# CIF produced by WinGX routine CIF_UPDATE # Created on 2003-01-06 at 16:07:15 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.2 # Request file : e:\wingx\files\archive.dat # CIF files read : final # # CCDC ELECTRONIC DATA DEPOSITION FORM (CIF) # # This electronic data deposition form can be used: # # (a) WHEN SUBMITTING A PAPER TO A JOURNAL FOR PUBLICATION or # (b) WHEN SUBMITTING A PRIVATE COMMUNICATION TO THE CCDC # # A comprehensive archive of CIF resources is maintained by the IUCr # at its Chester office. This can be accessed # by anonymous ftp to ftp.iucr.org # or via the WWW at http://www.iucr.org/cif/home.html # If data items in this form are not available or not applicable # then ignore these items # A few items specific to CCDC input are indicated by _ccdc_ # # Submission and help information is provided at the end of this form #------------------------------------------------------------------------- #1 Global data block identification for start of deposition data_global _publ_requested_journal J.Am.Chem.Soc. # #------------------------------------------------------------------------- #2 Person making the deposition # _audit_creation_date 'Apr 19 12:58:11 2002' _audit_creation_method WinGX _publ_contact_author_name 'Sekiya, Ryo' _publ_contact_author_address ; Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba3-8-1, Meguro, Tokyo 153-8902, Japan ; _publ_contact_author_email csekiya@mail.ecc.u-tokyo.ac.jp _publ_contact_author_fax +81-3-5454-6569 _publ_contact_author_phone +81-3-5454-6569 #------------------------------------------------------------------------- #3 Publication details # # Provide these details if the structure has been published, # accepted or submitted for publication # # The CCDC journal deposition number, eg. 182/357, # should be included only if it has been assigned by the journal # loop_ _publ_author_name _publ_author_address 'Sekiya, Ryo' ; Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba3-8-1, Meguro, Tokyo 153-8902, Japan ; 'Nishikiori, Shin-ichi' ; Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba3-8-1, Meguro, Tokyo 153-8902, Japan ; 'Ogura, Katsuyuki' ; Department of Materials Technology, Faculty of Engineering, Chiba University, 1-33 Yayoicho, Inageku, Chiba 263-8522, Japan ; #------------------------------------------------------------------------- #4 Chemical and physical data # # Note that the units for melting point are Kelvin # The compound_id is the identifier for the compound in the published # paper, eg. 4a, II, etc. # Provide a brief description of any significant biological activity, # eg. antimalarial activity # If the compound exhibits polymorphism provide brief details, # eg. monoclinic form, low-temperature phase, etc. # For chemdiag leave blank - no longer necessary # #------------------------------------------------------------------------- #5 Other data relating to the structure determination and refinement # # Record