# CIF-file generated for shelxl
#==============================================================================
data_global
#==============================================================================
# 0. AUDIT DETAILS
_audit_creation_date 'Mon Dec 21 18:04:09 1998
'
_audit_creation_method 'PLATON
option'
_audit_update_record
;
?
;
#===============================================================================
# 1. SUBMISSION DETAILS
_publ_contact_author_name # Name of author for correspondence
;
?
;
_publ_contact_author_address # address of author for correspondence
;
?
;
_publ_contact_author_email ?
_publ_contact_author_fax ?
_publ_contact_author_phone ?
_publ_requested_journal 'Acta Crystallographica C'
# Publication choise FI FM FO CI CM CO AD
_publ_requested_category ?
_publ_requested_coeditor_name ?
_publ_contact_letter # Include date of submission
;
Date of submission ?
Please consider this CIF submission for publication as a
Regular Structural Paper in Acta Crystallographica C.
;
#===============================================================================
# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)
_journal_date_recd_electronic ?
_journal_date_to_coeditor ?
_journal_date_from_coeditor ?
_journal_date_accepted ?
_journal_date_printers_first ?
_journal_date_printers_final ?
_journal_date_proofs_out ?
_journal_date_proofs_in ?
_journal_coeditor_name ?
_journal_coeditor_code ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM ?
_journal_name_full ?
_journal_year ?
_journal_volume ?
_journal_issue ?
_journal_page_first ?
_journal_page_last ?
_journal_suppl_publ_number ?
_journal_suppl_publ_pages ?
#===============================================================================
# 3. TITLE AND AUTHOR LIST
_publ_section_title
;
?
;
_publ_section_title_footnote
;
?
;
# The loop structure below should contain the names and adresses of all
# authors, in the required order of publication. Repeat as necessary.
loop_
_publ_author_name
_publ_author_address
?
;
?
;
#===============================================================================
# 4. TEXT
_publ_section_synopsis
;
?
;
_publ_section_abstract
;
?
;
# Insert blank lines between paragraphs
_publ_section_comment
;
?
;
_publ_section_exptl_prep
;
?
;
_publ_section_exptl_refinement
;
?
;
# Insert blank lines between references
_publ_section_references
;
Allen, F.H., Kennard, O. & Taylor, R. (1983).
Acc. Chem. Res. 16, 146-153.
Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A.
(1993) J. Appl. Cryst. 26, 343-350.
Beurskens, P.T., Admiraal, G., Beurskens, G., Bosman, W.P.,
Garc\'ia-Granda, S., Gould, R.O., Smits, J.M.M. &
Smykalla, C. (1992) The DIRDIF96 program system,
Technical Report of the Crystallography Laboratory,
University of Nijmegen, The Netherlands.
Boer, J.L. de & Duisenberg, A.J.M. (1984). Acta Cryst. A40, C-410.
Boeyens, J.C.A. (1978). J.Cryst.Mol.Struct. 8, 317-320.
Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358.
Enraf-Nonius (1989). CAD-4 Software. Version 5. Enraf-Nonius, Delft,
The Netherlands.
Flack, H.D. (1983). Acta Cryst. A39, 876-881.
LePage, Y. (1987). J. Appl. Cryst. 20, 264-269.
Mackay, A.L. (1984). Acta Cryst. A40, 165-166.
Meulenaer, J. de & Tompa, H. (1965). Acta Cryst. 19, 1014-1018.
North, A.C.T., Phillips, D.C. & Mathews, F.S. (1968).
Acta Cryst. A24, 351-359.
Sheldrick, G.M. SHELXL93. Program for crystal structure
refinement. University of G\"ottingen, Germany, 1993.
Sheldrick, G.M. SHELXL97. Program for crystal structure
refinement. University of G\"ottingen, Germany, 1997.
Sheldrick, G.M. SHELXS86. Program for Crystal Structure
solution. University of G\"ottingen, Germany, 1986.
Sheldrick, G.M. SHELXS97. Program for Crystal Structure
solution. University of G\"ottingen, Germany, 1997.
Spek, A.L. (1987). Acta Cryst. C43, 1233-1235.
Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579.
Spek, A.L. (1990). Acta Cryst. A46, C-34.
Spek, A.L. (1997). HELENA, Program for Datareduction, Utrecht
University, The Netherlands.
Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66.
Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_figure_captions
;
?
;
_publ_section_acknowledgements
; View of the title compound with the atom numbering scheme
Displacement ellipsoids for non-H atoms are drawn at the 50% probability level
;
#===============================================================================
data_shelxl
#===============================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety
'C13 H10 N, 3(C6 Ni S10)'
_chemical_formula_structural ?
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_sum
'C31 H10 N Ni3 S30'
_chemical_formula_weight 1534.57
_chemical_compound_source 'see text'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#===============================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
_cell_length_a 39.124(2)
_cell_length_b 6.4777(5)
_cell_length_c 20.6206(11)
_cell_angle_alpha 90
_cell_angle_beta 110.549(5)
_cell_angle_gamma 90
_cell_volume 4893.4(5)
_cell_formula_units_Z 4
_cell_measurement_temperature 150
_cell_measurement_reflns_used ?
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_cell_special_details
; ?
;
_exptl_crystal_description ?
_exptl_crystal_colour ?
_exptl_crystal_size_max ?
_exptl_crystal_size_mid ?
_exptl_crystal_size_min ?
_exptl_crystal_size_rad ?
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.083
_exptl_crystal_density_method 'Not Measured'
_exptl_crystal_F_000 3068
_exptl_absorpt_coefficient_mu 2.46
_exptl_crystal_density_meas_temp ?
_exptl_absorpt_correction_type ?
_exptl_absorpt_process_details ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details
; ?
;
_diffrn_ambient_temperature ?
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_source ?
_diffrn_radiation_monochromator ?
_diffrn_measurement_device_type ?
_diffrn_measurement_method ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
# number of measured reflections (redundant set)
_diffrn_reflns_number 5638
_diffrn_reflns_av_R_equivalents 0.0507
_diffrn_reflns_av_sigmaI/netI 0.0598
_diffrn_reflns_limit_h_min -50
_diffrn_reflns_limit_h_max 47
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_theta_min 1.11
_diffrn_reflns_theta_max 27.46
_diffrn_reflns_theta_full ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_reduction_process
;
?
;
# number of unique reflections
_reflns_number_total 5474
# number of observed reflections (> n sig(I))
_reflns_number_gt 3628
_reflns_threshold_expression >2sigma(i)
_computing_data_collection ?
_computing_cell_refinement ?
_computing_data_reduction ?
_computing_structure_solution ?
