16A) C(74) O(17A) 114(5) yes 2_655 . 2_655 O(16A) C(74) O(18A) 124(5) yes 2_655 . 2_655 O(17A) C(74) O(18A) 88(3) yes 2_655 . 2_655 Cl(3A) C(76) O(17A) 61(3) yes 3_665 . 3_665 Cl(3A) C(76) O(18A) 58(3) yes 3_665 . 3_665 O(17A) C(76) O(18A) 107(4) yes 3_665 . 3_665 O(15B) C(78) O(16B) 168(3) yes 4_565 . 4_565 O(81) C(78) C(82) 65(3) yes 2_655 . 2_655 O(16B) C(80) O(17B) 106(4) yes 2_655 . 2_655 O(16B) C(80) O(18B) 111(5) yes 2_655 . 2_655 O(17B) C(80) O(18B) 140(5) yes 2_655 . 2_655 Cl(3B) C(82) O(16B) 66(3) yes 3_665 . 3_665 Cl(3B) C(82) O(17B) 51.5(19) yes 3_665 . 3_665 O(16B) C(82) O(17B) 117(4) yes 3_665 . 3_665 N(1) C(1) H(1) 118.664 no . . . C(2) C(1) H(1) 118.678 no . . . C(2) C(3) H(3) 120.726 no . . . C(4) C(3) H(3) 120.718 no . . . N(1) C(5) H(5) 118.145 no . . . C(4) C(5) H(5) 118.162 no . . . O(1) C(6) H(6A) 110.454 no . . . O(1) C(6) H(6B) 110.458 no . . . C(7) C(6) H(6A) 110.458 no . . . C(7) C(6) H(6B) 110.445 no . . . H(6A) C(6) H(6B) 108.646 no . . . O(2) C(7) H(7A) 109.856 no . . . O(2) C(7) H(7B) 109.856 no . . . C(6) C(7) H(7A) 109.859 no . . . C(6) C(7) H(7B) 109.832 no . . . H(7A) C(7) H(7B) 108.279 no . . . O(2) C(8) H(8A) 109.463 no . . . O(2) C(8) H(8B) 109.461 no . . . O(2) C(8) H(8C) 109.458 no . . . H(8A) C(8) H(8B) 109.472 no . . . H(8A) C(8) H(8C) 109.477 no . . . H(8B) C(8) H(8C) 109.497 no . . . C(10) C(11) H(11) 119.110 no . . . C(12) C(11) H(11) 119.120 no . . . C(11) C(12) H(12) 120.593 no . . . C(13) C(12) H(12) 120.592 no . . . C(12) C(13) H(13) 119.285 no . . . C(14) C(13) H(13) 119.276 no . . . C(13) C(14) H(14) 118.704 no . . . C(15) C(14) H(14) 118.687 no . . . C(17) C(18) H(18) 119.026 no . . . C(19) C(18) H(18) 119.023 no . . . C(18) C(19) H(19) 120.147 no . . . C(20) C(19) H(19) 120.140 no . . . C(19) C(20) H(20) 119.767 no . . . C(21) C(20) H(20) 119.799 no . . . C(20) C(21) H(21) 119.125 no . . . C(22) C(21) H(21) 119.166 no . . . C(24) C(25) H(25) 120.162 no . . . C(26) C(25) H(25) 120.163 no . . . C(23) C(28) H(28) 118.355 no . . . C(27) C(28) H(28) 118.351 no . . . O(3) C(29) H(29A) 109.891 no . . . O(3) C(29) H(29B) 109.902 no . . . C(30) C(29) H(29A) 109.906 no . . . C(30) C(29) H(29B) 109.896 no . . . H(29A) C(29) H(29B) 108.302 no . . . O(4) C(30) H(30A) 108.530 no . . . O(4) C(30) H(30B) 108.550 no . . . C(29) C(30) H(30A) 108.543 no . . . C(29) C(30) H(30B) 108.549 no . . . H(30A) C(30) H(30B) 107.531 no . . . O(4) C(31) H(31A) 109.486 no . . . O(4) C(31) H(31B) 109.470 no . . . O(4) C(31) H(31C) 109.471 no . . . H(31A) C(31) H(31B) 109.472 no . . . H(31A) C(31) H(31C) 109.465 no . . . H(31B) C(31) H(31C) 109.464 no . . . O(5) C(32) H(32A) 110.408 no . . . O(5) C(32) H(32B) 110.416 no . . . C(33) C(32) H(32A) 110.410 no . . . C(33) C(32) H(32B) 110.416 no . . . H(32A) C(32) H(32B) 108.635 no . . . O(6) C(33) H(33A) 109.401 no . . . O(6) C(33) H(33B) 109.401 no . . . C(32) C(33) H(33A) 109.392 no . . . C(32) C(33) H(33B) 109.384 no . . . H(33A) C(33) H(33B) 108.013 no . . . O(6) C(34) H(34A) 109.469 no . . . O(6) C(34) H(34B) 109.467 no . . . O(6) C(34) H(34C) 109.467 no . . . H(34A) C(34) H(34B) 109.469 no . . . H(34A) C(34) H(34C) 109.475 no . . . H(34B) C(34) H(34C) 109.481 no . . . C(36) C(37) H(37) 119.334 no . . . C(38) C(37) H(37) 119.312 no . . . C(37) C(38) H(38) 119.773 no . . . C(39) C(38) H(38) 119.750 no . . . C(38) C(39) H(39) 119.724 no . . . C(40) C(39) H(39) 119.707 no . . . C(39) C(40) H(40) 119.310 no . . . C(41) C(40) H(40) 119.297 no . . . C(43) C(44) H(44) 118.566 no . . . C(45) C(44) H(44) 118.556 no . . . C(44) C(45) H(45) 119.972 no . . . C(46) C(45) H(45) 119.976 no . . . C(45) C(46) H(46) 120.090 no . . . C(47) C(46) H(46) 120.085 no . . . C(46) C(47) H(47) 119.153 no . . . C(48) C(47) H(47) 119.154 no . . . N(2) C(49) H(49) 118.527 no . . . C(50) C(49) H(49) 118.515 no . . . C(50) C(51) H(51) 121.306 no . . . C(52) C(51) H(51) 121.279 no . . . N(2) C(53) H(53) 118.260 no . . . C(52) C(53) H(53) 118.274 no . . . O(7) C(54) H(54A) 110.315 no . . . O(7) C(54) H(54B) 110.326 no . . . C(55) C(54) H(54A) 110.324 no . . . C(55) C(54) H(54B) 110.330 no . . . H(54A) C(54) H(54B) 108.568 no . . . O(8) C(55) H(55A) 110.037 no . . . O(8) C(55) H(55B) 110.032 no . . . C(54) C(55) H(55A) 110.022 no . . . C(54) C(55) H(55B) 110.022 no . . . H(55A) C(55) H(55B) 108.386 no . . . O(8) C(56) H(56A) 109.473 no . . . O(8) C(56) H(56B) 109.467 no . . . O(8) C(56) H(56C) 109.465 no . . . H(56A) C(56) H(56B) 109.473 no . . . H(56A) C(56) H(56C) 109.470 no . . . H(56B) C(56) H(56C) 109.480 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 O(19) Ni(1) N(1) C(1) 138.20(19) no . . . . O(19) Ni(1) N(1) C(5) -37.00(18) no . . . . O(19) Ni(1) N(1) C(1) 138.20(19) no . . 2_655 2_655 O(19) Ni(1) N(1) C(5) -37.00(18) no . . 2_655 2_655 O(19) Ni(1) N(1) C(1) 138.20(19) no . . 3_665 3_665 O(19) Ni(1) N(1) C(5) -37.00(18) no . . 3_665 3_665 O(19) Ni(1) N(1) C(1) 138.20(19) no . . 4_565 4_565 O(19) Ni(1) N(1) C(5) -37.00(18) no . . 4_565 4_565 N(1) Ni(1) N(1) C(1) -132.7(2) no . . 2_655 2_655 N(1) Ni(1) N(1) C(5) 52.1(2) no . . 2_655 2_655 N(1) Ni(1) N(1) C(1) 49.1(2) no 2_655 . . . N(1) Ni(1) N(1) C(5) -126.1(2) no 2_655 . . . N(1) Ni(1) N(1) C(1) 49.1(2) no . . 4_565 4_565 N(1) Ni(1) N(1) C(5) -126.1(2) no . . 4_565 4_565 N(1) Ni(1) N(1) C(1) -132.7(2) no 4_565 . . . N(1) Ni(1) N(1) C(5) 52.1(2) no 4_565 . . . N(3) Ni(1) N(1) C(1) -41.80(19) no . . . . N(3) Ni(1) N(1) C(5) 143.00(18) no . . . . N(1) Ni(1) N(1) C(1) -132.7(2) no 2_655 . 3_665 3_665 N(1) Ni(1) N(1) C(5) 52.1(2) no 2_655 . 3_665 3_665 N(1) Ni(1) N(1) C(1) 49.1(2) no 3_665 . 2_655 2_655 N(1) Ni(1) N(1) C(5) -126.1(2) no 3_665 . 2_655 2_655 N(3) Ni(1) N(1) C(1) -41.80(19) no . . 2_655 2_655 N(3) Ni(1) N(1) C(5) 143.00(18) no . . 2_655 2_655 N(1) Ni(1) N(1) C(1) -132.7(2) no 3_665 . 4_565 4_565 N(1) Ni(1) N(1) C(5) 52.1(2) no 3_665 . 4_565 4_565 N(1) Ni(1) N(1) C(1) 49.1(2) no 4_565 . 3_665 3_665 N(1) Ni(1) N(1) C(5) -126.1(2) no 4_565 . 3_665 3_665 N(3) Ni(1) N(1) C(1) -41.80(19) no . . 3_665 3_665 N(3) Ni(1) N(1) C(5) 143.00(18) no . . 3_665 3_665 N(3) Ni(1) N(1) C(1) -41.80(19) no . . 4_565 4_565 N(3) Ni(1) N(1) C(5) 143.00(18) no . . 