the radiation type if not X-rays, eg. neutron # Record the temperature of the data collection (Kelvin) # if not room-temperature # Record R_squared if this is the only reliability factor given by # your refinement program # Describe briefly any disorder, eg. t-Butyl C31-33 disordered over # two sites with occupancies 0.6 and 0.4 # Under ccdc_comments record any other important information #------------------------------------------------------------------------- #6 Include your "standard" CIF file here # It should contain the following data items: # unit cell parameters and volume, z value, space group symbol, # R-factor(s), atomic coordinates with standard deviations, # occupancy factors, bond lengths and bond angles # Other data items may be present but will not necessarily be # included in the Cambridge Structural Database # # Do NOT include structure factors # # #------------------------------------------------------------------------- #SUBMISSION INFORMATION # # For a journal send the form to the address specified by the journal # # For a private communication to the CCDC send the form to the address # deposit@ccdc.cam.ac.uk # # For up-to-date information on deposition procedures, check the website # http://www.ccdc.cam.ac.uk/ data_anthraquinoneinclude #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; catena-bis(N-isonicotinic acid)nickel(II) -bis(/m-thiocyanato-N,N',S,S')(anthraquinone)1/2 ; _chemical_formula_moiety 'C21 H14 N4 Ni O5 S2' _chemical_formula_sum 'C21 H14 N4 Ni O5 S2' _chemical_formula_weight 525.19 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.5502(13) _cell_length_b 11.0709(5) _cell_length_c 16.5435(12) _cell_angle_alpha 101.862(5) _cell_angle_beta 54.837(10) _cell_angle_gamma 127.758(8) _cell_volume 1100.86(18) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_theta_min 1.55 _cell_measurement_theta_max 29.96 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.584 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 536 #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.113 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.9205 _exptl_absorpt_correction_T_max 1.000 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method '\w' _diffrn_reflns_av_R_equivalents 0.0405 _diffrn_reflns_av_sigmaI/netI 0.0653 _diffrn_reflns_number 6123 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.55 _diffrn_reflns_theta_max 29.96 _reflns_number_total 6123 _reflns_number_observed 3904 _reflns_observed_criterion >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'RAPID-AUTO' _computing_cell_refinement 'RAPID-AUTO' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+0.8799P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 6123 _refine_ls_number_parameters 301 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1139 _refine_ls_R_factor_obs 0.063 _refine_ls_wR_factor_all 0.1485 _refine_ls_wR_factor_obs 0.131 _refine_ls_goodness_of_fit_obs 1.146 _refine_ls_restrained_S_all 1.146 _refine_ls_shift/esd_max 0.00 _refine_ls_shift/esd_mean 0.00 _refine_diff_density_max 0.452 _refine_diff_density_min -0.447 _refine_diff_density_rms 0.095 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_thermal_displace_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C101 C 0.2029(15) 0.6727(8) 0.6612(7) 0.099(2) Uani 1 1 d . . . H101 H 0.2946 0.7198 0.6818 0.119 Uiso 1 1 calc R . . C102 C -0.0005(16) 0.6334(8) 0.7263(6) 0.099(2) Uani 1 1 d . . . H102 H -0.0468 0.6534 0.7909 0.119 Uiso 1 1 calc R . . C103 C -0.1376(12) 0.5639(7) 0.6962(5) 0.0830(19) Uani 1 1 d . . . H103 H -0.2756 0.5377 0.7407 0.1 Uiso 1 1 calc R . . C104 C -0.0707(9) 0.5332(6) 0.6000(4) 0.0649(15) Uani 1 1 d . . . C105 C 0.1388(9) 0.5738(6) 0.5347(5) 0.0643(14) Uani 1 1 d . . . C106 C -0.2138(9) 0.4609(7) 0.5669(5) 0.0689(16) Uani 1 1 d . . . C107 C 0.2723(12) 0.6436(7) 0.5667(6) 0.0826(19) Uani 1 1 d . . . H107 H 0.411 0.6709 0.5232 0.099 Uiso 1 1 calc R . . O101 O -0.3929(8) 0.4303(7) 0.6216(4) 0.126(2) Uani 1 1 d . . . C2 C 0.2556(5) 0.3820(4) -0.0382(3) 0.0282(7) Uani 1 1 d . . . C1 C -0.2535(5) 0.1382(4) 0.0880(3) 0.0297(7) Uani 1 1 d . . . C21 C 0.1484(7) 0.4043(5) 0.7971(3) 0.0409(9) Uani 1 1 d . . . H21 H 0.2757 0.4558 0.7921 0.049 Uiso 1 1 calc R . . C22 C 0.1418(7) 0.3443(5) 0.7172(3) 0.0438(10) Uani 1 1 d . . . H22 H 0.262 0.3547 0.6594 0.053 Uiso 1 1 calc R . . C23 C -0.0468(7) 0.2681(5) 0.7239(3) 0.0384(9) Uani 1 1 d . . . C24 C -0.2234(6) 0.2523(5) 0.8118(3) 0.0404(9) Uani 1 1 d . . . H24 H -0.3532 0.1996 0.8189 0.048 Uiso 1 1 calc R . . C25 C -0.2037(6) 0.3161(5) 0.8887(3) 0.0392(9) Uani 1 1 d . . . H25 H -0.3224 0.3061 0.9476 0.047 Uiso 1 1 calc R . . C26 C -0.0586(7) 0.2064(5) 0.6374(3) 0.0444(10) Uani 1 1 d . . . C11 C -0.2376(6) -0.0525(5) 0.2312(3) 0.0409(9) Uani 1 1 d . . . H11 H -0.3574 -0.0949 0.2316 0.049 Uiso 1 1 calc R . . C12 C -0.2586(7) -0.0316(5) 0.3214(3) 0.0425(9) Uani 1 1 d . . . H12 H -0.3888 -0.0578 0.3808 0.051 Uiso 1 1 calc R . . C13 C -0.0836(7) 0.0286(5) 0.3224(3) 0.0397(9) Uani 1 1 d . . . C14 C 0.1041(7) 0.0611(5) 0.2325(3) 0.0459(10) Uani 1 1 d . . . H14 H 0.2237 0.0986 0.2308 0.055 Uiso 1 1 calc R . . C15 C 0.1112(7) 0.0373(5) 0.1458(3) 0.0436(10) Uani 1 1 d . . . H15 H 0.2377 0.0588 0.0859 0.052 Uiso 1 1 calc R . . C16 C -0.0861(7) 0.0675(5) 0.4141(3) 0.0450(10) Uani 1 1 d . . . N2 N 0.1951(5) 0.4515(4) -0.0263(3) 0.0358(7) Uani 1 1 d . . . N1 N -0.1917(5) 0.0647(4) 0.0572(3) 0.0360(7) Uani 1 1 d . . . N21 N -0.0209(5) 0.3919(4) 0.8824(3) 0.0358(7) Uani 1 1 d . . . N11 N -0.0544(5) -0.0151(4) 0.1431(2) 0.0366(7) Uani 1 1 d . . . O21 O -0.2345(5) 0.1405(5) 0.6478(3) 0.0629(10) Uani 1 1 d . . . H221 H -0.2234 0.111 0.5961 0.094 Uiso 1 1 calc R . . O22 O 0.1075(6) 0.2254(5) 0.5586(3) 0.0640(10) Uani 1 1 d . . . O11 O -0.2590(5) 0.0366(4) 0.4959(2) 0.0616(9) Uani 1 1 d . . . O12 O 0.0875(6) 0.1315(5) 0.4052(3) 0.0675(11) Uani 1 1 d . . . H212 H 0.0688 0.1481 0.4599 0.101 Uiso 1 1 calc R . . S2 S 0.33980(16) 0.28117(12) -0.05477(9) 0.0435(3) Uani 1 1 d . . . S1 S -0.33786(17) 0.24342(12) 0.12998(9) 0.0440(3) Uani 1 1 d . . . Ni2 Ni 0 0.5 0 0.03003(17) Uani 1 2 d S . . Ni3 Ni 0 0 0 0.02960(17) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C101 0.119(6) 0.057(4) 0.126(7) -0.005(4) -0.087(6) 0.038(5) C102 0.141(7) 0.062(4) 0.080(5) -0.009(4) -0.065(5) 0.054(5) C103 0.087(5) 0.059(4) 0.070(4) 0.001(3) -0.031(4) 0.041(4) C104 0.050(3) 0.044(3) 0.067(4) 0.011(2) -0.022(3) 0.020(3) C105 0.056(3) 0.042(3) 0.077(4) 0.008(3) -0.036(3) 0.020(3) C106 0.042(3) 0.058(3) 0.071(4) 0.008(3) -0.020(3) 0.022(3) C107 0.083(4) 0.064(4) 0.101(5) -0.003(4) -0.060(4) 0.036(4) O101 0.073(3) 0.148(5) 0.125(5) -0.019(4) -0.043(3) 0.065(4) C2 0.0272(17) 0.0302(18) 0.0329(19) -0.0093(14) -0.0192(15) 0.0191(16) C1 0.0261(17) 0.0285(18) 0.0330(19) -0.0055(15) -0.0163(15) 0.0166(16) C21 0.041(2) 0.055(3) 0.045(2) -0.023(2) -0.0296(19) 0.036(2) C22 0.046(2) 0.059(3) 0.040(2) -0.023(2) -0.027(2) 0.040(2) C23 0.049(2) 0.042(2) 0.044(2) -0.0218(18) -0.033(2) 0.034(2) C24 0.036(2) 0.047(2) 0.044(2) -0.0180(19) -0.0267(19) 0.027(2) C25 0.034(2) 0.046(2) 0.042(2) -0.0173(18) -0.0234(18) 0.027(2) C26 0.049(2) 0.050(3) 0.044(2) -0.020(2) -0.032(2) 0.033(2) C11 0.034(2) 0.047(2) 0.038(2) -0.0068(18) -0.0193(18) 0.024(2) C12 0.034(2) 0.046(2) 0.037(2) -0.0097(18) -0.0175(18) 0.024(2) C13 0.040(2) 0.044(2) 0.040(2) -0.0133(18) -0.0253(19) 0.027(2) C14 0.041(2) 0.057(3) 0.046(2) -0.013(2) -0.029(2) 0.029(2) C15 0.038(2) 0.060(3) 0.039(2) -0.011(2) -0.0201(19) 0.035(2) C16 0.048(2) 0.052(3) 0.045(2) -0.018(2) -0.032(2) 0.032(2) N2 0.0365(17) 0.0354(17) 0.0449(19) -0.0140(14) -0.0247(15) 0.0264(16) N1 0.0332(16) 0.0332(17) 0.0402(18) -0.0056(14) -0.0181(15) 0.0221(15) N21 0.0360(17) 0.0382(18) 0.0442(19) -0.0160(14) -0.0267(15) 0.0260(16) N11 0.0370(17) 0.0402(18) 0.0385(18) -0.0105(14) -0.0225(15) 0.0261(16) O21 0.059(2) 0.087(3) 0.057(2) -0.0397(19) -0.0439(18) 0.048(2) O22 0.061(2) 0.096(3) 0.0488(19) -0.0377(19) -0.0366(17) 0.055(2) O11 0.0485(19) 0.081(3) 0.0426(18) -0.0212(17) -0.0258(16) 0.0375(19) O12 0.064(2) 0.104(3) 0.054(2) -0.039(2) -0.0446(19) 0.056(2) S2 0.0351(5) 0.0361(5) 0.0658(7) -0.0100(5) -0.0267(5) 0.0267(5) S1 0.0348(5) 0.0392(5) 0.0530(6) -0.0105(5) -0.0161(5) 0.0294(5) Ni2 0.0323(4) 0.0318(4) 0.0396(4) -0.0152(3) -0.0235(3) 0.0249(3) Ni3 0.0322(4) 0.0323(4) 0.0321(4) -0.0099(3) -0.0179(3) 0.0245(3) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C101 C107 1.360(10) . ? C101 C102 1.368(11) . ? C102 C103 1.384(10) . ? C103 C104 1.389(9) . ? C104 C105 1.407(8) . ? C104 C106 1.465(8) . ? C105 C107 1.380(8) . ? C105 C106 1.474(9) 2_566 ? C106 O101 1.222(7) . ? C106 C105 1.474(9) 2_566 ? C2 N2 1.148(4) . ? C2 S2 1.639(3) . ? C1 N1 1.158(5) . ? C1 S1 1.632(4) . ? C21 N21 1.344(5) . ? C21 C22 1.371(6) . ? C22 C23 1.384(6) . ? C23 C24 