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics ?
_computing_publication_material 'PLATON (Spek, 1990)'
#===============================================================================
# 8. REFINEMENT DATA
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme 'calc w=1/[S'
_refine_ls_weighting_details
?
_refine_ls_hydrogen_treatment 'H-atom refinement: see text '
_refine_ls_extinction_method none
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack none
_refine_ls_number_reflns 5472
_refine_ls_number_parameters 295
_refine_ls_number_restraints 0
_refine_ls_number_constraints ?
_refine_ls_R_factor_all 0.0921
_refine_ls_R_factor_gt 0.0518
_refine_ls_wR_factor_ref 0.1338
_refine_ls_wR_factor_gt 0.1138
_refine_ls_goodness_of_fit_ref 1.045
_refine_ls_restrained_S_all 1.048
_refine_ls_shift/su_max -0.001
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.685
_refine_diff_density_min -0.605
_refine_diff_density_rms 0.145
#===============================================================================
# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
N1 N Uani 0.01624(14) 0.6332(9) -0.0316(3) 0.500 0.0316(17)
C10 C Uani 0.0177(2) 0.6773(10) 0.0336(3) 1.000 0.0307(19)
C11 C Uani 0.0355(2) 0.8582(10) 0.0689(3) 1.000 0.0301(17)
C12 C Uani 0.0368(2) 0.8953(12) 0.1345(3) 1.000 0.0381(19)
C13 C Uani 0.0204(2) 0.7556(12) 0.1678(3) 1.000 0.040(3)
C14 C Uani 0.0027(2) 0.5830(12) 0.1354(4) 1.000 0.041(2)
C15 C Uani 0.0008(2) 0.5407(10) 0.0678(3) 1.000 0.031(2)
C16 C Uani 0.01624(14) 0.6332(9) -0.0316(3) 0.500 0.0316(17)
Ni1 Ni Uani 0.22816(2) 0.53435(11) 0.32583(3) 1.000 0.0152(2)
S1 S Uani 0.04581(4) 0.2466(3) 0.27646(8) 1.000 0.0279(5)
S2 S Uani 0.10230(4) 0.5688(2) 0.29286(8) 1.000 0.0228(4)
S3 S Uani 0.12134(4) 0.1374(2) 0.28868(7) 1.000 0.0190(4)
S4 S Uani 0.20012(4) 0.2428(2) 0.31082(7) 1.000 0.0172(4)
S5 S Uani 0.17926(4) 0.7072(2) 0.31480(7) 1.000 0.0205(4)
S6 S Uani 0.27717(4) 0.3674(2) 0.33330(7) 1.000 0.0165(3)
S7 S Uani 0.25617(4) 0.8262(2) 0.34583(7) 1.000 0.0181(4)
S8 S Uani 0.35479(4) 0.5130(2) 0.36273(7) 1.000 0.0180(4)
S9 S Uani 0.33446(4) 0.9401(2) 0.37298(7) 1.000 0.0190(4)
S10 S Uani 0.41126(4) 0.8448(3) 0.39326(8) 1.000 0.0283(4)
C1 C Uani 0.08778(15) 0.3152(9) 0.2854(3) 1.000 0.0206(17)
C2 C Uani 0.15655(14) 0.3134(9) 0.3008(3) 1.000 0.0162(16)
C3 C Uani 0.14745(14) 0.5179(9) 0.3022(3) 1.000 0.0187(17)
C4 C Uani 0.30924(14) 0.5561(9) 0.3508(3) 1.000 0.0178(14)
C5 C Uani 0.29924(15) 0.7626(9) 0.3558(3) 1.000 0.0174(16)
C6 C Uani 0.36947(14) 0.7694(8) 0.3774(3) 1.000 0.0171(16)
Ni2 Ni Uani 0.25000 0.25000 0.50000 1.000 0.0187(3)
S11 S Uani 0.06625(5) -0.0554(3) 0.42917(9) 1.000 0.0357(5)