4_565 4_565 O(20) Ni(2) N(2) C(49) 144.76(18) no . . . . O(20) Ni(2) N(2) C(53) -39.14(18) no . . . . O(20) Ni(2) N(2) C(49) 144.76(18) no . . 2_655 2_655 O(20) Ni(2) N(2) C(53) -39.14(18) no . . 2_655 2_655 O(20) Ni(2) N(2) C(49) 144.76(18) no . . 3_665 3_665 O(20) Ni(2) N(2) C(53) -39.14(18) no . . 3_665 3_665 O(20) Ni(2) N(2) C(49) 144.76(18) no . . 4_565 4_565 O(20) Ni(2) N(2) C(53) -39.14(18) no . . 4_565 4_565 O(21) Ni(2) N(2) C(49) -35.24(18) no . . . . O(21) Ni(2) N(2) C(53) 140.86(18) no . . . . O(21) Ni(2) N(2) C(49) -35.24(18) no . . 2_655 2_655 O(21) Ni(2) N(2) C(53) 140.86(18) no . . 2_655 2_655 O(21) Ni(2) N(2) C(49) -35.24(18) no . . 3_665 3_665 O(21) Ni(2) N(2) C(53) 140.86(18) no . . 3_665 3_665 O(21) Ni(2) N(2) C(49) -35.24(18) no . . 4_565 4_565 O(21) Ni(2) N(2) C(53) 140.86(18) no . . 4_565 4_565 N(2) Ni(2) N(2) C(49) 54.1(2) no . . 2_655 2_655 N(2) Ni(2) N(2) C(53) -129.7(2) no . . 2_655 2_655 N(2) Ni(2) N(2) C(49) -124.6(2) no 2_655 . . . N(2) Ni(2) N(2) C(53) 51.5(2) no 2_655 . . . N(2) Ni(2) N(2) C(49) -124.6(2) no . . 4_565 4_565 N(2) Ni(2) N(2) C(53) 51.5(2) no . . 4_565 4_565 N(2) Ni(2) N(2) C(49) 54.1(2) no 4_565 . . . N(2) Ni(2) N(2) C(53) -129.7(2) no 4_565 . . . N(2) Ni(2) N(2) C(49) 54.1(2) no 2_655 . 3_665 3_665 N(2) Ni(2) N(2) C(53) -129.7(2) no 2_655 . 3_665 3_665 N(2) Ni(2) N(2) C(49) -124.6(2) no 3_665 . 2_655 2_655 N(2) Ni(2) N(2) C(53) 51.5(2) no 3_665 . 2_655 2_655 N(2) Ni(2) N(2) C(49) 54.1(2) no 3_665 . 4_565 4_565 N(2) Ni(2) N(2) C(53) -129.7(2) no 3_665 . 4_565 4_565 N(2) Ni(2) N(2) C(49) -124.6(2) no 4_565 . 3_665 3_665 N(2) Ni(2) N(2) C(53) 51.5(2) no 4_565 . 3_665 3_665 C(2) O(1) C(6) C(7) -175.5(3) no . . . . C(6) O(1) C(2) C(1) 177.5(4) no . . . . C(6) O(1) C(2) C(3) -2.8(6) no . . . . C(8) O(2) C(7) C(6) -176.8(5) no . . . . C(24) O(3) C(29) C(30) 172.5(3) no . . . . C(29) O(3) C(24) C(23) -176.6(3) no . . . . C(29) O(3) C(24) C(25) 1.2(5) no . . . . C(31) O(4) C(30) C(29) -69.7(4) no . . . . C(26) O(5) C(32) C(33) -176.5(3) no . . . . C(32) O(5) C(26) C(25) 1.1(6) no . . . . C(32) O(5) C(26) C(27) -178.7(4) no . . . . C(34) O(6) C(33) C(32) -88.0(6) no . . . . C(50) O(7) C(54) C(55) -157.8(3) no . . . . C(54) O(7) C(50) C(49) 167.6(3) no . . . . C(54) O(7) C(50) C(51) -11.0(5) no . . . . C(56) O(8) C(55) C(54) -175.7(4) no . . . . Ni(1) N(1) C(1) C(2) -175.3(2) no . . . . Ni(1) N(1) C(5) C(4) 174.3(2) no . . . . C(1) N(1) C(5) C(4) -1.1(5) no . . . . C(5) N(1) C(1) C(2) 0.0(5) no . . . . Ni(2) N(2) C(49) C(50) 176.48(19) no . . . . Ni(2) N(2) C(53) C(52) -177.1(2) no . . . . C(49) N(2) C(53) C(52) -0.9(5) no . . . . C(53) N(2) C(49) C(50) 0.3(5) no . . . . N(1) C(1) C(2) O(1) -179.4(3) no . . . . N(1) C(1) C(2) C(3) 0.9(6) no . . . . O(1) C(2) C(3) C(4) 179.6(4) no . . . . C(1) C(2) C(3) C(4) -0.7(6) no . . . . C(2) C(3) C(4) C(5) -0.3(6) no . . . . C(2) C(3) C(4) C(9) 176.8(4) no . . . . C(3) C(4) C(5) N(1) 1.3(6) no . . . . C(3) C(4) C(9) C(10) -72.1(5) no . . . . C(3) C(4) C(9) C(22) 114.2(4) no . . . . C(5) C(4) C(9) C(10) 105.1(4) no . . . . C(5) C(4) C(9) C(22) -68.7(5) no . . . . C(9) C(4) C(5) N(1) -175.9(3) no . . . . O(1) C(6) C(7) O(2) 71.0(5) no . . . . C(4) C(9) C(10) C(11) 4.5(6) no . . . . C(4) C(9) C(10) C(15) -174.5(3) no . . . . C(4) C(9) C(22) C(17) 172.4(3) no . . . . C(4) C(9) C(22) C(21) -7.4(6) no . . . . C(10) C(9) C(22) C(17) -1.2(6) no . . . . C(10) C(9) C(22) C(21) 179.1(4) no . . . . C(22) C(9) C(10) C(11) 178.2(4) no . . . . C(22) C(9) C(10) C(15) -0.8(6) no . . . . C(9) C(10) C(11) C(12) -179.8(4) no . . . . C(9) C(10) C(15) C(14) -179.1(3) no . . . . C(9) C(10) C(15) C(16) 1.9(6) no . . . . C(11) C(10) C(15) C(14) 1.8(6) no . . . . C(11) C(10) C(15) C(16) -177.1(4) no . . . . C(15) C(10) C(11) C(12) -0.8(7) no . . . . C(10) C(11) C(12) C(13) -0.7(8) no . . . . C(11) C(12) C(13) C(14) 1.1(9) no . . . . C(12) C(13) C(14) C(15) 0.1(9) no . . . . C(13) C(14) C(15) C(10) -1.6(7) no . . . . C(13) C(14) C(15) C(16) 177.4(5) no . . . . C(10) C(15) C(16) C(17) -1.0(6) no . . . . C(10) C(15) C(16) C(23) 178.1(3) no . . . . C(14) C(15) C(16) C(17) -179.9(4) no . . . . C(14) C(15) C(16) C(23) -0.8(6) no . . . . C(15) C(16) C(17) C(18) -179.1(4) no . . . . C(15) C(16) C(17) C(22) -1.0(6) no . . . . C(15) C(16) C(23) C(24) 102.7(5) no . . . . C(15) C(16) C(23) C(28) -73.7(5) no . . . . C(17) C(16) C(23) C(24) -78.2(5) no . . . . C(17) C(16) C(23) C(28) 105.4(5) no . . . . C(23) C(16) C(17) C(18) 1.7(6) no . . . . C(23) C(16) C(17) C(22) 179.9(3) no . . . . C(16) C(17) C(18) C(19) 180.0(4) no . . . . C(16) C(17) C(22) C(9) 2.1(6) no . . . . C(16) C(17) C(22) C(21) -178.1(4) no . . . . C(18) C(17) C(22) C(9) -179.7(4) no . . . . C(18) C(17) C(22) C(21) 0.1(6) no . . . . C(22) C(17) C(18) C(19) 1.8(6) no . . . . C(17) C(18) C(19) C(20) -2.8(7) no . . . . C(18) C(19) C(20) C(21) 1.8(8) no . . . . C(19) C(20) C(21) C(22) 0.1(8) no . . . . C(20) C(21) C(22) C(9) 178.8(4) no . . . . C(20) C(21) C(22) C(17) -1.0(7) no . . . . C(16) C(23) C(24) O(3) 2.0(6) no . . . . C(16) C(23) C(24) C(25) -175.9(4) no . . . . C(16) C(23) C(28) C(27) 175.1(4) no . . . . C(24) C(23) C(28) C(27) -1.3(6) no . . . . C(28) C(23) C(24) O(3) 178.5(4) no . . . . C(28) C(23) C(24) C(25) 0.6(6) no . . . . O(3) C(24) C(25) C(26) -177.1(3) no . . . . C(23) C(24) C(25) C(26) 0.6(6) no . . . . C(24) C(25) C(26) O(5) 179.0(4) no . . . . C(24) C(25) C(26) C(27) -1.2(6) no . . . . O(5) C(26) C(27) C(28) -179.7(3) no . . . . O(5) C(26) C(27) C(35) -0.8(6) no . . . . C(25) C(26) C(27) C(28) 0.5(6) no . . . . C(25) C(26) C(27) C(35) 179.4(4) no . . . . C(26) C(27) C(28) C(23) 0.7(6) no . . . . C(26) C(27) C(35) C(36) -76.2(5) no . . . . C(26) C(27) C(35) C(48) 105.8(5) no . . . . C(28) C(27) C(35) C(36) 102.6(4) no . . . . C(28) C(27) C(35) C(48) -75.4(5) no . . . . C(35) C(27) C(28) C(23) -178.2(3) no . . . . O(3) C(29) C(30) O(4) 80.6(4) no . . . . O(5) C(32) C(33) O(6) 78.8(5) no . . . . C(27) C(35) C(36) C(37) 3.2(6) no . . . . C(27) C(35) C(36) C(41) -177.2(3) no . . . . C(27) C(35) C(48) C(43) 173.7(3) no . . . . C(27) C(35) C(48) C(47) -7.0(6) no . . . . C(36) C(35) C(48) C(43) -4.3(6) no . . . . C(36) C(35) C(48) C(47) 175.0(3) no . . . . C(48) C(35) C(36) C(37) -178.8(3) no . . . . C(48) C(35) C(36) C(41) 0.9(6) no . . . . C(35) C(36) C(37) C(38) 176.2(4) no . . . . C(35) C(36) C(41) C(40) -175.8(3) no . . . . C(35) C(36) C(41) C(42) 4.4(5) no . . . . C(37) C(36) C(41) C(40) 3.9(5) no . . . . C(37) C(36) C(41) C(42) -175.9(3) no . . . . C(41) C(36) C(37) C(38) -3.4(6) no . . . . C(36) C(37) C(38) C(39) 0.5(6) no . . . . C(37) C(38) C(39) C(40) 1.9(6) no . . . . C(38) C(39) C(40) C(41) -1.3(6) no . . . . C(39) C(40) C(41) C(36) -1.6(6) no . . . . C(39) C(40) C(41) C(42) 178.2(4) no . . . . C(36) C(41) C(42) C(43) -6.2(5) no . . . . C(36) C(41) C(42) C(52) 169.0(3) no . . . . C(40) C(41) C(42) C(43) 174.0(3) no . . . . C(40) C(41) C(42) C(52) -10.8(5) no . . . . C(41) C(42) C(43) C(44) -177.8(3) no . . . . C(41) C(42) C(43) C(48) 2.8(5) no . . . . C(41) C(42) C(52) C(51) 118.0(4) no . . . . C(41) C(42) C(52) C(53) -62.2(4) no . . . . C(43) C(42) C(52) C(51) -66.9(5) no . . . . C(43) C(42) C(52) C(53) 112.9(4) no . . . . C(52) C(42) C(43) C(44) 7.1(5) no . . . . C(52) C(42) C(43) C(48) -172.3(3) no . . . . C(42) C(43) C(44) C(45) 176.8(4) no . . . . C(42) C(43) C(48) C(35) 2.5(5) no . . . . C(42) C(43) C(48) C(47) -176.8(3) no . . . . C(44) C(43) C(48) C(35) -177.0(3) no . . . . C(44) C(43) C(48) C(47) 3.8(5) no . . . . C(48) C(43) C(44) C(45) -3.8(6) no . . . . C(43) C(44) C(45) C(46) -0.6(6) no . . . . C(44) C(45) C(46) C(47) 5.1(6) no . . . . C(45) C(46) C(47) C(48) -4.9(6) no . . . . C(46) C(47) C(48) C(35) -178.8(4) no . . . . C(46) C(47) C(48) C(43) 0.5(6) no . . . . N(2) C(49) C(50) O(7) -178.5(3) no . . . . N(2) C(49) C(50) C(51) 0.2(5) no . . . . O(7) C(50) C(51) C(52) 178.4(3) no . . . . C(49) C(50) C(51) C(52) -0.1(5) no . . . . C(50) C(51) C(52) C(42) 179.4(3) no . . . . C(50) C(51) C(52) C(53) -0.4(5) no . . . . C(42) C(52) C(53) N(2) -178.9(3) no . . . . C(51) C(52) C(53) N(2) 1.0(5) no . . . . O(7) C(54) C(55) O(8) 75.0(4) 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 Ni(1) C(1) 3.038(4) no . 2_655 Ni(1) C(1) 3.038(4) no . 3_665 Ni(1) C(1) 3.038(4) no . 4_565 Ni(1) C(5) 3.019(4) no . 2_655 Ni(1) C(5) 3.019(4) no . 3_665 Ni(1) C(5) 3.019(4) no . 4_565 Ni(2) C(49) 3.038(4) no . 2_655 Ni(2) C(49) 3.038(4) no . 3_665 Ni(2) C(49) 3.038(4) no . 4_565 Ni(2) C(53) 3.024(4) no . 2_655 Ni(2) C(53) 3.024(4) no . 3_665 Ni(2) C(53) 3.024(4) no . 4_565 O(1) O(2) 2.844(5) no . . O(1) N(1) 3.581(4) no . . O(3) O(4) 3.101(4) no . . O(3) C(15) 3.568(5) no . . O(3) C(16) 2.743(5) no . . O(3) C(17) 3.207(5) no . . O(3) C(18) 3.328(6) no . . O(3) C(31) 2.991(5) no . . O(5) O(6) 2.980(5) no . . O(5) C(28) 3.589(5) no . . O(5) C(34) 3.040(8) no . . O(5) C(35) 2.805(5) no . . O(5) C(36) 3.264(5) no . . O(5) C(37) 3.327(5) no . . O(7) O(8) 2.895(4) no . . O(7) N(2) 3.563(4) no . . O(19) C(5) 3.095(5) no . . O(19) C(5) 3.095(5) no . 2_655 O(19) C(5) 3.095(5) no . 3_665 O(19) C(5) 3.095(5) no . 4_565 O(20) C(53) 3.213(4) no . . O(20) C(53) 3.213(4) no . 2_655 O(20) C(53) 3.213(4) no . 3_665 O(20) C(53) 3.213(4) no . 4_565 O(21) C(49) 3.121(4) no . . O(21) C(49) 3.121(4) no . 2_655 O(21) C(49) 3.121(4) no . 3_665 O(21) C(49) 3.121(4) no . 4_565 N(1) C(1) 3.238(5) no . 4_565 N(1) C(3) 2.793(5) no . . N(1) C(5) 3.245(5) no . 2_655 N(2) C(49) 3.296(5) no . 2_655 N(2) C(51) 2.802(5) no . . N(2) C(53) 3.253(5) no . 4_565 N(3) C(1) 3.184(4) no . . N(3) C(1) 3.184(4) no . 2_655 N(3) C(1) 3.184(4) no . 3_665 N(3) C(1) 3.184(4) no . 4_565 C(1) C(4) 2.723(5) no . . C(1) C(5) 3.426(6) no . 2_655 C(2) C(5) 2.715(6) no . . C(3) C(6) 2.834(6) no . . C(3) C(10) 3.226(6) no . . C(3) C(11) 3.226(6) no . . C(3) C(22) 3.554(6) no . . C(4) C(11) 2.889(6) no . . C(4) C(21) 2.934(6) no . . C(5) C(10) 3.433(6) no . . C(5) C(21) 3.280(6) no . . C(5) C(22) 3.178(6) no . . C(9) C(16) 2.831(5) no . . C(10) C(13) 2.794(7) no . . C(10) C(17) 2.842(6) no . . C(11) C(14) 2.774(7) no . . C(12) C(15) 2.839(7) no . . C(14) C(23) 2.898(7) no . . C(14) C(28) 3.301(7) no . . C(15) C(22) 2.835(6) no . . C(15) C(24) 3.447(6) no . . C(15) C(28) 3.231(6) no . . C(17) C(20) 2.821(7) no . . C(17) C(24) 3.294(6) no . . C(17) C(28) 3.497(5) no . . C(18) C(21) 2.784(7) no . . C(18) C(23) 2.925(6) no . . C(18) C(24) 3.373(6) no . . C(19) C(22) 2.832(6) no . . C(23) C(26) 2.796(6) no . . C(24) C(27) 2.801(6) no . . C(25) C(28) 2.758(6) no . . C(25) C(29) 2.834(6) no . . C(25) C(32) 2.792(6) no . . C(26) C(36) 3.304(6) no . . C(26) C(37) 3.343(6) no . . C(26) C(48) 3.512(6) no . . C(27) C(37) 2.911(6) no . . C(27) C(47) 2.911(6) no . . C(28) C(36) 3.452(5) no . . C(28) C(47) 3.368(6) no . . C(28) C(48) 3.242(6) no . . C(29) C(31) 3.055(6) no . . C(32) C(34) 3.157(8) no . . C(34) C(37) 3.450(8) no . . C(34) C(38) 3.541(8) no . . C(35) C(42) 2.842(5) no . . C(36) C(39) 2.814(6) no . . C(36) C(43) 2.838(6) no . . C(37) C(40) 2.795(6) no . . C(38) C(41) 2.820(6) no . . C(38) C(45) 3.571(6) no . 2_655 C(40) C(52) 2.907(5) no . . C(40) C(53) 3.155(6) no . . C(41) C(48) 2.824(5) no . . C(41) C(53) 3.085(5) no . . C(43) C(46) 2.834(6) no . . C(43) C(51) 3.270(5) no . . C(43) C(53) 3.500(5) no . . C(44) C(47) 2.781(6) no . . C(44) C(51) 3.251(6) no . . C(44) C(52) 2.947(5) no . . C(45) C(48) 2.836(6) no . . C(49) C(52) 2.731(5) no . . C(49) C(53) 3.501(5) no . 4_565 C(50) C(53) 2.714(5) no . . C(51) C(54) 2.909(6) no . . O(1) O(6) 3.493(6) no . 5_545 O(1) C(33) 3.236(6) no . 5_545 O(1) C(34) 3.425(8) no . 5_545 O(2) C(33) 3.461(7) no . 5_545 O(2) C(38) 3.383(6) no . 6_455 O(2) C(45) 3.599(6) no . 7_465 O(4) O(21) 3.148(4) no . 6_455 O(4) C(30) 3.445(5) no . 2_665 O(4) C(49) 3.464(4) no . 6_455 O(4) C(49) 3.371(5) no . 7_465 O(5) C(8) 3.456(9) no . 5_554 O(6) O(1) 3.493(6) no . 5_554 O(6) N(3) 3.300(5) no . 6_454 O(6) C(1) 3.231(6) no . 5_554 O(6) C(57) 2.988(5) no . 6_454 O(6) C(58) 3.193(6) no . 6_454 O(7) C(31) 3.575(6) no . 7_564 O(9) O(22A) 3.083(12) no . . O(9) C(6) 3.407(6) no . 4_565 O(9) C(19) 3.487(6) no . . O(9) C(20) 3.565(6) no . . O(9) C(54) 3.261(5) no . 8_665 O(9) C(55) 3.429(6) no . 8_665 O(10) C(6) 3.549(6) no . 2_665 O(10) C(7) 3.320(7) no . 2_665 O(10) C(54) 3.246(5) no . 