#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:41:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179123 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/85/4308597.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4308597
loop_
_publ_author_name
'Melissa L. Golden'
'Curtis M. Whaley'
'Marilyn V. Rampersad'
'Joseph H. Reibenspies'
'Robert D. Hancock'
'Marcetta Y. Darensbourg'
_publ_section_title
;
N2S2Ni Metallodithiolate Complexes as Ligands: Structural and Aqueous
Solution Quantitative Studies of the Ability of Metal Ions to Form
M-S-Ni Bridges to Mercapto Groups Coordinated to Nickel(II).
Implications for Acetyl Coenzyme A Synthase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              875
_journal_page_last               883
_journal_paper_doi               10.1021/ic0489701
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C27 H54 Cl2 N6 Ni3 O8 Pb S6'
_chemical_formula_weight         1237.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.382(5)
_cell_angle_beta                 108.483(5)
_cell_angle_gamma                100.432(5)
_cell_formula_units_Z            2
_cell_length_a                   11.654(5)
_cell_length_b                   14.460(5)
_cell_length_c                   14.901(5)
_cell_measurement_reflns_used    998
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      34.71
_cell_measurement_theta_min      3.56
_cell_volume                     2045.6(13)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'multi-wire area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_sigmaI/netI    0.1347
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13933
_diffrn_reflns_theta_full        58.92
_diffrn_reflns_theta_max         58.92
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    13.914
_exptl_absorpt_correction_T_max  0.9337
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.998
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                3515
_reflns_number_total             5356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0489701si20040730_101011_4.cif
_cod_data_source_block           mdpb2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308597
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Pb1 Pb 0.45568(6) 0.70105(5) 0.78347(5) 0.02514(17) Uani 1 1 d . . .
Ni1 Ni 0.6480(2) 0.80760(15) 0.67914(16) 0.0210(5) Uani 1 1 d . . .
Ni2 Ni 0.58928(19) 0.63930(15) 0.98510(16) 0.0202(5) Uani 1 1 d . . .
Ni3 Ni 0.1259(2) 0.64198(16) 0.66270(16) 0.0234(5) Uani 1 1 d . . .
S1 S 0.5398(3) 0.6410(2) 0.6100(3) 0.0258(8) Uani 1 1 d . . .
S2 S 0.7420(3) 0.8264(3) 0.8373(3) 0.0259(8) Uani 1 1 d . . .
S3 S 0.5479(3) 0.5401(2) 0.8189(3) 0.0245(8) Uani 1 1 d . . .
S4 S 0.3991(3) 0.6439(3) 0.9466(3) 0.0262(8) Uani 1 1 d . . .
S5 S 0.2481(3) 0.7417(3) 0.6306(3) 0.0288(8) Uani 1 1 d . . .
S6 S 0.2169(3) 0.5249(3) 0.6298(3) 0.0280(8) Uani 1 1 d . . .
N1 N 0.5719(11) 0.8050(8) 0.5406(8) 0.030(3) Uani 1 1 d . . .
N2 N 0.7291(12) 0.9572(9) 0.7306(9) 0.039(3) Uani 1 1 d . . .
N3 N 0.7659(10) 0.6499(7) 1.0311(8) 0.023(3) Uani 1 1 d . . .
N4 N 0.6414(9) 0.7325(8) 1.1365(8) 0.019(2) Uani 1 1 d . . .
N5 N 0.0131(11) 0.5656(9) 0.7009(8) 0.039(3) Uani 1 1 d . . .
N6 N 0.0411(11) 0.7427(10) 0.7011(8) 0.039(3) Uani 1 1 d . . .
C1 C 0.4365(12) 0.6234(10) 0.4792(10) 0.031(3) Uani 1 1 d U . .
H1A H 0.4039 0.5469 0.4230 0.037 Uiso 1 1 calc R . .
H1B H 0.3615 0.6448 0.4830 0.037 Uiso 1 1 calc R . .
C2 C 0.5139(13) 0.6918(9) 0.4510(10) 0.032(3) Uani 1 1 d U . .
H2A H 0.5832 0.6651 0.4393 0.038 Uiso 1 1 calc R . .
H2B H 0.4577 0.6882 0.3832 0.038 Uiso 1 1 calc R . .
C3 C 0.4757(13) 0.8553(10) 0.5448(10) 0.030(3) Uani 1 1 d U . .
H3A H 0.4149 0.8191 0.5645 0.036 Uiso 1 1 calc R . .
H3B H 0.4256 0.8449 0.4719 0.036 Uiso 1 1 calc R . .
C4 C 0.5330(14) 0.9741(10) 0.6250(11) 0.037(4) Uani 1 1 d U . .
H4A H 0.4619 0.9997 0.6335 0.044 Uiso 1 1 calc R . .