S12 S Uani 0.14364(4) -0.1537(2) 0.45601(7) 1.000 0.0244(4)
S13 S Uani 0.12348(4) 0.2732(2) 0.46477(7) 1.000 0.0239(4)
S14 S Uani 0.22226(4) -0.0421(2) 0.48337(7) 1.000 0.0221(4)
S15 S Uani 0.20111(4) 0.4189(2) 0.49326(7) 1.000 0.0216(4)
C7 C Uani 0.1088(2) 0.0182(10) 0.4495(3) 1.000 0.0244(17)
C8 C Uani 0.1786(2) 0.0261(9) 0.4731(3) 1.000 0.0199(16)
C9 C Uani 0.16931(15) 0.2283(9) 0.4772(3) 1.000 0.0196(17)
H1 H Uiso 0.0275(2) 0.7262(10) -0.0536(3) 1.000 0.0380
H11 H Uiso 0.0465(2) 0.9521(10) 0.0467(3) 1.000 0.0360
H12 H Uiso 0.0488(2) 1.0154(12) 0.1582(3) 1.000 0.0450
H13 H Uiso 0.0218(2) 0.7834(12) 0.2139(3) 1.000 0.0480
H14 H Uiso -0.0083(2) 0.4921(12) 0.1585(4) 1.000 0.0490
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
N1 0.026(3) 0.029(3) 0.043(3) 0.026(3) 0.016(3) 0.009(2)
C10 0.030(3) 0.030(3) 0.037(4) 0.020(3) 0.018(3) 0.013(3)
C11 0.025(3) 0.034(3) 0.032(3) 0.010(3) 0.011(3) 0.005(3)
C12 0.032(3) 0.052(4) 0.031(3) 0.007(3) 0.012(3) 0.006(3)
C13 0.033(4) 0.060(5) 0.034(4) 0.011(4) 0.019(3) 0.012(4)
C14 0.030(3) 0.051(4) 0.048(4) 0.024(4) 0.023(3) 0.016(3)
C15 0.021(3) 0.033(4) 0.039(4) 0.021(3) 0.012(3) 0.010(3)
C16 0.026(3) 0.029(3) 0.043(3) 0.026(3) 0.016(3) 0.009(2)
Ni1 0.0158(3) 0.0153(3) 0.0142(3) -0.0013(3) 0.0048(3) 0.0002(3)
S1 0.0185(7) 0.0347(9) 0.0323(8) -0.0026(7) 0.0110(6) -0.0016(6)
S2 0.0178(7) 0.0227(7) 0.0280(8) -0.0028(6) 0.0080(6) 0.0034(6)
S3 0.0173(6) 0.0202(7) 0.0197(7) -0.0013(6) 0.0068(5) 0.0005(6)
S4 0.0165(6) 0.0159(6) 0.0191(7) -0.0009(5) 0.0062(5) 0.0010(5)
S5 0.0186(6) 0.0157(6) 0.0267(7) -0.0021(6) 0.0075(6) 0.0014(5)
S6 0.0171(6) 0.0141(6) 0.0184(6) -0.0011(5) 0.0063(5) 0.0009(5)
S7 0.0186(6) 0.0162(7) 0.0195(7) -0.0026(6) 0.0067(5) -0.0002(5)
S8 0.0173(6) 0.0177(6) 0.0190(7) 0.0003(6) 0.0062(5) 0.0018(6)
S9 0.0186(6) 0.0162(6) 0.0211(7) -0.0016(6) 0.0055(5) -0.0016(5)
S10 0.0179(7) 0.0307(8) 0.0345(8) -0.0021(7) 0.0071(6) -0.0035(6)
C1 0.023(3) 0.024(3) 0.015(3) -0.001(2) 0.007(2) 0.001(2)
C2 0.017(3) 0.020(3) 0.011(2) 0.002(2) 0.004(2) 0.001(2)
C3 0.019(3) 0.019(3) 0.017(3) -0.002(2) 0.005(2) 0.001(2)
C4 0.014(2) 0.030(3) 0.008(2) 0.000(2) 0.002(2) 0.000(2)
C5 0.020(3) 0.021(3) 0.013(2) 0.003(2) 0.008(2) 0.001(2)
C6 0.018(3) 0.018(3) 0.014(2) 0.004(2) 0.004(2) 0.005(2)
Ni2 0.0229(5) 0.0188(5) 0.0148(5) -0.0032(4) 0.0071(4) -0.0029(4)
S11 0.0294(8) 0.0475(10) 0.0312(8) -0.0091(8) 0.0119(7) -0.0149(8)
S12 0.0307(8) 0.0224(7) 0.0197(7) -0.0023(6) 0.0082(6) -0.0071(6)
S13 0.0240(7) 0.0269(8) 0.0213(7) -0.0028(6) 0.0085(6) -0.0013(6)
S14 0.0258(7) 0.0180(7) 0.0237(7) -0.0022(6) 0.0100(6) -0.0011(6)