8_665 O(11) C(29) 3.288(13) no . 5_545 O(11) C(29) 3.288(12) no . 6_455 O(11) C(29) 3.288(13) no . 7_565 O(11) C(29) 3.288(12) no . 8_655 O(11) C(30) 3.514(10) no . 5_545 O(11) C(30) 3.514(11) no . 6_455 O(11) C(30) 3.515(10) no . 7_565 O(11) C(30) 3.515(11) no . 8_655 O(12) C(29) 3.557(10) no . 6_455 O(12) C(29) 3.454(10) no . 7_565 O(12) C(32) 3.234(9) no . 6_455 O(12) C(58) 3.538(11) no . . O(13) C(25) 3.383(13) no . 5_545 O(13) C(29) 3.467(14) no . 5_545 O(13) C(32) 2.987(13) no . 5_545 O(13) C(58) 3.232(16) no . . O(14) C(25) 3.435(12) no . 8_655 O(14) C(29) 3.272(14) no . 8_655 O(14) C(32) 3.577(14) no . 7_565 O(14) C(32) 3.388(14) no . 8_655 O(14) C(58) 3.418(17) no . . O(20) C(72) 2.55(3) no . . O(20) C(72) 2.55(3) no . 2_655 O(20) C(72) 2.55(3) no . 3_665 O(20) C(72) 2.55(3) no . 4_565 O(20) C(76) 3.36(5) no . . O(20) C(76) 3.36(5) no . 2_655 O(20) C(76) 3.36(5) no . 3_665 O(20) C(76) 3.36(5) no . 4_565 O(21) O(4) 3.148(4) no . 5_544 O(21) O(4) 3.148(4) no . 6_454 O(21) O(4) 3.148(4) no . 7_564 O(21) O(4) 3.148(4) no . 8_654 O(22A) O(9) 3.083(12) no . . O(22A) O(9) 3.083(12) no . 3_675 O(22B) C(46) 3.244(13) no . 3_675 O(22B) C(47) 3.379(13) no . 3_675 N(3) O(6) 3.300(5) no . 5_545 N(3) O(6) 3.300(5) no . 6_455 N(3) O(6) 3.300(5) no . 7_565 N(3) O(6) 3.300(5) no . 8_655 C(1) O(6) 3.231(6) no . 5_545 C(1) C(34) 3.558(8) no . 5_545 C(5) O(15B) 3.43(3) no . 4_565 C(5) O(77) 3.366(10) no . 2_655 C(6) O(9) 3.407(6) no . 2_655 C(6) O(10) 3.549(6) no . 4_465 C(7) O(10) 3.320(7) no . 4_465 C(8) O(5) 3.456(9) no . 5_545 C(8) C(45) 3.524(8) no . 7_465 C(8) C(47) 3.280(8) no . 5_545 C(19) O(9) 3.487(6) no . . C(20) O(9) 3.565(6) no . . C(25) O(13) 3.383(13) no . 5_554 C(25) O(14) 3.435(12) no . 8_564 C(29) O(11) 3.288(12) no . 6_454 C(29) O(12) 3.557(10) no . 6_454 C(29) O(12) 3.454(10) no . 7_464 C(29) O(13) 3.467(14) no . 5_554 C(29) O(14) 3.272(14) no . 8_564 C(30) O(4) 3.445(5) no . 4_465 C(30) O(11) 3.514(11) no . 6_454 C(31) O(7) 3.575(6) no . 7_465 C(31) C(50) 3.564(7) no . 6_455 C(32) O(12) 3.234(9) no . 6_454 C(32) O(13) 2.987(13) no . 5_554 C(32) O(14) 3.577(14) no . 7_464 C(32) O(14) 3.388(14) no . 8_564 C(33) O(1) 3.236(6) no . 5_554 C(33) O(2) 3.461(7) no . 5_554 C(33) C(57) 3.586(7) no . 6_454 C(33) C(58) 3.425(7) no . 6_454 C(34) O(1) 3.425(8) no . 5_554 C(34) C(1) 3.558(8) no . 5_554 C(38) O(2) 3.383(6) no . 6_454 C(45) O(2) 3.599(6) no . 7_564 C(45) C(8) 3.524(8) no . 7_564 C(46) O(22B) 3.244(13) no . 3_675 C(47) O(22B) 3.379(13) no . 3_675 C(47) C(8) 3.280(8) no . 5_554 C(49) O(4) 3.464(4) no . 6_454 C(49) O(4) 3.371(5) no . 7_564 C(50) C(31) 3.564(7) no . 6_454 C(53) C(72) 3.19(3) no . . C(53) C(72) 3.56(3) no . 2_655 C(53) C(76) 3.53(5) no . 2_655 C(53) C(76) 3.57(5) no . 3_665 C(54) O(9) 3.261(5) no . 8_664 C(54) O(10) 3.246(5) no . 8_664 C(55) O(9) 3.429(6) no . 8_664 C(57) O(6) 2.988(5) no . 5_545 C(57) O(6) 2.988(5) no . 6_455 C(57) O(6) 2.988(5) no . 7_565 C(57) O(6) 2.988(5) no . 8_655 C(57) C(33) 3.586(7) no . 5_545 C(57) C(33) 3.586(7) no . 6_455 C(57) C(33) 3.586(7) no . 7_565 C(57) C(33) 3.586(7) no . 8_655 C(58) Cl(2) 3.592(10) no . . C(58) O(6) 3.193(6) no . 5_545 C(58) O(6) 3.193(6) no . 6_455 C(58) O(6) 3.193(6) no . 7_565 C(58) O(6) 3.193(6) no . 8_655 C(58) O(12) 3.538(11) no . . C(58) O(12) 3.538(11) no . 2_655 C(58) O(12) 3.538(11) no . 3_665 C(58) O(12) 3.538(11) no . 4_565 C(58) O(13) 3.232(16) no . . C(58) O(13) 3.232(16) no . 2_655 C(58) O(13) 3.232(16) no . 3_665 C(58) O(13) 3.232(16) no . 4_565 C(58) O(14) 3.418(17) no . . C(58) O(14) 3.418(17) no . 2_655 C(58) O(14) 3.418(17) no . 3_665 C(58) O(14) 3.418(17) no . 4_565 C(58) C(33) 3.425(7) no . 5_545 C(58) C(33) 3.425(7) no . 6_455 C(58) C(33) 3.425(7) no . 7_565 C(58) C(33) 3.425(7) no . 8_655 Ni(1) H(1) 3.0690 no . . Ni(1) H(1) 3.0690 no . 2_655 Ni(1) H(1) 3.0690 no . 3_665 Ni(1) H(1) 3.0690 no . 4_565 Ni(1) H(5) 3.0303 no . . Ni(1) H(5) 3.0303 no . 2_655 Ni(1) H(5) 3.0303 no . 3_665 Ni(1) H(5) 3.0303 no . 4_565 Ni(2) H(49) 3.0567 no . . Ni(2) H(49) 3.0567 no . 2_655 Ni(2) H(49) 3.0567 no . 3_665 Ni(2) H(49) 3.0567 no . 4_565 Ni(2) H(53) 3.0296 no . . Ni(2) H(53) 3.0296 no . 2_655 Ni(2) H(53) 3.0296 no . 3_665 Ni(2) H(53) 3.0296 no . 4_565 O(1) H(1) 2.4512 no . . O(1) H(3) 2.6765 no . . O(1) H(7A) 3.2180 no . . O(1) H(7B) 2.4692 no . . O(1) H(20) 3.2248 no . 2_655 O(1) H(21) 3.5368 no . 2_655 O(2) H(6A) 3.2139 no . . O(2) H(6B) 2.5016 no . . O(3) H(18) 3.0211 no . . O(3) H(25) 2.6514 no . . O(3) H(30A) 3.2142 no . . O(3) H(30B) 2.4585 no . . O(3) H(31A) 2.5938 no . . O(3) H(31B) 2.8913 no . . O(4) H(29A) 3.2900 no . . O(4) H(29B) 2.5879 no . . O(5) H(25) 2.6384 no . . O(5) H(33A) 3.1969 no . . O(5) H(33B) 2.4245 no . . O(5) H(34A) 2.3261 no . . O(5) H(34B) 3.5711 no . . O(5) H(37) 3.0158 no . . O(6) H(32A) 3.2538 no . . O(6) H(32B) 2.5232 no . . O(7) H(39) 3.0912 no . 4_565 O(7) H(40) 3.5234 no . 4_565 O(7) H(49) 2.4270 no . . O(7) H(51) 2.7071 no . . O(7) H(55A) 3.2257 no . . O(7) H(55B) 2.4729 no . . O(8) H(54A) 3.2121 no . . O(8) H(54B) 2.4823 no . . O(19) H(5) 2.6658 no . . O(19) H(5) 2.6658 no . 2_655 O(19) H(5) 2.6658 no . 3_665 O(19) H(5) 2.6658 no . 4_565 O(20) H(53) 2.7162 no . . O(20) H(53) 2.7162 no . 2_655 O(20) H(53) 2.7162 no . 3_665 O(20) H(53) 2.7162 no . 4_565 O(21) H(49) 2.6644 no . . O(21) H(49) 2.6644 no . 2_655 O(21) H(49) 2.6644 no . 3_665 O(21) H(49) 2.6644 no . 4_565 N(1) H(1) 2.9352 no . 4_565 N(1) H(5) 2.8688 no . 2_655 N(2) H(40) 3.5532 no . . N(2) H(49) 2.9612 no . 2_655 N(2) H(53) 2.9351 no . 4_565 N(3) H(1) 2.7522 no . . N(3) H(1) 2.7522 no . 2_655 N(3) H(1) 2.7522 no . 3_665 N(3) H(1) 2.7522 no . 4_565 C(1) H(1) 3.5689 no . 4_565 C(1) H(3) 3.2574 no . . C(1) H(5) 3.1577 no . . C(1) H(5) 3.2218 no . 2_655 C(1) H(21) 3.4849 no . 2_655 C(2) H(6A) 2.6865 no . . C(2) H(6B) 2.6291 no . . C(2) H(11) 3.4683 no . . C(2) H(20) 3.5920 no . 2_655 C(2) H(21) 3.5381 no . 2_655 C(3) H(1) 3.2439 no . . C(3) H(5) 3.2275 no . . C(3) H(6A) 2.8255 no . . C(3) H(6B) 2.7465 no . . C(3) H(11) 2.6419 no . . C(3) H(21) 3.3772 no . . C(4) H(11) 2.5399 no . . C(4) H(21) 2.6001 no . . C(5) H(1) 3.1602 no . . C(5) H(1) 3.3279 no . 