H4B H 0.5738 1.0123 0.5945 0.044 Uiso 1 1 calc R . .
C5 C 0.6328(13) 1.0052(10) 0.7365(11) 0.038(4) Uani 1 1 d U . .
H5A H 0.6751 1.0845 0.7788 0.045 Uiso 1 1 calc R . .
H5B H 0.5887 0.9822 0.7750 0.045 Uiso 1 1 calc R . .
C6 C 0.6823(13) 0.8699(10) 0.5362(11) 0.035(4) Uani 1 1 d U . .
H6A H 0.6497 0.8989 0.4872 0.042 Uiso 1 1 calc R . .
H6B H 0.7286 0.8235 0.5069 0.042 Uiso 1 1 calc R . .
C7 C 0.7755(13) 0.9629(11) 0.6495(11) 0.036(4) Uani 1 1 d U . .
H7A H 0.8630 0.9584 0.6684 0.043 Uiso 1 1 calc R . .
H7B H 0.7806 1.0324 0.6505 0.043 Uiso 1 1 calc R . .
C8 C 0.8423(13) 1.0096(11) 0.8422(11) 0.042(4) Uani 1 1 d U . .
H8A H 0.9180 0.9910 0.8354 0.050 Uiso 1 1 calc R . .
H8B H 0.8670 1.0889 0.8772 0.050 Uiso 1 1 calc R . .
C9 C 0.8011(13) 0.9691(10) 0.9076(11) 0.033(4) Uani 1 1 d U . .
H9A H 0.7325 0.9953 0.9216 0.039 Uiso 1 1 calc R . .
H9B H 0.8752 0.9962 0.9782 0.039 Uiso 1 1 calc R . .
C10 C 0.7136(12) 0.5559(10) 0.8414(10) 0.028(3) Uani 1 1 d U . .
H10A H 0.7164 0.4927 0.7837 0.034 Uiso 1 1 calc R . .
H10B H 0.7535 0.6209 0.8389 0.034 Uiso 1 1 calc R . .
C11 C 0.7877(12) 0.5666(10) 0.9500(10) 0.027(3) Uani 1 1 d U . .
H11A H 0.7580 0.4972 0.9486 0.032 Uiso 1 1 calc R . .
H11B H 0.8811 0.5864 0.9679 0.032 Uiso 1 1 calc R . .
C12 C 0.8447(11) 0.7588(9) 1.0580(10) 0.020(3) Uani 1 1 d U . .
H12A H 0.8079 0.7713 0.9959 0.024 Uiso 1 1 calc R . .
H12B H 0.9340 0.7615 1.0696 0.024 Uiso 1 1 calc R . .
C13 C 0.8485(12) 0.8472(10) 1.1581(10) 0.029(3) Uani 1 1 d U . .
H13A H 0.9073 0.8462 1.2221 0.035 Uiso 1 1 calc R . .
H13B H 0.8870 0.9171 1.1633 0.035 Uiso 1 1 calc R . .
C14 C 0.7210(12) 0.8424(10) 1.1645(11) 0.031(3) Uani 1 1 d U . .
H14A H 0.7379 0.8945 1.2389 0.037 Uiso 1 1 calc R . .
H14B H 0.6709 0.8644 1.1144 0.037 Uiso 1 1 calc R . .
C15 C 0.7994(12) 0.6402(9) 1.1323(9) 0.024(3) Uani 1 1 d U . .
H15A H 0.8933 0.6782 1.1791 0.029 Uiso 1 1 calc R . .
H15B H 0.7794 0.5633 1.1126 0.029 Uiso 1 1 calc R . .
C16 C 0.7249(11) 0.6875(10) 1.1943(9) 0.024(3) Uani 1 1 d U . .
H16A H 0.6702 0.6309 1.1999 0.029 Uiso 1 1 calc R . .
H16B H 0.7859 0.7452 1.2685 0.029 Uiso 1 1 calc R . .
C17 C 0.5305(11) 0.7367(10) 1.1603(10) 0.025(3) Uani 1 1 d U . .
H17A H 0.5588 0.7985 1.2330 0.030 Uiso 1 1 calc R . .
H17B H 0.4938 0.6702 1.1617 0.030 Uiso 1 1 calc R . .
C18 C 0.4282(13) 0.7476(10) 1.0787(10) 0.030(3) Uani 1 1 d U . .
H18A H 0.4576 0.8198 1.0856 0.036 Uiso 1 1 calc R . .
H18B H 0.3481 0.7378 1.0893 0.036 Uiso 1 1 calc R . .
C19 C 0.2018(14) 0.8563(11) 0.6797(12) 0.044(4) Uani 1 1 d U . .