S15 0.0253(7) 0.0186(7) 0.0203(7) -0.0045(6) 0.0073(6) -0.0017(6)
C7 0.027(3) 0.029(3) 0.018(3) 0.000(3) 0.009(2) -0.002(3)
C8 0.028(3) 0.024(3) 0.011(2) -0.004(2) 0.011(2) -0.005(2)
C9 0.021(3) 0.026(3) 0.012(3) -0.004(2) 0.006(2) -0.001(2)
#===============================================================================
# 10. MOLECULAR GEOMETRY
_geom_special_details
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All esds are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S4 2.1512(16) . . yes
Ni1 S5 2.1587(18) . . yes
Ni1 S6 2.1593(18) . . yes
Ni1 S7 2.1512(16) . . yes
Ni2 S14 2.1481(14) . . yes
Ni2 S15 2.1653(16) . . yes
S1 C1 1.648(6) . . yes
S2 C1 1.727(6) . . yes
S2 C3 1.740(6) . . yes
S3 C2 1.737(6) . . yes
S3 C1 1.730(6) . . yes
S4 C2 1.706(6) . . yes
S5 C3 1.701(6) . . yes
S6 C4 1.697(6) . . yes
S7 C5 1.676(6) . . yes
S8 C6 1.749(5) . . yes
S8 C4 1.734(6) . . yes
S9 C6 1.738(6) . . yes
S9 C5 1.733(6) . . yes
S10 C6 1.626(6) . . yes
S11 C7 1.638(8) . . yes
S12 C8 1.736(7) . . yes
S12 C7 1.728(8) . . yes
S13 C7 1.741(7) . . yes
S13 C9 1.744(6) . . yes
S14 C8 1.704(8) . . yes
S15 C9 1.701(6) . . yes
N1 C10 1.356(8) . . yes
N1 C15 1.386(9) . 3_565 yes
N1 H1 0.950(9) . . no
C10 C15 1.430(10) . . no
C10 C11 1.426(9) . . no
C10 C16 1.356(8) . . no
C11 C12 1.357(9) . . no
C12 C13 1.418(11) . . no
C13 C14 1.361(11) . . no
C14 C15 1.397(10) . . no
C11 H11 0.950(10) . . no
C12 H12 0.950(10) . . no
C13 H13 0.950(9) . . no
C14 H14 0.950(11) . . no
C16 H1 0.950(9) . . no
C2 C3 1.375(8) . . no
C4 C5 1.408(8) . . no
C8 C9 1.370(8) . . no
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S6 Ni1 S7 92.67(6) . . . yes
S5 Ni1 S7 86.41(6) . . . yes
S4 Ni1 S6 88.04(6) . . . yes
S4 Ni1 S7 177.25(6) . . . yes
S4 Ni1 S5 92.97(6) . . . yes
S5 Ni1 S6 177.77(6) . . . yes
S15 Ni2 S15 180.00 . . 7_556 yes
S14 Ni2 S15 87.17(6) 7_556 . . yes
S14 Ni2 S15 92.83(6) 7_556 . 7_556 yes
S14 Ni2 S14 180.00 . . 7_556 yes
S14 Ni2 S15 87.17(6) . . 7_556 yes
S14 Ni2 S15 92.83(6) . . . yes
C1 S2 C3 96.8(3) . . . yes
C1 S3 C2 97.0(3) . . . yes
Ni1 S4 C2 102.7(2) . . . yes
Ni1 S5 C3 102.5(2) . . . yes
Ni1 S6 C4 103.1(2) . . . yes
Ni1 S7 C5 103.3(2) . . . yes
C4 S8 C6 97.5(3) . . . yes
C5 S9 C6 98.3(3) . . . yes
C7 S12 C8 97.3(3) . . . yes
C7 S13 C9 97.2(3) . . . yes
Ni2 S14 C8 102.7(2) . . . yes
Ni2 S15 C9 102.4(2) . . . yes
C10 N1 C15 123.4(6) . . 3_565 yes
C15 N1 H1 118.3(7) 3_565 . . no
C10 N1 H1 118.3(7) . . . no
N1 C10 C11 121.5(6) . . . yes
C15 C10 C16 119.5(6) . . . no
C11 C10 C16 121.5(6) . . . no
C11 C10 C15 119.0(6) . . . no
N1 C10 C15 119.5(6) . . . yes
C10 C11 C12 119.7(7) . . . no