1.382(6) . ? C23 C26 1.489(6) . ? C24 C25 1.377(6) . ? C25 N21 1.340(5) . ? C26 O22 1.258(5) . ? C26 O21 1.265(5) . ? C11 N11 1.334(5) . ? C11 C12 1.374(6) . ? C12 C13 1.378(6) . ? C13 C14 1.383(6) . ? C13 C16 1.479(6) . ? C14 C15 1.373(6) . ? C15 N11 1.336(5) . ? C16 O12 1.263(5) . ? C16 O11 1.265(5) . ? N2 Ni2 2.036(3) . ? N1 Ni3 2.023(3) . ? N21 Ni2 2.110(3) 1_556 ? N11 Ni3 2.132(3) . ? S2 Ni3 2.5384(12) . ? S1 Ni2 2.5296(12) . ? Ni2 N2 2.036(3) 2_565 ? Ni2 N21 2.110(3) 2_566 ? Ni2 N21 2.110(3) 1_554 ? Ni2 S1 2.5296(12) 2_565 ? Ni3 N1 2.023(3) 2 ? Ni3 N11 2.132(3) 2 ? Ni3 S2 2.5384(12) 2 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C107 C101 C102 120.5(8) . . ? C101 C102 C103 120.1(8) . . ? C102 C103 C104 120.5(7) . . ? C103 C104 C105 118.3(6) . . ? C103 C104 C106 121.0(6) . . ? C105 C104 C106 120.8(6) . . ? C107 C105 C104 119.9(7) . . ? C107 C105 C106 120.1(6) . 2_566 ? C104 C105 C106 120.0(5) . 2_566 ? O101 C106 C104 121.3(6) . . ? O101 C106 C105 119.5(6) . 2_566 ? C104 C106 C105 119.2(5) . 2_566 ? C101 C107 C105 120.6(7) . . ? N2 C2 S2 179.5(3) . . ? N1 C1 S1 179.3(4) . . ? N21 C21 C22 122.9(4) . . ? C21 C22 C23 118.9(4) . . ? C24 C23 C22 118.8(4) . . ? C24 C23 C26 120.4(4) . . ? C22 C23 C26 120.8(4) . . ? C25 C24 C23 118.8(4) . . ? N21 C25 C24 122.9(4) . . ? O22 C26 O21 124.6(4) . . ? O22 C26 C23 117.9(4) . . ? O21 C26 C23 117.5(4) . . ? N11 C11 C12 123.5(4) . . ? C11 C12 C13 119.0(4) . . ? C12 C13 C14 118.1(4) . . ? C12 C13 C16 122.4(4) . . ? C14 C13 C16 119.4(4) . . ? C15 C14 C13 119.0(4) . . ? N11 C15 C14 123.4(4) . . ? O12 C16 O11 123.9(4) . . ? O12 C16 C13 117.3(4) . . ? O11 C16 C13 118.8(4) . . ? C2 N2 Ni2 160.2(3) . . ? C1 N1 Ni3 161.7(3) . . ? C25 N21 C21 117.7(3) . . ? C25 N21 Ni2 119.8(3) . 1_556 ? C21 N21 Ni2 122.4(3) . 1_556 ? C11 N11 C15 116.9(4) . . ? C11 N11 Ni3 123.0(3) . . ? C15 N11 Ni3 119.3(3) . . ? C2 S2 Ni3 102.43(13) . . ? C1 S1 Ni2 99.95(13) . . ? N2 Ni2 N2 180.0000(10) 2_565 . ? N2 Ni2 N21 89.23(12) 2_565 2_566 ? N2 Ni2 N21 90.77(12) . 2_566 ? N2 Ni2 N21 90.77(12) 2_565 1_554 ? N2 Ni2 N21 89.23(12) . 1_554 ? N21 Ni2 N21 180.00(12) 2_566 1_554 ? N2 Ni2 S1 91.60(10) 2_565 2_565 ? N2 Ni2 S1 88.40(10) . 2_565 ? N21 Ni2 S1 90.97(9) 2_566 2_565 ? N21 Ni2 S1 89.03(9) 1_554 2_565 ? N2 Ni2 S1 88.40(10) 2_565 . ? N2 Ni2 S1 91.60(10) . . ? N21 Ni2 S1 89.03(9) 2_566 . ? N21 Ni2 S1 90.97(9) 1_554 . ? S1 Ni2 S1 180 2_565 . ? N1 Ni3 N1 180.0(2) 2 . ? N1 Ni3 N11 90.21(13) 2 . ? N1 Ni3 N11 89.79(13) . . ? N1 Ni3 N11 89.79(13) 2 2 ? N1 Ni3 N11 90.21(13) . 2 ? N11 Ni3 N11 180.0(2) . 2 ? N1 Ni3 S2 87.20(9) 2 . ? N1 Ni3 S2 92.80(9) . . ? N11 Ni3 S2 88.72(9) . . ? N11 Ni3 S2 91.28(9) 2 . ? N1 Ni3 S2 92.80(9) 2 2 ? N1 Ni3 S2 87.20(9) . 2 ? N11 Ni3 S2 91.28(9) . 2 ? N11 Ni3 S2 88.72(9) 2 2 ? S2 Ni3 S2 180.00(5) . 2 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # O12 H212 O22 0.8210 1.8071 2.607(7) 164.28 1_555 yes O21 H221 O11 0.8202 1.8128 2.618(6) 166.63 1_555 yes #===END