H19A H 0.2566 0.9035 0.7583 0.053 Uiso 1 1 calc R . .
H19B H 0.2139 0.8982 0.6424 0.053 Uiso 1 1 calc R . .
C20 C 0.0637(14) 0.8195(11) 0.6590(12) 0.044(4) Uani 1 1 d U . .
H20A H 0.0080 0.7835 0.5802 0.053 Uiso 1 1 calc R . .
H20B H 0.0407 0.8823 0.6952 0.053 Uiso 1 1 calc R . .
C21 C 0.0967(14) 0.8020(12) 0.8190(12) 0.046(4) Uani 1 1 d U . .
H21A H 0.0687 0.8649 0.8419 0.055 Uiso 1 1 calc R . .
H21B H 0.1921 0.8293 0.8483 0.055 Uiso 1 1 calc R . .
C22 C 0.0561(13) 0.7323(13) 0.8659(11) 0.047(4) Uani 1 1 d U . .
H22A H 0.1090 0.7717 0.9454 0.057 Uiso 1 1 calc R . .
H22B H -0.0352 0.7218 0.8527 0.057 Uiso 1 1 calc R . .
C23 C 0.0693(13) 0.6234(11) 0.8208(10) 0.035(4) Uani 1 1 d U . .
H23A H 0.1620 0.6325 0.8502 0.042 Uiso 1 1 calc R . .
H23B H 0.0256 0.5793 0.8451 0.042 Uiso 1 1 calc R . .
C24 C -0.0975(13) 0.6804(12) 0.6540(10) 0.039(4) Uani 1 1 d U . .
H24A H -0.1404 0.6665 0.5786 0.047 Uiso 1 1 calc R . .
H24B H -0.1384 0.7218 0.6965 0.047 Uiso 1 1 calc R . .
C25 C -0.1130(13) 0.5767(14) 0.6552(11) 0.051(5) Uani 1 1 d U . .
H25A H -0.1604 0.5722 0.6988 0.061 Uiso 1 1 calc R . .
H25B H -0.1651 0.5164 0.5803 0.061 Uiso 1 1 calc R . .
C26 C 0.0121(15) 0.4537(10) 0.6625(11) 0.046(5) Uani 1 1 d U . .
H26A H -0.0232 0.4225 0.7006 0.055 Uiso 1 1 calc R . .
H26B H -0.0459 0.4099 0.5841 0.055 Uiso 1 1 calc R . .
C27 C 0.1415(14) 0.4475(11) 0.6808(10) 0.037(4) Uani 1 1 d U . .
H27A H 0.1344 0.3715 0.6425 0.045 Uiso 1 1 calc R . .
H27B H 0.1950 0.4771 0.7592 0.045 Uiso 1 1 calc R . .
Cl1 Cl 0.1751(3) 0.7023(3) 0.1989(3) 0.0337(8) Uani 1 1 d D . .
O1 O 0.1428(10) 0.7774(7) 0.2722(10) 0.081(5) Uani 1 1 d D . .
O2 O 0.1445(10) 0.7178(9) 0.1091(8) 0.074(4) Uani 1 1 d D . .
O3 O 0.1051(9) 0.6000(6) 0.1740(8) 0.050(3) Uani 1 1 d D . .
O4 O 0.3097(8) 0.7251(8) 0.2460(8) 0.051(3) Uani 1 1 d D . .
Cl2 Cl 0.0367(9) 0.9787(8) 0.5026(7) 0.084(3) Uani 0.50 1 d PD A -1
O5 O 0.1720(12) 1.0021(16) 0.5404(13) 0.084(3) Uani 0.50 1 d PD A -1
O6 O 0.0052(19) 1.0246(15) 0.4365(14) 0.084(3) Uani 0.50 1 d PD A -1
O7 O 0.0136(19) 1.0194(15) 0.5937(12) 0.084(3) Uani 0.50 1 d PD A -1
O8 O -0.0235(17) 0.8657(10) 0.4391(12) 0.084(3) Uani 0.50 1 d PD A -1
Cl3 Cl 0.4957(12) 1.0061(9) 1.0048(9) 0.0384(14) Uani 0.50 1 d PD B -2
O9 O 0.5128(15) 1.0115(12) 1.1053(10) 0.0384(14) Uani 0.50 1 d PD B -2
O10 O 0.6026(13) 1.0874(11) 1.0282(13) 0.0384(14) Uani 0.50 1 d PD B -2
O11 O 0.4820(16) 0.9029(9) 0.9352(12) 0.0384(14) Uani 0.50 1 d PD B -2
O12 O 0.3847(13) 1.0323(13) 0.9692(12) 0.0384(14) Uani 0.50 1 d PD B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
S6 Pb1 S3 85.06(10) . . ?