C11 C12 C13 120.3(7) . . . no
C12 C13 C14 121.7(6) . . . no
C13 C14 C15 119.4(7) . . . no
N1 C15 C10 117.1(5) 3_565 . . yes
N1 C15 C14 123.0(6) 3_565 . . yes
C10 C15 C14 119.9(6) . . . no
C10 C16 C15 123.4(6) . . 3_565 no
C10 C11 H11 120.2(7) . . . no
C12 C11 H11 120.1(8) . . . no
C13 C12 H12 119.9(7) . . . no
C11 C12 H12 119.8(8) . . . no
C14 C13 H13 119.2(9) . . . no
C12 C13 H13 119.1(9) . . . no
C15 C14 H14 120.3(9) . . . no
C13 C14 H14 120.3(9) . . . no
C15 C16 H1 118.3(7) 3_565 . . no
C10 C16 H1 118.3(7) . . . no
S1 C1 S2 123.4(4) . . . yes
S1 C1 S3 122.5(4) . . . yes
S2 C1 S3 114.1(4) . . . yes
S4 C2 C3 120.7(5) . . . yes
S3 C2 S4 123.3(3) . . . yes
S3 C2 C3 115.9(4) . . . yes
S2 C3 S5 122.7(3) . . . yes
S2 C3 C2 116.1(4) . . . yes
S5 C3 C2 121.1(5) . . . yes
S6 C4 S8 124.1(4) . . . yes
S8 C4 C5 116.2(4) . . . yes
S6 C4 C5 119.8(5) . . . yes
S9 C5 C4 115.1(5) . . . yes
S7 C5 C4 121.2(5) . . . yes
S7 C5 S9 123.7(4) . . . yes
S8 C6 S9 113.0(3) . . . yes
S8 C6 S10 124.5(3) . . . yes
S9 C6 S10 122.5(3) . . . yes
S11 C7 S12 122.4(4) . . . yes
S11 C7 S13 124.3(4) . . . yes
S12 C7 S13 113.3(4) . . . yes
S12 C8 S14 122.4(4) . . . yes
S12 C8 C9 116.5(6) . . . yes
S14 C8 C9 121.1(5) . . . yes
S13 C9 S15 123.5(4) . . . yes
S13 C9 C8 115.6(5) . . . yes
S15 C9 C8 121.0(5) . . . yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S5 Ni1 S7 C5 -178.0(2) . . . . no
S6 Ni1 S7 C5 0.0(2) . . . . no
S5 Ni1 S4 C2 -1.2(2) . . . . no
S6 Ni1 S4 C2 -179.2(2) . . . . no
S4 Ni1 S5 C3 0.9(2) . . . . no
S7 Ni1 S5 C3 -176.4(2) . . . . no
S4 Ni1 S6 C4 -177.0(2) . . . . no
S7 Ni1 S6 C4 0.4(2) . . . . no
S14 Ni2 S15 C9 -1.2(2) . . . . no
S15 Ni2 S14 C8 1.0(2) . . . . no
S15 Ni2 S14 C8 -179.0(2) 7_556 . . . no
S14 Ni2 S15 C9 178.8(2) 7_556 . . . no
C1 S2 C3 S5 -178.2(4) . . . . no
C1 S2 C3 C2 0.1(5) . . . . no
C3 S2 C1 S1 178.6(4) . . . . no
C3 S2 C1 S3 -1.0(4) . . . . no
C1 S3 C2 S4 178.5(4) . . . . no
C2 S3 C1 S2 1.4(4) . . . . no
C2 S3 C1 S1 -178.2(4) . . . . no
C1 S3 C2 C3 -1.3(5) . . . . no
Ni1 S4 C2 S3 -178.5(3) . . . . no
Ni1 S4 C2 C3 1.3(5) . . . . no
Ni1 S5 C3 S2 177.8(3) . . . . no
Ni1 S5 C3 C2 -0.3(5) . . . . no
Ni1 S6 C4 C5 -0.7(5) . . . . no
Ni1 S6 C4 S8 179.8(3) . . . . no
Ni1 S7 C5 C4 -0.4(5) . . . . no
Ni1 S7 C5 S9 179.8(3) . . . . no
C6 S8 C4 C5 0.2(5) . . . . no
C4 S8 C6 S9 -0.5(4) . . . . no
C6 S8 C4 S6 179.7(4) . . . . no
C4 S8 C6 S10 179.7(4) . . . . no
C5 S9 C6 S8 0.6(4) . . . . no
C6 S9 C5 S7 179.3(4) . . . . no
C5 S9 C6 S10 -179.7(4) . . . . no
C6 S9 C5 C4 -0.5(5) . . . . no
C7 S12 C8 S14 -178.2(4) . . . . no
C8 S12 C7 S11 176.8(4) . . . . no
C8 S12 C7 S13 -2.0(4) . . . . no