4_565 C(5) H(3) 3.2407 no . . C(5) H(5) 3.3923 no . 2_655 C(5) H(11) 3.3110 no . . C(5) H(21) 2.8115 no . . C(6) H(3) 2.5477 no . . C(6) H(20) 3.2097 no . 2_655 C(7) H(8A) 2.4789 no . . C(7) H(8B) 2.5944 no . . C(7) H(8C) 3.1730 no . . C(8) H(7A) 2.5650 no . . C(8) H(7B) 2.5185 no . . C(9) H(3) 2.6969 no . . C(9) H(5) 2.5956 no . . C(9) H(11) 2.6643 no . . C(9) H(21) 2.6762 no . . C(10) H(3) 3.1962 no . . C(10) H(5) 3.5170 no . . C(10) H(12) 3.2887 no . . C(10) H(14) 3.3080 no . . C(11) H(3) 3.1822 no . . C(11) H(13) 3.2483 no . . C(12) H(14) 3.2555 no . . C(13) H(11) 3.2581 no . . C(13) H(46) 3.2867 no . 2_655 C(14) H(12) 3.2521 no . . C(14) H(28) 3.2910 no . . C(15) H(11) 3.3313 no . . C(15) H(13) 3.2653 no . . C(15) H(28) 3.1827 no . . C(16) H(14) 2.6549 no . . C(16) H(18) 2.6667 no . . C(16) H(28) 2.6518 no . . C(17) H(19) 3.2959 no . . C(17) H(21) 3.3170 no . . C(17) H(28) 3.5566 no . . C(17) H(31A) 3.2958 no . . C(17) H(31B) 3.4295 no . . C(18) H(12) 3.1165 no . 4_565 C(18) H(20) 3.2575 no . . C(18) H(31A) 2.8209 no . . C(18) H(31B) 3.5884 no . . C(19) H(12) 3.1951 no . 4_565 C(19) H(21) 3.2674 no . . C(19) H(31A) 3.0961 no . . C(20) H(6A) 3.3888 no . 4_565 C(20) H(11) 3.4190 no . 4_565 C(20) H(18) 3.2602 no . . C(21) H(5) 3.1325 no . . C(21) H(19) 3.2662 no . . C(22) H(5) 3.0242 no . . C(22) H(18) 3.3174 no . . C(22) H(20) 3.2945 no . . C(23) H(14) 2.5526 no . . C(23) H(18) 2.5745 no . . C(23) H(25) 3.2801 no . . C(24) H(14) 3.2326 no . . C(24) H(18) 2.8351 no . . C(24) H(28) 3.2409 no . . C(24) H(29A) 2.6124 no . . C(24) H(29B) 2.7071 no . . C(25) H(29A) 2.6905 no . . C(25) H(29B) 2.8604 no . . C(25) H(32A) 2.7879 no . . C(25) H(32B) 2.6877 no . . C(26) H(28) 3.2385 no . . C(26) H(32A) 2.6690 no . . C(26) H(32B) 2.6245 no . . C(26) H(34A) 3.3657 no . . C(26) H(37) 2.8023 no . . C(26) H(47) 3.2398 no . . C(27) H(14) 3.5772 no . . C(27) H(25) 3.2897 no . . C(27) H(37) 2.5624 no . . C(27) H(47) 2.5657 no . . C(28) H(14) 2.7839 no . . C(28) H(18) 3.3318 no . . C(28) H(37) 3.2736 no . . C(28) H(47) 2.8877 no . . C(29) H(25) 2.5324 no . . C(29) H(31A) 2.8747 no . . C(29) H(31B) 3.2148 no . . C(30) H(31A) 2.7362 no . . C(30) H(31B) 2.5112 no . . C(30) H(31C) 3.2277 no . . C(31) H(29B) 3.1993 no . . C(31) H(30A) 3.2399 no . . C(31) H(30B) 2.5482 no . . C(32) H(25) 2.4810 no . . C(32) H(34A) 2.8493 no . . C(33) H(34A) 2.5068 no . . C(33) H(34B) 2.6900 no . . C(33) H(34C) 3.2153 no . . C(34) H(32B) 3.3842 no . . C(34) H(33A) 3.1854 no . . C(34) H(33B) 2.4302 no . . C(35) H(28) 2.6294 no . . C(35) H(34A) 3.4096 no . . C(35) H(37) 2.6666 no . . C(35) H(47) 2.6630 no . . C(36) H(28) 3.5156 no . . C(36) H(34A) 2.8786 no . . C(36) H(38) 3.2780 no . . C(36) H(40) 3.3280 no . . C(37) H(34A) 2.6452 no . . C(37) H(34C) 3.4146 no . . C(37) H(39) 3.2568 no . . C(37) H(45) 3.3329 no . 2_655 C(38) H(34A) 3.0311 no . . C(38) H(34C) 3.1505 no . . C(38) H(40) 3.2644 no . . C(38) H(44) 3.0148 no . 2_655 C(38) H(45) 2.8917 no . 2_655 C(39) H(34A) 3.5839 no . . C(39) H(34C) 3.5554 no . . C(39) H(37) 3.2631 no . . C(39) H(44) 2.9893 no . 2_655 C(40) H(38) 3.2586 no . . C(40) H(53) 2.9840 no . . C(41) H(34A) 3.5214 no . . C(41) H(37) 3.3294 no . . C(41) H(39) 3.2822 no . . C(41) H(53) 2.8960 no . . C(42) H(40) 2.6643 no . . C(42) H(44) 2.6704 no . . C(42) H(51) 2.7659 no . . C(42) H(53) 2.5656 no . . C(43) H(45) 3.2877 no . . C(43) H(47) 3.3333 no . . C(43) H(51) 3.2308 no . . C(43) H(53) 3.5766 no . . C(44) H(38) 3.4619 no . 4_565 C(44) H(46) 3.2523 no . . C(44) H(51) 3.1192 no . . C(45) H(13) 3.3551 no . 4_565 C(45) H(38) 3.1899 no . 4_565 C(45) H(47) 3.2711 no . . C(46) H(13) 2.7019 no . 4_565 C(46) H(44) 3.2557 no . . C(47) H(13) 3.3517 no . 4_565 C(47) H(28) 3.3247 no . . C(47) H(45) 3.2674 no . . C(48) H(28) 3.1463 no . . C(48) H(44) 3.3162 no . . C(48) H(46) 3.3127 no . . C(49) H(40) 3.1779 no . 4_565 C(49) H(49) 3.4577 no . 2_655 C(49) H(51) 3.2680 no . . C(49) H(53) 3.1489 no . . C(49) H(53) 3.3931 no . 4_565 C(50) H(39) 3.1186 no . 4_565 C(50) H(40) 3.3547 no . 4_565 C(50) H(44) 3.5897 no . . C(50) H(54A) 2.8336 no . . C(50) H(54B) 2.5684 no . . C(51) H(39) 3.3199 no . 4_565 C(51) H(40) 3.3723 no . . C(51) H(44) 2.6481 no . . C(51) H(49) 3.2552 no . . C(51) H(53) 3.2523 no . . C(51) H(54A) 3.0819 no . . C(51) H(54B) 2.6772 no . . C(52) H(40) 2.5757 no . . C(52) H(44) 2.6039 no . . C(53) H(40) 2.7112 no . . C(53) H(44) 3.5225 no . . C(53) H(49) 3.1499 no . . C(53) H(49) 3.3576 no . 2_655 C(53) H(51) 3.2689 no . . C(53) H(53) 3.5061 no . 4_565 C(54) H(39) 3.4462 no . 4_565 C(54) H(51) 2.6589 no . . C(55) H(56A) 2.5574 no . . C(55) H(56B) 2.6009 no . . C(55) H(56C) 3.1996 no . . C(56) H(55A) 2.6155 no . . C(56) H(55B) 2.5551 no . . C(57) H(1) 3.1885 no . . C(57) H(1) 3.1885 no . 2_655 C(57) H(1) 3.1885 no . 3_665 C(57) H(1) 3.1885 no . 4_565 H(1) H(5) 3.3918 no . 2_655 H(1) H(21) 3.4066 no . 2_655 H(3) H(6A) 2.3792 no . . H(3) H(6B) 2.3151 no . . H(3) H(11) 2.7246 no . . H(5) H(21) 2.8419 no . . H(6A) H(7A) 2.2927 no . . H(6A) H(7B) 2.4125 no . . H(6A) H(20) 2.5359 no . 2_655 H(6B) H(7A) 2.4197 no . . H(6B) H(7B) 2.8453 no . . H(7A) H(8A) 2.7899 no . . H(7A) H(8B) 2.4399 no . . H(7A) H(8C) 3.4782 no . . H(7B) H(8A) 2.2630 no . . H(7B) H(8B) 2.8955 no . . H(7B) H(8C) 3.3844 no . . H(7B) H(20) 3.3640 no . 2_655 H(11) H(12) 2.3017 no . . H(12) H(13) 2.3766 no . . H(12) H(18) 3.1955 no . 2_655 H(12) H(19) 3.2919 no . 2_655 H(13) H(14) 2.2468 no . . H(13) H(45) 3.4287 no . 2_655 H(13) H(46) 2.3428 no . 2_655 H(13) H(47) 3.4306 no . 2_655 H(14) H(28) 2.9425 no . . H(14) H(37) 3.4090 no . . H(18) H(19) 2.3038 no . . H(18) H(31A) 2.9030 no . . H(19) H(20) 2.3637 no . . H(19) H(31A) 3.3807 no . . H(20) H(21) 2.2996 no . . H(25) H(29A) 2.2394 no . . H(25) H(29B) 2.4060 no . . H(25) H(32A) 2.3379 no . . H(25) H(32B) 2.2148 no . . H(28) H(47) 3.0196 no . . H(29A) H(30A) 2.2399 no . . H(29A) H(30B) 2.4666 no . . H(29B) H(30A) 2.4817 no . . H(29B) H(30B) 2.8399 no . . H(29B) H(31A) 2.8493 no . . H(30A) H(31B) 3.3907 no . . H(30B) H(31A) 3.0031 no . . H(30B) H(31B) 2.2591 no . . H(30B) H(31C) 3.3737 no . . H(32A) H(33A) 2.2663 no . . H(32A) H(33B) 2.4678 no . . H(32B) H(33A) 2.4802 no . . H(32B) H(33B) 2.8470 no . . H(32B) H(34A) 3.1497 no . . H(33A) H(34A) 3.4545 no . . H(33A) H(34B) 3.3866 no . . H(33B) H(34A) 2.4553 no . . H(33B) H(34B) 2.4150 no . . H(33B) H(34C) 3.3848 no . . H(34A) H(37) 2.8546 no . . H(34A) H(38) 3.4373 no . . H(34C) H(38) 3.2283 no . . H(37) H(38) 2.2939 no . . H(37) H(45) 3.2291 no . 