S6 Pb1 S1 86.94(9) . . ?
S3 Pb1 S1 84.54(9) . . ?
S6 Pb1 S4 83.33(9) . . ?
S3 Pb1 S4 62.66(9) . . ?
S1 Pb1 S4 146.40(9) . . ?
S6 Pb1 S5 62.35(9) . . ?
S3 Pb1 S5 145.64(9) . . ?
S1 Pb1 S5 83.20(9) . . ?
S4 Pb1 S5 119.43(9) . . ?
N2 Ni1 N1 82.8(5) . . ?
N2 Ni1 S1 173.9(4) . . ?
N1 Ni1 S1 92.3(3) . . ?
N2 Ni1 S2 91.7(4) . . ?
N1 Ni1 S2 174.5(3) . . ?
S1 Ni1 S2 93.25(14) . . ?
N3 Ni2 N4 84.1(4) . . ?
N3 Ni2 S4 174.2(3) . . ?
N4 Ni2 S4 91.1(3) . . ?
N3 Ni2 S3 91.4(3) . . ?
N4 Ni2 S3 175.2(3) . . ?
S4 Ni2 S3 93.31(15) . . ?
N6 Ni3 N5 82.1(5) . . ?
N6 Ni3 S6 174.7(3) . . ?
N5 Ni3 S6 93.1(4) . . ?
N6 Ni3 S5 92.2(4) . . ?
N5 Ni3 S5 173.9(4) . . ?
S6 Ni3 S5 92.43(15) . . ?
C1 S1 Ni1 96.1(4) . . ?
C1 S1 Pb1 119.5(5) . . ?
Ni1 S1 Pb1 88.10(12) . . ?
C9 S2 Ni1 96.3(4) . . ?
C10 S3 Ni2 96.1(4) . . ?
C10 S3 Pb1 116.3(4) . . ?
Ni2 S3 Pb1 85.13(12) . . ?
C18 S4 Ni2 98.2(4) . . ?
C18 S4 Pb1 121.4(4) . . ?
Ni2 S4 Pb1 81.01(10) . . ?
C19 S5 Ni3 97.1(5) . . ?
C19 S5 Pb1 121.8(5) . . ?
Ni3 S5 Pb1 80.84(11) . . ?
C27 S6 Ni3 96.4(5) . . ?
C27 S6 Pb1 116.8(5) . . ?
Ni3 S6 Pb1 86.06(13) . . ?
C3 N1 C6 111.8(10) . . ?
C3 N1 C2 111.7(11) . . ?
C6 N1 C2 112.2(10) . . ?
C3 N1 Ni1 107.0(7) . . ?
C6 N1 Ni1 104.1(8) . . ?
C2 N1 Ni1 109.5(8) . . ?
C5 N2 C7 112.6(11) . . ?
C5 N2 C8 110.1(10) . . ?
C7 N2 C8 110.5(11) . . ?
C5 N2 Ni1 106.8(9) . . ?
C7 N2 Ni1 105.8(8) . . ?
C8 N2 Ni1 110.9(9) . . ?
C11 N3 C12 110.2(9) . . ?
C11 N3 C15 110.8(9) . . ?
C12 N3 C15 109.7(9) . . ?
C11 N3 Ni2 113.0(8) . . ?
C12 N3 Ni2 108.0(7) . . ?
C15 N3 Ni2 104.9(7) . . ?
C17 N4 C16 112.7(9) . . ?
C17 N4 C14 110.4(9) . . ?
C16 N4 C14 109.7(10) . . ?
C17 N4 Ni2 111.4(8) . . ?
C16 N4 Ni2 105.1(7) . . ?
C14 N4 Ni2 107.2(7) . . ?
C25 N5 C23 110.2(10) . . ?
C25 N5 C26 115.7(12) . . ?
C23 N5 C26 109.3(11) . . ?
C25 N5 Ni3 105.4(9) . . ?
C23 N5 Ni3 105.9(8) . . ?
C26 N5 Ni3 109.8(8) . . ?
C21 N6 C24 111.5(10) . . ?
C21 N6 C20 109.5(12) . . ?
C24 N6 C20 111.1(11) . . ?
C21 N6 Ni3 107.1(9) . . ?
C24 N6 Ni3 107.2(9) . . ?
C20 N6 Ni3 110.3(8) . . ?
C2 C1 S1 108.5(9) . . ?
N1 C2 C1 109.4(10) . . ?
N1 C3 C4 113.2(11) . . ?
C3 C4 C5 115.3(11) . . ?
N2 C5 C4 112.1(11) . . ?
N1 C6 C7 110.3(10) . . ?
N2 C7 C6 109.8(10) . . ?
C9 C8 N2 107.8(11) . . ?
C8 C9 S2 109.6(10) . . ?