C7 S12 C8 C9 1.1(5) . . . . no
C9 S13 C7 S12 2.1(4) . . . . no
C9 S13 C7 S11 -176.6(4) . . . . no
C7 S13 C9 S15 178.5(4) . . . . no
C7 S13 C9 C8 -1.4(5) . . . . no
Ni2 S14 C8 C9 -0.6(5) . . . . no
Ni2 S14 C8 S12 178.6(3) . . . . no
Ni2 S15 C9 C8 1.2(5) . . . . no
Ni2 S15 C9 S13 -178.7(3) . . . . no
C15 N1 C10 C15 -0.4(11) 3_565 . . . no
C15 N1 C10 C11 -179.9(7) 3_565 . . . no
C10 N1 C15 C10 -0.4(10) 3_565 3_565 . . no
C10 N1 C15 C14 -178.9(7) 3_565 3_565 . . no
C15 C10 C11 C12 1.4(11) . . . . no
N1 C10 C11 C12 -179.1(7) . . . . no
C11 C10 C16 C15 -179.9(7) . . . 3_565 no
C16 C10 C11 C12 -179.1(7) . . . . no
N1 C10 C15 C14 178.9(7) . . . . no
C15 C10 C16 C15 -0.4(11) . . . 3_565 no
C16 C10 C15 C14 178.9(7) . . . . no
C16 C10 C15 N1 0.4(10) . . . 3_565 no
C11 C10 C15 N1 179.9(9) . . . 3_565 no
N1 C10 C15 N1 0.4(10) . . . 3_565 no
C11 C10 C15 C14 -1.6(11) . . . . no
C10 C11 C12 C13 -0.3(11) . . . . no
C11 C12 C13 C14 -0.7(12) . . . . no
C12 C13 C14 C15 0.5(12) . . . . no
C13 C14 C15 C10 0.6(12) . . . . no
C13 C14 C15 N1 179.0(7) . . . 3_565 no
S3 C2 C3 S2 0.9(7) . . . . no
S4 C2 C3 S2 -178.9(3) . . . . no
S4 C2 C3 S5 -0.7(7) . . . . no
S3 C2 C3 S5 179.1(3) . . . . no
S6 C4 C5 S7 0.8(7) . . . . no
S8 C4 C5 S7 -179.7(3) . . . . no
S8 C4 C5 S9 0.1(7) . . . . no
S6 C4 C5 S9 -179.4(3) . . . . no
S12 C8 C9 S13 0.2(7) . . . . no
S12 C8 C9 S15 -179.7(3) . . . . no
S14 C8 C9 S13 179.4(3) . . . . no
S14 C8 C9 S15 -0.4(7) . . . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ni1 S7 4.0308(16) . 6_545 no
Ni1 S9 4.0163(15) . 6_545 no
Ni1 C5 3.932(6) . 6_545 no
Ni1 Ni2 3.8558(7) . . no
Ni1 Ni2 3.8558(7) . . no
Ni1 S15 4.0205(16) . . no
Ni1 S6 3.8710(15) . 6_555 no
Ni1 S14 3.7265(15) . 7_556 no
Ni2 Ni1 3.8558(7) . . no
Ni2 S6 4.0112(15) . . no
Ni2 S7 4.2708(14) . 1_545 no
Ni2 S4 3.6992(14) . . no
Ni2 Ni1 3.8558(7) . 7_556 no
Ni2 S4 3.6992(14) . 7_556 no
Ni2 S6 4.0112(15) . 7_556 no
Ni2 S7 4.2708(14) . 7_566 no
S1 S11 3.552(2) . . no
S1 C12 3.626(7) . 1_545 no
S1 S1 3.361(2) . 2_555 no
S1 C14 3.551(8) . . no
S2 C13 3.547(7) . . no
S2 S12 3.653(2) . 1_565 no
S2 S3 3.7648(19) . 1_565 no
S3 S13 3.708(2) . . no
S3 S12 3.7562(19) . . no
S3 S2 3.7648(19) . 1_545 no
S3 S8 3.649(2) . 6_545 no
S3 S10 3.761(2) . 6_545 no
S3 C7 3.602(7) . . no
S3 S5 3.512(2) . 1_545 no
S3 C6 3.668(6) . 6_545 no
S4 S7 3.391(2) . 1_545 no
S4 S8 3.7737(19) . 6_545 no
S4 S9 3.7721(19) . 6_545 no
S4 C5 3.447(6) . 6_545 no
S4 S5 3.5717(19) . 1_545 no
S4 Ni2 3.6992(14) . . no
S4 C4 3.442(6) . 6_545 no
S4 Ni2 3.6992(14) . . no
S5 S3 3.512(2) . 1_565 no
S5 S14 3.6667(19) . 1_565 no
S5 S4 3.5717(19) . 1_565 no
S5 S12 3.753(2) . 1_565 no