2_655 H(38) H(39) 2.3581 no . . H(38) H(44) 2.9657 no . 2_655 H(38) H(45) 2.4174 no . 2_655 H(39) H(40) 2.2938 no . . H(39) H(44) 2.9471 no . 2_655 H(39) H(51) 3.3428 no . 2_655 H(39) H(54A) 2.8610 no . 2_655 H(40) H(49) 3.1304 no . 2_655 H(40) H(53) 2.7483 no . . H(44) H(45) 2.2752 no . . H(44) H(51) 2.6084 no . . H(45) H(46) 2.3774 no . . H(46) H(47) 2.3058 no . . H(49) H(53) 3.5115 no . 4_565 H(51) H(54A) 2.6640 no . . H(51) H(54B) 2.2809 no . . H(54A) H(55A) 2.3013 no . . H(54A) H(55B) 2.4640 no . . H(54B) H(55A) 2.4676 no . . H(54B) H(55B) 2.8630 no . . H(55A) H(56A) 2.9058 no . . H(55A) H(56B) 2.4660 no . . H(55A) H(56C) 3.5045 no . . H(55B) H(56A) 2.3526 no . . H(55B) H(56B) 2.8805 no . . H(55B) H(56C) 3.4385 no . . Cl(1) H(6A) 2.9883 no . 2_665 Cl(1) H(6A) 2.9883 no . 4_565 Cl(1) H(7A) 3.3352 no . 2_665 Cl(1) H(7A) 3.3352 no . 4_565 Cl(1) H(19) 3.5693 no . . Cl(1) H(19) 3.5693 no . 3_675 Cl(1) H(54A) 3.3891 no . 6_455 Cl(1) H(54A) 3.3891 no . 8_665 Cl(1) H(54B) 3.4270 no . 6_455 Cl(1) H(54B) 3.4270 no . 8_665 Cl(2) H(29A) 3.2180 no . 5_545 Cl(2) H(29A) 3.2180 no . 6_455 Cl(2) H(29A) 3.2180 no . 7_565 Cl(2) H(29A) 3.2180 no . 8_655 Cl(3B) H(11) 3.4285 no . . Cl(3B) H(12) 3.1457 no . . Cl(3B) H(28) 3.2457 no . 2_655 O(1) H(33A) 3.3759 no . 5_545 O(1) H(33B) 2.5030 no . 5_545 O(1) H(34B) 2.6503 no . 5_545 O(1) H(34C) 3.3177 no . 6_455 O(2) H(33B) 2.5722 no . 5_545 O(2) H(38) 2.4376 no . 6_455 O(2) H(45) 2.8769 no . 7_465 O(3) H(55B) 3.5948 no . 7_465 O(3) H(56A) 2.8069 no . 7_465 O(4) H(30A) 2.6777 no . 2_665 O(4) H(30B) 3.4142 no . 2_665 O(4) H(49) 3.3724 no . 6_455 O(4) H(49) 2.4416 no . 7_465 O(5) H(8A) 2.8827 no . 5_554 O(5) H(8C) 3.2936 no . 5_554 O(6) H(1) 2.3169 no . 5_554 O(6) H(33A) 2.8160 no . 4_465 O(7) H(30B) 2.8706 no . 7_564 O(7) H(31B) 2.8780 no . 7_564 O(7) H(31C) 3.2942 no . 6_454 O(8) H(18) 3.3422 no . 6_454 O(8) H(19) 3.1406 no . 6_454 O(8) H(30B) 2.7295 no . 7_564 O(8) H(31A) 2.9894 no . 6_454 O(9) H(3) 3.5090 no . 4_565 O(9) H(6A) 2.4634 no . 4_565 O(9) H(19) 2.8766 no . . O(9) H(20) 3.0385 no . . O(9) H(54A) 2.7691 no . 8_665 O(9) H(54B) 3.2036 no . 8_665 O(9) H(55A) 2.7341 no . 8_665 O(10) H(6A) 2.8883 no . 2_665 O(10) H(6A) 3.2347 no . 4_565 O(10) H(7A) 2.7509 no . 2_665 O(10) H(7A) 3.0529 no . 4_565 O(10) H(7B) 3.2779 no . 2_665 O(10) H(19) 3.5257 no . 3_675 O(10) H(20) 3.1425 no . 3_675 O(10) H(51) 2.8063 no . 8_665 O(10) H(54A) 2.8554 no . 8_665 O(10) H(54B) 2.7244 no . 8_665 O(11) H(29A) 2.8707 no . 5_545 O(11) H(29A) 2.8706 no . 6_455 O(11) H(29A) 2.8714 no . 7_565 O(11) H(29A) 2.8715 no . 8_655 O(11) H(29B) 3.0854 no . 5_545 O(11) H(29B) 3.0856 no . 6_455 O(11) H(29B) 3.0864 no . 7_565 O(11) H(29B) 3.0861 no . 8_655 O(11) H(30A) 2.8617 no . 5_545 O(11) H(30A) 2.8614 no . 6_455 O(11) H(30A) 2.8620 no . 7_565 O(11) H(30A) 2.8622 no . 8_655 O(12) H(25) 2.7068 no . 6_455 O(12) H(25) 3.1018 no . 7_565 O(12) H(29A) 3.0486 no . 6_455 O(12) H(29A) 2.5568 no . 7_565 O(12) H(29B) 3.1190 no . 6_455 O(12) H(29B) 3.5704 no . 7_565 O(12) H(32A) 2.8356 no . 6_455 O(12) H(32B) 2.7281 no . 6_455 O(12) H(32B) 3.0438 no . 7_565 O(13) H(25) 2.4659 no . 5_545 O(13) H(29A) 2.7867 no . 5_545 O(13) H(29A) 3.2640 no . 6_455 O(13) H(29B) 3.2293 no . 5_545 O(13) H(32A) 2.8210 no . 5_545 O(13) H(32B) 2.2920 no . 5_545 O(13) H(32B) 3.4622 no . 6_455 O(14) H(25) 3.3123 no . 7_565 O(14) H(25) 2.5920 no . 8_655 O(14) H(29A) 2.4391 no . 8_655 O(14) H(29B) 3.5990 no . 7_565 O(14) H(29B) 3.2606 no . 8_655 O(14) H(32A) 3.1293 no . 7_565 O(14) H(32A) 3.3876 no . 8_655 O(14) H(32B) 3.1340 no . 7_565 O(14) H(32B) 2.5468 no . 8_655 O(15B) H(5) 2.5389 no . 2_655 O(15B) H(11) 2.4915 no . . O(15B) H(12) 3.1129 no . . O(16A) H(13) 3.5072 no . . O(16A) H(14) 3.5719 no . . O(16A) H(28) 3.5785 no . . O(16B) H(28) 3.4112 no . 2_655 O(17A) H(53) 3.2036 no . . O(17A) H(53) 2.6640 no . 2_655 O(17B) H(11) 3.5883 no . . O(17B) H(12) 3.3045 no . . O(18A) H(28) 3.4062 no . . O(18A) H(53) 2.8798 no . . O(18B) H(12) 2.5785 no . . O(18B) H(18) 3.4678 no . 2_655 O(18B) H(28) 2.0626 no . 2_655 O(21) H(30A) 3.3280 no . 5_544 O(21) H(30A) 3.3280 no . 6_454 O(21) H(30A) 3.3280 no . 7_564 O(21) H(30A) 3.3280 no . 8_654 O(22A) H(19) 3.1636 no . . O(22A) H(19) 3.1636 no . 3_675 O(22A) H(55A) 3.1795 no . 6_455 O(22A) H(55A) 3.1795 no . 8_665 O(22A) H(56B) 3.3995 no . 6_455 O(22A) H(56B) 3.3995 no . 8_665 O(22B) H(8B) 3.5914 no . 7_564 O(22B) H(8C) 3.5001 no . 7_564 O(22B) H(13) 3.5699 no . 2_665 O(22B) H(13) 3.4755 no . 4_565 O(22B) H(46) 2.7445 no . . O(22B) H(46) 2.5530 no . 3_675 O(22B) H(47) 2.8369 no . 3_675 O(22B) H(56B) 2.8383 no . 8_665 O(71) H(53) 3.4458 no . 4_565 O(73) H(28) 2.8343 no . 2_655 O(77) H(5) 2.7099 no . . O(77) H(5) 3.1318 no . 4_565 O(77) H(11) 3.1963 no . 4_565 O(81) H(28) 3.2633 no . 4_565 N(1) H(34C) 3.5230 no . 6_455 N(2) H(31C) 3.4027 no . 6_454 C(1) H(33A) 3.4814 no . 5_545 C(1) H(33B) 3.5045 no . 5_545 C(1) H(34B) 3.0106 no . 5_545 C(1) H(34C) 3.0523 no . 6_455 C(2) H(33B) 3.4259 no . 5_545 C(2) H(34B) 3.2469 no . 5_545 C(2) H(34C) 2.9372 no . 6_455 C(3) H(34C) 3.3375 no . 6_455 C(6) H(33B) 3.3485 no . 5_545 C(6) H(38) 3.1349 no . 6_455 C(6) H(39) 3.5667 no . 6_455 C(6) H(54A) 3.5691 no . 7_465 C(7) H(33B) 3.0795 no . 5_545 C(7) H(38) 3.2403 no . 6_455 C(8) H(33B) 3.1544 no . 5_545 C(8) H(38) 3.4705 no . 6_455 C(8) H(45) 2.9244 no . 7_465 C(8) H(46) 3.4779 no . 7_465 C(8) H(47) 3.3031 no . 5_545 C(9) H(55B) 3.5634 no . 7_465 C(10) H(55A) 3.5615 no . 7_465 C(10) H(55B) 3.1891 no . 7_465 C(11) H(55A) 3.3819 no . 7_465 C(12) H(55A) 3.4982 no . 7_465 C(13) H(56B) 3.2531 no . 7_465 C(14) H(56A) 3.1143 no . 7_465 C(14) H(56B) 3.2881 no . 7_465 C(15) H(55B) 3.2411 no . 7_465 C(15) H(56A) 3.3852 no . 7_465 C(19) H(54B) 3.2908 no . 6_455 C(21) H(34B) 3.5355 no . 6_455 C(24) H(56A) 3.3531 no . 