C11 C10 S3 109.5(9) . . ?
N3 C11 C10 108.4(10) . . ?
N3 C12 C13 112.1(9) . . ?
C14 C13 C12 116.7(11) . . ?
N4 C14 C13 113.1(10) . . ?
N3 C15 C16 111.4(10) . . ?
N4 C16 C15 109.5(9) . . ?
N4 C17 C18 112.1(10) . . ?
C17 C18 S4 106.5(9) . . ?
C20 C19 S5 109.1(10) . . ?
C19 C20 N6 110.1(11) . . ?
N6 C21 C22 112.0(12) . . ?
C23 C22 C21 115.0(11) . . ?
N5 C23 C22 112.7(11) . . ?
N6 C24 C25 109.2(11) . . ?
N5 C25 C24 111.8(12) . . ?
C27 C26 N5 112.7(11) . . ?
C26 C27 S6 108.8(9) . . ?
O3 Cl1 O2 112.8(6) . . ?
O3 Cl1 O1 108.1(5) . . ?
O2 Cl1 O1 106.5(7) . . ?
O3 Cl1 O4 111.9(6) . . ?
O2 Cl1 O4 108.1(5) . . ?
O1 Cl1 O4 109.3(6) . . ?
O7 Cl2 O6 115.6(9) . . ?
O7 Cl2 O8 112.2(8) . . ?
O6 Cl2 O8 109.0(8) . . ?
O7 Cl2 O5 106.5(8) . . ?
O6 Cl2 O5 105.8(8) . . ?
O8 Cl2 O5 107.2(8) . . ?
O11 Cl3 O10 115.6(8) . . ?
O11 Cl3 O12 112.8(8) . . ?
O10 Cl3 O12 108.2(8) . . ?
O11 Cl3 O9 107.4(8) . . ?
O10 Cl3 O9 105.4(8) . . ?
O12 Cl3 O9 106.8(8) . . ?
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
Pb1 S6 2.870(4) . ?
Pb1 S3 2.893(3) . ?
Pb1 S1 2.920(3) . ?
Pb1 S4 3.072(3) . ?
Pb1 S5 3.077(3) . ?
Ni1 N2 1.909(11) . ?
Ni1 N1 1.953(10) . ?
Ni1 S1 2.136(4) . ?
Ni1 S2 2.140(4) . ?
Ni2 N3 1.907(11) . ?
Ni2 N4 1.923(10) . ?
Ni2 S4 2.126(4) . ?
Ni2 S3 2.144(4) . ?
Ni3 N6 1.909(11) . ?
Ni3 N5 1.928(11) . ?
Ni3 S6 2.133(4) . ?
Ni3 S5 2.138(4) . ?
S1 C1 1.822(12) . ?
S2 C9 1.772(13) . ?
S3 C10 1.807(12) . ?
S4 C18 1.814(13) . ?
S5 C19 1.784(14) . ?
S6 C27 1.830(12) . ?
N1 C3 1.446(15) . ?
N1 C6 1.485(15) . ?
N1 C2 1.487(15) . ?
N2 C5 1.430(16) . ?
N2 C7 1.496(16) . ?
N2 C8 1.525(17) . ?
N3 C11 1.459(15) . ?
N3 C12 1.492(13) . ?
N3 C15 1.503(14) . ?
N4 C17 1.450(14) . ?
N4 C16 1.501(14) . ?
N4 C14 1.502(14) . ?
N5 C25 1.479(17) . ?
N5 C23 1.482(15) . ?
N5 C26 1.484(17) . ?
N6 C21 1.456(17) . ?
N6 C24 1.471(17) . ?
N6 C20 1.500(17) . ?
C1 C2 1.488(16) . ?
C3 C4 1.508(16) . ?
C4 C5 1.518(18) . ?
C6 C7 1.531(18) . ?
C8 C9 1.474(17) . ?
C10 C11 1.502(16) . ?
C12 C13 1.511(16) . ?
C13 C14 1.510(16) . ?
C15 C16 1.517(15) . ?
C17 C18 1.493(16) . ?
C19 C20 1.488(18) . ?
C21 C22 1.526(19) . ?
C22 C23 1.505(18) . ?
C24 C25 1.486(19) . ?
C26 C27 1.471(18) . ?
Cl1 O3 1.389(8) . ?
Cl1 O2 1.391(9) . ?
Cl1 O1 1.408(9) . ?
Cl1 O4 1.411(8) . ?
Cl2 O7 1.385(9) . ?
Cl2 O6 1.386(10) . ?
Cl2 O8 1.413(9) . ?
Cl2 O5 1.417(9) . ?
Cl3 O11 1.381(9) . ?
Cl3 O10 1.388(10) . ?