S6 Ni2 4.0112(15) . . no
S6 S7 3.4690(19) . 6_545 no
S6 Ni2 4.0112(15) . . no
S6 Ni1 3.8710(15) . 6_545 no
S6 S7 3.6306(19) . 1_545 no
S6 S9 3.474(2) . 1_545 no
S7 S4 3.391(2) . 1_565 no
S7 S14 3.629(2) . 1_565 no
S7 S15 3.5547(19) . 7_566 no
S7 S6 3.6306(19) . 1_565 no
S7 S6 3.4690(19) . 6_555 no
S7 Ni2 4.2708(14) . 1_565 no
S7 S14 3.7970(19) . 7_556 no
S7 Ni1 4.0308(16) . 6_555 no
S7 Ni2 4.2708(14) . 7_566 no
S8 C7 3.632(6) . 7_556 no
S8 S4 3.774(2) . 6_555 no
S8 S3 3.649(2) . 6_555 no
S9 S6 3.474(2) . 1_565 no
S9 S15 3.616(2) . 7_566 no
S9 S13 3.6723(19) . 7_566 no
S9 S4 3.7721(19) . 6_555 no
S9 Ni1 4.0163(15) . 6_555 no
S10 C15 3.486(8) . 6_555 no
S10 C10 3.420(7) . 6_555 no
S10 S3 3.761(2) . 6_555 no
S11 C13 3.497(8) . 2_545 no
S11 C14 3.466(8) . 2_545 no
S11 S1 3.552(2) . . no
S11 C16 3.616(6) . 4_565 no
S12 S15 3.478(2) . 1_545 no
S12 S3 3.7562(19) . . no
S12 S5 3.753(2) . 1_545 no
S12 S2 3.653(2) . 1_545 no
S13 S3 3.708(2) . . no
S13 C1 3.475(6) . . no
S13 S9 3.6723(19) . 7_566 no
S14 Ni1 3.7265(15) . 7_556 no
S14 S14 3.375(2) . 7_546 no
S14 S7 3.7970(19) . 7_556 no
S14 S15 3.6104(19) . 1_545 no
S14 S7 3.629(2) . 1_545 no
S14 S5 3.6667(19) . 1_545 no
S15 S12 3.478(2) . 1_565 no
S15 S7 3.5547(19) . 7_566 no
S15 S14 3.6104(19) . 1_565 no
S15 Ni1 4.0205(16) . . no
S15 S9 3.616(2) . 7_566 no
S1 H14 2.804(8) . 2_555 no
S1 H12 2.899(7) . 1_545 no
S1 H14 3.052(8) . . no
S10 H11 3.049(7) . 6_545 no
S10 H12 3.047(8) . 6_545 no
S11 H11 2.869(7) . 4_565 no
S11 H1 2.711(7) . 4_565 no
C1 S13 3.475(6) . . no
C2 C6 3.463(8) . 6_545 no
C2 C9 3.537(8) . . no
C4 S4 3.442(6) . 6_555 no
C4 C8 3.533(8) . 7_556 no
C5 Ni1 3.932(6) . 6_555 no
C5 S4 3.447(6) . 6_555 no
C6 C2 3.463(8) . 6_555 no
C6 S3 3.668(6) . 6_555 no
C7 S8 3.632(6) . 7_556 no
C7 S3 3.602(7) . . no
C8 C4 3.533(8) . 7_556 no
C9 C2 3.537(8) . . no
C10 S10 3.420(7) . 6_545 no
C12 S1 3.626(7) . 1_565 no
C13 S2 3.547(7) . . no
C13 S11 3.497(8) . 2_565 no
C14 S1 3.551(8) . . no
C14 S11 3.466(8) . 2_565 no
C15 S10 3.486(8) . 6_545 no
C16 S11 3.616(6) . 4_564 no
H1 H11 2.427(9) . . no
H1 H14 2.470(10) . 3_565 no
H1 S11 2.711(7) . 4_564 no
H11 H1 2.427(9) . . no
H11 S10 3.049(7) . 6_555 no
H11 S11 2.869(7) . 4_564 no
H12 S10 3.047(8) . 6_555 no
H12 S1 2.899(7) . 1_565 no
H14 H1 2.470(10) . 3_565 no
H14 S1 3.052(8) . . no
H14 S1 2.804(8) . 2_555 no
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)
#
N1 H1 S11 0.950(9) 2.711(7) 3.616(6) 159.3(6) 4_564 yes
C11 H11 S11 0.950(10) 2.869(7) 3.717(7) 149.1(6) 4_564 yes
C14 H14 S1 0.950(11) 2.804(8) 3.752(8) 175.2(8) 2_555 yes
# End of Crystallographic Information File