7_465 C(24) H(56C) 3.5514 no . 6_455 C(25) H(56C) 3.4202 no . 6_455 C(26) H(8A) 3.4735 no . 5_554 C(27) H(8A) 3.5558 no . 5_554 C(29) H(30A) 3.1514 no . 2_665 C(29) H(56A) 3.1942 no . 7_465 C(30) H(29B) 3.2252 no . 4_465 C(30) H(30A) 3.0071 no . 2_665 C(30) H(49) 3.1579 no . 7_465 C(30) H(56A) 3.3250 no . 7_465 C(31) H(40) 3.5240 no . 6_455 C(31) H(49) 2.8995 no . 7_465 C(32) H(8C) 3.5385 no . 5_554 C(33) H(1) 2.9231 no . 5_554 C(34) H(1) 2.7209 no . 5_554 C(34) H(21) 3.4293 no . 6_454 C(34) H(33A) 3.3706 no . 4_465 C(35) H(8A) 3.1614 no . 5_554 C(38) H(6B) 3.0216 no . 6_454 C(39) H(6B) 3.1012 no . 6_454 C(43) H(8A) 3.4872 no . 5_554 C(45) H(8B) 2.9528 no . 7_564 C(45) H(8C) 3.5637 no . 7_564 C(46) H(8A) 3.2264 no . 5_554 C(46) H(8B) 3.1627 no . 5_554 C(46) H(8B) 3.0877 no . 7_564 C(47) H(8A) 2.6393 no . 5_554 C(47) H(8B) 3.2141 no . 5_554 C(47) H(8C) 3.5174 no . 5_554 C(48) H(8A) 2.7747 no . 5_554 C(49) H(31C) 3.0233 no . 6_454 C(49) H(31C) 3.5794 no . 7_564 C(50) H(31C) 2.7895 no . 6_454 C(51) H(31C) 2.9790 no . 6_454 C(52) H(31C) 3.3505 no . 6_454 C(53) H(31C) 3.5130 no . 6_454 C(54) H(19) 3.5434 no . 6_454 C(54) H(30B) 3.5964 no . 7_564 C(55) H(19) 3.5828 no . 6_454 C(55) H(30B) 3.1135 no . 7_564 C(56) H(18) 3.5775 no . 6_454 C(56) H(29B) 3.5454 no . 6_454 C(56) H(30B) 3.0437 no . 7_564 C(57) H(33A) 3.1623 no . 5_545 C(57) H(33A) 3.1623 no . 6_455 C(57) H(33A) 3.1623 no . 7_565 C(57) H(33A) 3.1623 no . 8_655 C(58) H(32B) 3.2185 no . 5_545 C(58) H(32B) 3.2185 no . 6_455 C(58) H(32B) 3.2185 no . 7_565 C(58) H(32B) 3.2185 no . 8_655 C(58) H(33A) 2.9871 no . 5_545 C(58) H(33A) 2.9871 no . 6_455 C(58) H(33A) 2.9871 no . 7_565 C(58) H(33A) 2.9871 no . 8_655 C(60) H(13) 3.5685 no . 2_665 C(60) H(13) 3.5685 no . 4_565 C(60) H(46) 3.2873 no . . C(60) H(46) 3.2873 no . 3_675 C(60) H(56B) 3.2388 no . 6_455 C(60) H(56B) 3.2388 no . 8_665 C(72) H(53) 2.8851 no . . C(72) H(53) 2.6271 no . 4_565 C(74) H(44) 3.5432 no . 3_665 C(76) H(44) 3.3043 no . 4_565 C(76) H(53) 2.6416 no . 3_665 C(76) H(53) 3.4374 no . 4_565 C(78) H(5) 3.2137 no . . C(80) H(12) 3.0938 no . 2_655 C(80) H(28) 2.8598 no . 3_665 H(1) O(6) 2.3169 no . 5_545 H(1) C(33) 2.9231 no . 5_545 H(1) C(34) 2.7209 no . 5_545 H(1) H(33A) 2.9008 no . 5_545 H(1) H(33B) 2.9414 no . 5_545 H(1) H(34A) 3.5923 no . 5_545 H(1) H(34B) 2.3443 no . 5_545 H(1) H(34C) 3.0802 no . 5_545 H(1) H(34C) 3.3405 no . 6_455 H(3) O(9) 3.5090 no . 2_655 H(3) H(39) 3.3371 no . 6_455 H(3) H(54A) 2.8676 no . 7_465 H(3) H(55A) 3.5478 no . 7_465 H(3) H(55B) 3.5346 no . 7_465 H(5) O(15B) 2.5389 no . 4_565 H(5) O(77) 2.7099 no . . H(5) O(77) 3.1318 no . 2_655 H(5) C(78) 3.2137 no . . H(6A) Cl(1) 2.9883 no . 2_655 H(6A) O(9) 2.4634 no . 2_655 H(6A) O(10) 3.2347 no . 2_655 H(6A) O(10) 2.8883 no . 4_465 H(6A) H(54A) 3.1655 no . 7_465 H(6B) C(38) 3.0216 no . 6_455 H(6B) C(39) 3.1012 no . 6_455 H(6B) H(34C) 3.5745 no . 6_455 H(6B) H(38) 2.4268 no . 6_455 H(6B) H(39) 2.5789 no . 6_455 H(6B) H(54A) 3.0365 no . 7_465 H(7A) Cl(1) 3.3352 no . 2_655 H(7A) O(10) 3.0529 no . 2_655 H(7A) O(10) 2.7509 no . 4_465 H(7A) H(7A) 3.2540 no . 3_565 H(7A) H(38) 3.5527 no . 6_455 H(7B) O(10) 3.2779 no . 4_465 H(7B) H(33B) 2.9028 no . 5_545 H(7B) H(34B) 3.2470 no . 5_545 H(8A) O(5) 2.8827 no . 5_545 H(8A) C(26) 3.4735 no . 5_545 H(8A) C(27) 3.5558 no . 5_545 H(8A) C(35) 3.1614 no . 5_545 H(8A) C(43) 3.4872 no . 5_545 H(8A) C(46) 3.2264 no . 5_545 H(8A) C(47) 2.6393 no . 5_545 H(8A) C(48) 2.7747 no . 5_545 H(8A) H(33B) 3.0182 no . 5_545 H(8A) H(47) 2.7670 no . 5_545 H(8B) O(22B) 3.5914 no . 7_465 H(8B) C(45) 2.9528 no . 7_465 H(8B) C(46) 3.1627 no . 5_545 H(8B) C(46) 3.0877 no . 7_465 H(8B) C(47) 3.2141 no . 5_545 H(8B) H(8B) 3.1948 no . 3_565 H(8B) H(45) 2.5906 no . 7_465 H(8B) H(46) 3.2096 no . 5_545 H(8B) H(46) 2.7898 no . 7_465 H(8B) H(47) 3.3562 no . 5_545 H(8C) O(5) 3.2936 no . 5_545 H(8C) O(22B) 3.5001 no . 7_465 H(8C) C(32) 3.5385 no . 5_545 H(8C) C(45) 3.5637 no . 7_465 H(8C) C(47) 3.5174 no . 5_545 H(8C) H(32A) 3.0913 no . 5_545 H(8C) H(33B) 3.2526 no . 5_545 H(8C) H(38) 3.5223 no . 6_455 H(8C) H(45) 2.8715 no . 7_465 H(8C) H(46) 3.2928 no . 7_465 H(8C) H(47) 3.2665 no . 5_545 H(11) Cl(3B) 3.4285 no . . H(11) O(15B) 2.4915 no . . H(11) O(17B) 3.5883 no . . H(11) O(77) 3.1963 no . 2_655 H(12) Cl(3B) 3.1457 no . . H(12) O(15B) 3.1129 no . . H(12) O(17B) 3.3045 no . . H(12) O(18B) 2.5785 no . . H(12) C(80) 3.0938 no . 4_565 H(13) O(16A) 3.5072 no . . H(13) O(22B) 3.4755 no . 2_655 H(13) O(22B) 3.5699 no . 4_465 H(13) C(60) 3.5685 no . 2_655 H(13) H(56B) 3.2967 no . 7_465 H(14) O(16A) 3.5719 no . . H(14) H(56A) 3.0282 no . 7_465 H(14) H(56B) 3.3503 no . 7_465 H(18) O(8) 3.3422 no . 6_455 H(18) O(18B) 3.4678 no . 4_565 H(18) C(56) 3.5775 no . 6_455 H(18) H(56C) 3.1627 no . 6_455 H(19) Cl(1) 3.5693 no . . H(19) O(8) 3.1406 no . 6_455 H(19) O(9) 2.8766 no . . H(19) O(10) 3.5257 no . 3_675 H(19) O(22A) 3.1636 no . . H(19) C(54) 3.5434 no . 6_455 H(19) C(55) 3.5828 no . 6_455 H(19) H(54B) 2.7528 no . 6_455 H(19) H(55A) 3.4611 no . 6_455 H(20) O(9) 3.0385 no . . H(20) O(10) 3.1425 no . 3_675 H(21) C(34) 3.4293 no . 6_455 H(21) H(34B) 2.6461 no . 6_455 H(21) H(34C) 3.3629 no . 6_455 H(25) O(12) 2.7068 no . 6_454 H(25) O(12) 3.1018 no . 7_464 H(25) O(13) 2.4659 no . 5_554 H(25) O(14) 3.3123 no . 7_464 H(25) O(14) 2.5920 no . 8_564 H(25) H(56C) 3.2877 no . 6_455 H(28) Cl(3B) 3.2457 no . 4_565 H(28) O(16A) 3.5785 no . . H(28) O(16B) 3.4112 no . 4_565 H(28) O(18A) 3.4062 no . . H(28) O(18B) 2.0626 no . 4_565 H(28) O(73) 2.8343 no . 4_565 H(28) O(81) 3.2633 no . 2_655 H(28) C(80) 2.8598 no . 3_665 H(29A) Cl(2) 3.2180 no . 6_454 H(29A) O(11) 2.8706 no . 6_454 H(29A) O(12) 3.0486 no . 6_454 H(29A) O(12) 2.5568 no . 7_464 H(29A) O(13) 2.7867 no . 5_554 H(29A) O(13) 3.2640 no . 6_454 H(29A) O(14) 2.4391 no . 8_564 H(29A) H(29B) 3.0622 no . 4_465 H(29A) H(56A) 2.9970 no . 7_465 H(29A) H(56C) 3.4031 no . 7_465 H(29B) O(11) 3.0856 no . 6_454 H(29B) O(12) 3.1190 no . 6_454 H(29B) O(12) 3.5704 no . 7_464 H(29B) O(13) 3.2293 no . 5_554 H(29B) O(14) 3.5990 no . 7_464 H(29B) O(14) 3.2606 no . 8_564 H(29B) C(30) 3.2252 no . 2_665 H(29B) C(56) 3.5454 no . 6_455 H(29B) H(29A) 3.0622 no . 