Cl3 O12 1.415(9) . ?
Cl3 O9 1.415(10) . ?
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
N2 Ni1 S1 C1 26(3) . . . . ?
N1 Ni1 S1 C1 -8.9(6) . . . . ?
S2 Ni1 S1 C1 171.2(5) . . . . ?
N2 Ni1 S1 Pb1 -93(3) . . . . ?
N1 Ni1 S1 Pb1 -128.4(3) . . . . ?
S2 Ni1 S1 Pb1 51.71(12) . . . . ?
S6 Pb1 S1 C1 51.3(5) . . . . ?
S3 Pb1 S1 C1 136.6(5) . . . . ?
S4 Pb1 S1 C1 124.4(5) . . . . ?
S5 Pb1 S1 C1 -11.3(5) . . . . ?
S6 Pb1 S1 Ni1 147.20(12) . . . . ?
S3 Pb1 S1 Ni1 -127.47(12) . . . . ?
S4 Pb1 S1 Ni1 -139.69(14) . . . . ?
S5 Pb1 S1 Ni1 84.69(12) . . . . ?
N2 Ni1 S2 C9 11.2(6) . . . . ?
N1 Ni1 S2 C9 16(4) . . . . ?
S1 Ni1 S2 C9 -165.4(5) . . . . ?
N3 Ni2 S3 C10 -8.2(5) . . . . ?
N4 Ni2 S3 C10 13(4) . . . . ?
S4 Ni2 S3 C10 168.4(4) . . . . ?
N3 Ni2 S3 Pb1 -124.2(3) . . . . ?
N4 Ni2 S3 Pb1 -103(4) . . . . ?
S4 Ni2 S3 Pb1 52.41(11) . . . . ?
S6 Pb1 S3 C10 142.5(5) . . . . ?
S1 Pb1 S3 C10 55.1(5) . . . . ?
S4 Pb1 S3 C10 -132.5(5) . . . . ?
S5 Pb1 S3 C10 124.6(5) . . . . ?
S6 Pb1 S3 Ni2 -123.09(12) . . . . ?
S1 Pb1 S3 Ni2 149.52(12) . . . . ?
S4 Pb1 S3 Ni2 -38.06(10) . . . . ?
S5 Pb1 S3 Ni2 -140.99(14) . . . . ?
N3 Ni2 S4 C18 -25(3) . . . . ?
N4 Ni2 S4 C18 8.5(5) . . . . ?
S3 Ni2 S4 C18 -169.5(4) . . . . ?
N3 Ni2 S4 Pb1 95(3) . . . . ?
N4 Ni2 S4 Pb1 129.2(3) . . . . ?
S3 Ni2 S4 Pb1 -48.85(11) . . . . ?
S6 Pb1 S4 C18 -139.1(5) . . . . ?
S3 Pb1 S4 C18 133.0(5) . . . . ?
S1 Pb1 S4 C18 146.7(5) . . . . ?
S5 Pb1 S4 C18 -86.1(5) . . . . ?
S6 Pb1 S4 Ni2 126.70(12) . . . . ?
S3 Pb1 S4 Ni2 38.83(11) . . . . ?
S1 Pb1 S4 Ni2 52.5(2) . . . . ?
S5 Pb1 S4 Ni2 179.66(10) . . . . ?
N6 Ni3 S5 C19 7.6(6) . . . . ?
N5 Ni3 S5 C19 -14(4) . . . . ?
S6 Ni3 S5 C19 -169.9(5) . . . . ?
N6 Ni3 S5 Pb1 128.8(3) . . . . ?
N5 Ni3 S5 Pb1 108(3) . . . . ?
S6 Ni3 S5 Pb1 -48.63(12) . . . . ?
S6 Pb1 S5 C19 131.7(6) . . . . ?
S3 Pb1 S5 C19 151.9(5) . . . . ?
S1 Pb1 S5 C19 -138.2(6) . . . . ?
S4 Pb1 S5 C19 68.2(6) . . . . ?
S6 Pb1 S5 Ni3 38.99(11) . . . . ?
S3 Pb1 S5 Ni3 59.21(19) . . . . ?
S1 Pb1 S5 Ni3 129.09(12) . . . . ?
S4 Pb1 S5 Ni3 -24.52(14) . . . . ?
N6 Ni3 S6 C27 18(4) . . . . ?
N5 Ni3 S6 C27 -8.2(5) . . . . ?
S5 Ni3 S6 C27 169.4(5) . . . . ?
N6 Ni3 S6 Pb1 -98(4) . . . . ?
N5 Ni3 S6 Pb1 -124.8(3) . . . . ?
S5 Ni3 S6 Pb1 52.77(12) . . . . ?
S3 Pb1 S6 C27 57.5(6) . . . . ?
S1 Pb1 S6 C27 142.3(6) . . . . ?
S4 Pb1 S6 C27 -5.5(6) . . . . ?
S5 Pb1 S6 C27 -133.8(6) . . . . ?
S3 Pb1 S6 Ni3 152.68(11) . . . . ?
S1 Pb1 S6 Ni3 -122.53(11) . . . . ?
S4 Pb1 S6 Ni3 89.69(11) . . . . ?
S5 Pb1 S6 Ni3 -38.61(10) . . . . ?
N2 Ni1 N1 C3 -73.3(8) . . . . ?
S1 Ni1 N1 C3 103.2(8) . . . . ?
S2 Ni1 N1 C3 -78(4) . . . . ?
N2 Ni1 N1 C6 45.2(8) . . . . ?
S1 Ni1 N1 C6 -138.3(7) . . . . ?
S2 Ni1 N1 C6 41(4) . . . . ?
N2 Ni1 N1 C2 165.4(9) . . . . ?
S1 Ni1 N1 C2 -18.1(8) . . . . ?
S2 Ni1 N1 C2 161(3) . . . . ?
N1 Ni1 N2 C5 75.8(9) . . . . ?
S1 Ni1 N2 C5 40(4) . . . . ?
S2 Ni1 N2 C5 -104.7(8) . . . . ?
N1 Ni1 N2 C7 -44.4(9) . . . . ?
S1 Ni1 N2 C7 -80(4) . . . . ?
S2 Ni1 N2 C7 135.2(9) . . . . ?
N1 Ni1 N2 C8 -164.2(9) . . . . ?
S1 Ni1 N2 C8 160(3) . . . . ?
S2 Ni1 N2 C8 15.3(9) . . . . ?
N4 Ni2 N3 C11 163.5(8) . . . . ?
S4 Ni2 N3 C11 -163(3) . . . . ?
S3 Ni2 N3 C11 -18.3(7) . . . . ?
N4 Ni2 N3 C12 -74.3(7) . . . . ?
S4 Ni2 N3 C12 -40(3) . . . . ?
S3 Ni2 N3 C12 104.0(7) . . . . ?
N4 Ni2 N3 C15 42.7(7) . . . . ?
S4 Ni2 N3 C15 77(3) . . . . ?
S3 Ni2 N3 C15 -139.1(7) . . . . ?
N3 Ni2 N4 C17 -166.2(8) . . . . ?
S4 Ni2 N4 C17 17.0(7) . . . . ?
S3 Ni2 N4 C17 172(3) . . . . ?
N3 Ni2 N4 C16 -43.8(7) . . . . ?
S4 Ni2 N4 C16 139.4(7) . . . . ?
S3 Ni2 N4 C16 -65(4) . . . . ?
N3 Ni2 N4 C14 72.9(8) . . . . ?
S4 Ni2 N4 C14 -103.9(7) . . . . ?
S3 Ni2 N4 C14 52(4) . . . . ?
N6 Ni3 N5 C25 41.5(9) . . . . ?
S6 Ni3 N5 C25 -140.9(8) . . . . ?
S5 Ni3 N5 C25 63(4) . . . . ?
N6 Ni3 N5 C23 -75.3(9) . . . . ?
S6 Ni3 N5 C23 102.3(9) . . . . ?
S5 Ni3 N5 C23 -54(4) . . . . ?
N6 Ni3 N5 C26 166.8(9) . . . . ?
S6 Ni3 N5 C26 -15.6(9) . . . . ?
S5 Ni3 N5 C26 -172(3) . . . . ?
N5 Ni3 N6 C21 76.7(10) . . . . ?
S6 Ni3 N6 C21 50(5) . . . . ?
S5 Ni3 N6 C21 -101.1(9) . . . . ?
N5 Ni3 N6 C24 -43.1(8) . . . . ?
S6 Ni3 N6 C24 -70(4) . . . . ?
S5 Ni3 N6 C24 139.1(7) . . . . ?
N5 Ni3 N6 C20 -164.2(10) . . . . ?
S6 Ni3 N6 C20 169(4) . . . . ?
S5 Ni3 N6 C20 18.0(9) . . . . ?
Ni1 S1 C1 C2 35.3(9) . . . . ?
Pb1 S1 C1 C2 126.6(8) . . . . ?
C3 N1 C2 C1 -72.4(13) . . . . ?
C6 N1 C2 C1 161.2(11) . . . . ?
Ni1 N1 C2 C1 46.0(12) . . . . ?
S1 C1 C2 N1 -54.7(13) . . . . ?
C6 N1 C3 C4 -45.8(14) . . . . ?
C2 N1 C3 C4 -172.5(10) . . . . ?