2_665 H(29B) H(30A) 2.5032 no . 2_665 H(29B) H(30B) 3.2343 no . 2_665 H(29B) H(56C) 2.8389 no . 6_455 H(30A) O(4) 2.6777 no . 4_465 H(30A) O(11) 2.8614 no . 6_454 H(30A) O(21) 3.3280 no . 6_455 H(30A) C(29) 3.1514 no . 4_465 H(30A) C(30) 3.0071 no . 4_465 H(30A) H(29B) 2.5032 no . 4_465 H(30A) H(30A) 2.8535 no . 2_665 H(30A) H(30A) 2.8535 no . 4_465 H(30A) H(49) 3.2665 no . 7_465 H(30B) O(4) 3.4142 no . 4_465 H(30B) O(7) 2.8706 no . 7_465 H(30B) O(8) 2.7295 no . 7_465 H(30B) C(54) 3.5964 no . 7_465 H(30B) C(55) 3.1135 no . 7_465 H(30B) C(56) 3.0437 no . 7_465 H(30B) H(29B) 3.2343 no . 4_465 H(30B) H(49) 3.0566 no . 7_465 H(30B) H(55B) 2.7328 no . 7_465 H(30B) H(56A) 2.6366 no . 7_465 H(30B) H(56C) 3.2721 no . 7_465 H(31A) O(8) 2.9894 no . 6_455 H(31A) H(54B) 3.3103 no . 6_455 H(31B) O(7) 2.8780 no . 7_465 H(31B) H(40) 3.3496 no . 6_455 H(31B) H(49) 2.9129 no . 7_465 H(31B) H(55B) 2.9322 no . 7_465 H(31C) O(7) 3.2942 no . 6_455 H(31C) N(2) 3.4027 no . 6_455 H(31C) C(49) 3.0233 no . 6_455 H(31C) C(49) 3.5794 no . 7_465 H(31C) C(50) 2.7895 no . 6_455 H(31C) C(51) 2.9790 no . 6_455 H(31C) C(52) 3.3505 no . 6_455 H(31C) C(53) 3.5130 no . 6_455 H(31C) H(40) 2.8331 no . 6_455 H(31C) H(49) 3.4526 no . 6_455 H(31C) H(49) 2.7944 no . 7_465 H(31C) H(51) 3.3940 no . 6_455 H(31C) H(54B) 3.2468 no . 6_455 H(32A) O(12) 2.8356 no . 6_454 H(32A) O(13) 2.8210 no . 5_554 H(32A) O(14) 3.1293 no . 7_464 H(32A) O(14) 3.3876 no . 8_564 H(32A) H(8C) 3.0913 no . 5_554 H(32B) O(12) 2.7281 no . 6_454 H(32B) O(12) 3.0438 no . 7_464 H(32B) O(13) 2.2920 no . 5_554 H(32B) O(13) 3.4622 no . 6_454 H(32B) O(14) 3.1340 no . 7_464 H(32B) O(14) 2.5468 no . 8_564 H(32B) C(58) 3.2185 no . 6_454 H(32B) H(33A) 3.2078 no . 4_465 H(33A) O(1) 3.3759 no . 5_554 H(33A) O(6) 2.8160 no . 2_665 H(33A) C(1) 3.4814 no . 5_554 H(33A) C(34) 3.3706 no . 2_665 H(33A) C(57) 3.1623 no . 6_454 H(33A) C(58) 2.9871 no . 6_454 H(33A) H(1) 2.9008 no . 5_554 H(33A) H(32B) 3.2078 no . 2_665 H(33A) H(34C) 3.0233 no . 2_665 H(33B) O(1) 2.5030 no . 5_554 H(33B) O(2) 2.5722 no . 5_554 H(33B) C(1) 3.5045 no . 5_554 H(33B) C(2) 3.4259 no . 5_554 H(33B) C(6) 3.3485 no . 5_554 H(33B) C(7) 3.0795 no . 5_554 H(33B) C(8) 3.1544 no . 5_554 H(33B) H(1) 2.9414 no . 5_554 H(33B) H(7B) 2.9028 no . 5_554 H(33B) H(8A) 3.0182 no . 5_554 H(33B) H(8C) 3.2526 no . 5_554 H(34A) H(1) 3.5923 no . 5_554 H(34B) O(1) 2.6503 no . 5_554 H(34B) C(1) 3.0106 no . 5_554 H(34B) C(2) 3.2469 no . 5_554 H(34B) C(21) 3.5355 no . 6_454 H(34B) H(1) 2.3443 no . 5_554 H(34B) H(7B) 3.2470 no . 5_554 H(34B) H(21) 2.6461 no . 6_454 H(34C) O(1) 3.3177 no . 6_454 H(34C) N(1) 3.5230 no . 6_454 H(34C) C(1) 3.0523 no . 6_454 H(34C) C(2) 2.9372 no . 6_454 H(34C) C(3) 3.3375 no . 6_454 H(34C) H(1) 3.0802 no . 5_554 H(34C) H(1) 3.3405 no . 6_454 H(34C) H(6B) 3.5745 no . 6_454 H(34C) H(21) 3.3629 no . 6_454 H(34C) H(33A) 3.0233 no . 4_465 H(38) O(2) 2.4376 no . 6_454 H(38) C(6) 3.1349 no . 6_454 H(38) C(7) 3.2403 no . 6_454 H(38) C(8) 3.4705 no . 6_454 H(38) H(6B) 2.4268 no . 6_454 H(38) H(7A) 3.5527 no . 6_454 H(38) H(8C) 3.5223 no . 6_454 H(39) C(6) 3.5667 no . 6_454 H(39) H(3) 3.3371 no . 6_454 H(39) H(6B) 2.5789 no . 6_454 H(40) C(31) 3.5240 no . 6_454 H(40) H(31B) 3.3496 no . 6_454 H(40) H(31C) 2.8331 no . 6_454 H(44) C(74) 3.5432 no . 3_665 H(44) C(76) 3.3043 no . 2_655 H(45) O(2) 2.8769 no . 7_564 H(45) C(8) 2.9244 no . 7_564 H(45) H(8B) 2.5906 no . 7_564 H(45) H(8C) 2.8715 no . 7_564 H(46) O(22B) 2.7445 no . . H(46) O(22B) 2.5530 no . 3_675 H(46) C(8) 3.4779 no . 7_564 H(46) C(60) 3.2873 no . . H(46) H(8B) 3.2096 no . 5_554 H(46) H(8B) 2.7898 no . 7_564 H(46) H(8C) 3.2928 no . 7_564 H(46) H(46) 3.5989 no . 3_675 H(47) O(22B) 2.8369 no . 3_675 H(47) C(8) 3.3031 no . 5_554 H(47) H(8A) 2.7670 no . 5_554 H(47) H(8B) 3.3562 no . 5_554 H(47) H(8C) 3.2665 no . 5_554 H(49) O(4) 3.3724 no . 6_454 H(49) O(4) 2.4416 no . 7_564 H(49) C(30) 3.1579 no . 7_564 H(49) C(31) 2.8995 no . 7_564 H(49) H(30A) 3.2665 no . 7_564 H(49) H(30B) 3.0566 no . 7_564 H(49) H(31B) 2.9129 no . 7_564 H(49) H(31C) 3.4526 no . 6_454 H(49) H(31C) 2.7944 no . 7_564 H(51) O(10) 2.8063 no . 8_664 H(51) H(31C) 3.3940 no . 6_454 H(53) O(17A) 3.2036 no . . H(53) O(17A) 2.6640 no . 4_565 H(53) O(18A) 2.8798 no . . H(53) O(71) 3.4458 no . 2_655 H(53) C(72) 2.8851 no . . H(53) C(72) 2.6271 no . 2_655 H(53) C(76) 3.4374 no . 2_655 H(53) C(76) 2.6416 no . 3_665 H(54A) Cl(1) 3.3891 no . 6_454 H(54A) O(9) 2.7691 no . 8_664 H(54A) O(10) 2.8554 no . 8_664 H(54A) C(6) 3.5691 no . 7_564 H(54A) H(3) 2.8676 no . 7_564 H(54A) H(6A) 3.1655 no . 7_564 H(54A) H(6B) 3.0365 no . 7_564 H(54B) Cl(1) 3.4270 no . 6_454 H(54B) O(9) 3.2036 no . 8_664 H(54B) O(10) 2.7244 no . 8_664 H(54B) C(19) 3.2908 no . 6_454 H(54B) H(19) 2.7528 no . 6_454 H(54B) H(31A) 3.3103 no . 6_454 H(54B) H(31C) 3.2468 no . 6_454 H(55A) O(9) 2.7341 no . 8_664 H(55A) O(22A) 3.1795 no . 6_454 H(55A) C(10) 3.5615 no . 7_564 H(55A) C(11) 3.3819 no . 7_564 H(55A) C(12) 3.4982 no . 7_564 H(55A) H(3) 3.5478 no . 7_564 H(55A) H(19) 3.4611 no . 6_454 H(55B) O(3) 3.5948 no . 7_564 H(55B) C(9) 3.5634 no . 7_564 H(55B) C(10) 3.1891 no . 7_564 H(55B) C(15) 3.2411 no . 7_564 H(55B) H(3) 3.5346 no . 7_564 H(55B) H(30B) 2.7328 no . 7_564 H(55B) H(31B) 2.9322 no . 7_564 H(56A) O(3) 2.8069 no . 7_564 H(56A) C(14) 3.1143 no . 7_564 H(56A) C(15) 3.3852 no . 7_564 H(56A) C(24) 3.3531 no . 7_564 H(56A) C(29) 3.1942 no . 7_564 H(56A) C(30) 3.3250 no . 7_564 H(56A) H(14) 3.0282 no . 7_564 H(56A) H(29A) 2.9970 no . 7_564 H(56A) H(30B) 2.6366 no . 7_564 H(56B) O(22A) 3.3995 no . 6_454 H(56B) O(22B) 2.8383 no . 8_664 H(56B) C(13) 3.2531 no . 7_564 H(56B) C(14) 3.2881 no . 7_564 H(56B) C(60) 3.2388 no . 6_454 H(56B) H(13) 3.2967 no . 7_564 H(56B) H(14) 3.3503 no . 7_564 H(56C) C(24) 3.5514 no . 6_454 H(56C) C(25) 3.4202 no . 6_454 H(56C) H(18) 3.1627 no . 6_454 H(56C) H(25) 3.2877 no . 6_454 H(56C) H(29A) 3.4031 no . 7_564 H(56C) H(29B) 2.8389 no . 6_454 H(56C) H(30B) 3.2721 no . 7_564 #============================================================================== # End of CIF #==============================================================================