Ni1 N1 C3 C4 67.6(11) . . . . ?
N1 C3 C4 C5 -47.7(16) . . . . ?
C7 N2 C5 C4 43.5(15) . . . . ?
C8 N2 C5 C4 167.3(11) . . . . ?
Ni1 N2 C5 C4 -72.2(12) . . . . ?
C3 C4 C5 N2 49.3(17) . . . . ?
C3 N1 C6 C7 79.9(13) . . . . ?
C2 N1 C6 C7 -153.7(11) . . . . ?
Ni1 N1 C6 C7 -35.4(12) . . . . ?
C5 N2 C7 C6 -83.1(13) . . . . ?
C8 N2 C7 C6 153.3(11) . . . . ?
Ni1 N2 C7 C6 33.2(13) . . . . ?
N1 C6 C7 N2 2.2(15) . . . . ?
C5 N2 C8 C9 74.8(14) . . . . ?
C7 N2 C8 C9 -160.2(11) . . . . ?
Ni1 N2 C8 C9 -43.1(13) . . . . ?
N2 C8 C9 S2 54.0(13) . . . . ?
Ni1 S2 C9 C8 -37.8(10) . . . . ?
Ni2 S3 C10 C11 33.2(9) . . . . ?
Pb1 S3 C10 C11 120.8(8) . . . . ?
C12 N3 C11 C10 -76.9(12) . . . . ?
C15 N3 C11 C10 161.4(10) . . . . ?
Ni2 N3 C11 C10 44.0(11) . . . . ?
S3 C10 C11 N3 -51.0(12) . . . . ?
C11 N3 C12 C13 -167.5(10) . . . . ?
C15 N3 C12 C13 -45.1(13) . . . . ?
Ni2 N3 C12 C13 68.7(11) . . . . ?
N3 C12 C13 C14 -47.0(15) . . . . ?
C17 N4 C14 C13 171.1(10) . . . . ?
C16 N4 C14 C13 46.3(13) . . . . ?
Ni2 N4 C14 C13 -67.3(12) . . . . ?
C12 C13 C14 N4 47.1(15) . . . . ?
C11 N3 C15 C16 -154.2(10) . . . . ?
C12 N3 C15 C16 83.8(12) . . . . ?
Ni2 N3 C15 C16 -32.0(11) . . . . ?
C17 N4 C16 C15 155.3(10) . . . . ?
C14 N4 C16 C15 -81.2(12) . . . . ?
Ni2 N4 C16 C15 33.8(11) . . . . ?
N3 C15 C16 N4 -1.3(14) . . . . ?
C16 N4 C17 C18 -161.9(10) . . . . ?
C14 N4 C17 C18 74.9(13) . . . . ?
Ni2 N4 C17 C18 -44.1(12) . . . . ?
N4 C17 C18 S4 50.4(12) . . . . ?
Ni2 S4 C18 C17 -32.0(9) . . . . ?
Pb1 S4 C18 C17 -116.4(8) . . . . ?
Ni3 S5 C19 C20 -32.6(10) . . . . ?
Pb1 S5 C19 C20 -116.2(9) . . . . ?
S5 C19 C20 N6 51.1(14) . . . . ?
C21 N6 C20 C19 73.6(14) . . . . ?
C24 N6 C20 C19 -162.8(11) . . . . ?
Ni3 N6 C20 C19 -44.0(14) . . . . ?
C24 N6 C21 C22 46.2(16) . . . . ?
C20 N6 C21 C22 169.6(11) . . . . ?
Ni3 N6 C21 C22 -70.8(12) . . . . ?
N6 C21 C22 C23 47.7(17) . . . . ?
C25 N5 C23 C22 -43.3(15) . . . . ?
C26 N5 C23 C22 -171.5(11) . . . . ?
Ni3 N5 C23 C22 70.2(12) . . . . ?
C21 C22 C23 N5 -48.0(16) . . . . ?
C21 N6 C24 C25 -83.1(14) . . . . ?
C20 N6 C24 C25 154.5(11) . . . . ?
Ni3 N6 C24 C25 33.9(12) . . . . ?
C23 N5 C25 C24 82.2(13) . . . . ?
C26 N5 C25 C24 -153.2(11) . . . . ?
Ni3 N5 C25 C24 -31.7(12) . . . . ?
N6 C24 C25 N5 -1.0(15) . . . . ?
C25 N5 C26 C27 160.9(10) . . . . ?
C23 N5 C26 C27 -74.1(13) . . . . ?
Ni3 N5 C26 C27 41.7(12) . . . . ?
N5 C26 C27 S6 -49.4(12) . . . . ?
Ni3 S6 C27 C26 31.5(9) . . . . ?
Pb1 S6 C27 C26 120.3(8) . . . . ?
