#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:41:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179123 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/85/4308595.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_4308595
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            'C30 H66 B2 Cl2 F8 N6 Ni3 O3 S6 Zn2'
_chemical_formula_weight         1302.64
_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                100.720(4)
_cell_angle_beta                 105.571(3)
_cell_angle_gamma                110.265(3)
_cell_formula_units_Z            2
_cell_length_a                   11.715(2)
_cell_length_b                   13.992(3)
_cell_length_c                   17.510(4)
_cell_measurement_reflns_used    7137
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.36
_cell_volume                     2467.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      163(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28672
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.514
_exptl_absorpt_correction_T_max  0.7872
_exptl_absorpt_correction_T_min  0.4330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         11215
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0676P)²+8.8329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                8228
_reflns_number_total             11215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0489701si20040730_101011_2.cif
_cod_data_source_block           ch433f
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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_original_cell_volume        2467.0(8)
_cod_database_code               4308595
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
Zn1 Zn 0.68730(6) 0.85488(5) 0.55117(3) 0.02098(14) Uani 1 1 d . . .
Zn2 Zn 0.82510(5) 0.85268(5) 0.80285(3) 0.02028(14) Uani 1 1 d . . .
Ni1 Ni 1.03384(6) 0.90253(5) 0.69454(4) 0.01757(15) Uani 1 1 d . . .
Ni2 Ni 0.71268(6) 1.04099(5) 0.74580(4) 0.01827(15) Uani 1 1 d . . .
Ni3 Ni 0.57438(6) 0.63657(6) 0.65756(4) 0.02454(16) Uani 1 1 d . . .
Cl1 Cl 0.62613(14) 0.84962(12) 0.41471(8) 0.0295(3) Uani 1 1 d . . .
Cl2 Cl 0.88993(12) 0.84350(11) 0.93310(8) 0.0278(3) Uani 1 1 d . . .
S1 S 0.91472(12) 0.93580(10) 0.59384(8) 0.0216(3) Uani 1 1 d . . .
S2 S 0.99928(12) 0.99478(10) 0.79267(8) 0.0219(3) Uani 1 1 d . . .
S3 S 0.60111(12) 0.96015(10) 0.61364(7) 0.0207(3) Uani 1 1 d . . .
S4 S 0.64379(11) 0.89804(10) 0.78362(7) 0.0201(3) Uani 1 1 d . . .
S5 S 0.57597(12) 0.67831(11) 0.54532(8) 0.0238(3) Uani 1 1 d . . .
S6 S 0.78332(13) 0.68588(11) 0.70999(8) 0.0247(3) Uani 1 1 d . . .
N1 N 1.0761(4) 0.8183(4) 0.6164(3) 0.0224(9) Uani 1 1 d . . .
N2 N 1.1640(4) 0.8822(4) 0.7750(3) 0.0264(10) Uani 1 1 d . . .
N3 N 0.7853(4) 1.1743(4) 0.7246(3) 0.0269(10) Uani 1 1 d . . .
N4 N 0.7903(4) 1.1318(4) 0.8592(3) 0.0231(9) Uani 1 1 d . . .
N5 N 0.3910(5) 0.6005(4) 0.6251(3) 0.0390(13) Uani 1 1 d . . .
N6 N 0.5452(5) 0.5658(4) 0.7388(3) 0.0389(12) Uani 1 1 d . . .
C1 C 0.9439(5) 0.8634(5) 0.5081(3) 0.0285(12) Uani 1 1 d . . .
H1A H 0.8659 0.8339 0.4565 0.034 Uiso 1 1 calc R . .
H1B H 1.0185 0.9125 0.4980 0.034 Uiso 1 1 calc R . .
C2 C 0.9729(5) 0.7747(4) 0.5313(3) 0.0263(11) Uani 1 1 d . . .
H2A H 1.0033 0.7419 0.4903 0.032 Uiso 1 1 calc R . .
H2B H 0.8927 0.7187 0.5309 0.032 Uiso 1 1 calc R . .
C3 C 1.0860(6) 0.7289(5) 0.6488(4) 0.0299(12) Uani 1 1 d . . .
H3A H 1.1430 0.7023 0.6274 0.036 Uiso 1 1 calc R . .
H3B H 0.9985 0.6690 0.6291 0.036 Uiso 1 1 calc R . .
C4 C 1.1423(6) 0.7680(5) 0.7442(4) 0.0314(13) Uani 1 1 d . . .
H4A H 1.0811 0.7231 0.7660 0.038 Uiso 1 1 calc R . .
H4B H 1.2260 0.7617 0.7643 0.038 Uiso 1 1 calc R . .
C5 C 1.2040(5) 0.8891(5) 0.6148(3) 0.0271(12) Uani 1 1 d . . .
H5A H 1.1996 0.9556 0.6054 0.032 Uiso 1 1 calc R . .
H5B H 1.2207 0.8523 0.5678 0.032 Uiso 1 1 calc R . .
C6 C 1.3165(5) 0.9181(5) 0.6959(4) 0.0332(13) Uani 1 1 d . . .
H6A H 1.3347 0.8544 0.6977 0.040 Uiso 1 1 calc R . .
H6B H 1.3954 0.9748 0.6956 0.040 Uiso 1 1 calc R . .
C7 C 1.2921(5) 0.9568(5) 0.7743(4) 0.0342(14) Uani 1 1 d . . .
H7A H 1.3638 0.9638 0.8234 0.041 Uiso 1 1 calc R . .
H7B H 1.2927 1.0286 0.7789 0.041 Uiso 1 1 calc R . .
C8 C 1.1618(6) 0.9090(5) 0.8608(3) 0.0343(14) Uani 1 1 d . . .
H8A H 1.2461 0.9203 0.9016 0.041 Uiso 1 1 calc R . .
H8B H 1.0917 0.8486 0.8657 0.041 Uiso 1 1 calc R . .
C9 C 1.1387(5) 1.0088(5) 0.8799(3) 0.0335(14) Uani 1 1 d . . .
H9A H 1.2174 1.0723 0.8874 0.040 Uiso 1 1 calc R . .
H9B H 1.1202 1.0184 0.9321 0.040 Uiso 1 1 calc R . .
C10 C 0.6563(6) 1.0753(4) 0.5761(3) 0.0290(12) Uani 1 1 d . . .
H10A H 0.6623 1.0519 0.5209 0.035 Uiso 1 1 calc R . .
H10B H 0.5932 1.1081 0.5701 0.035 Uiso 1 1 calc R . .
C11 C 0.7876(6) 1.1556(5) 0.6375(3) 0.0322(13) Uani 1 1 d . . .
H11A H 0.8107 1.2239 0.6241 0.039 Uiso 1 1 calc R . .
H11B H 0.8546 1.1289 0.6339 0.039 Uiso 1 1 calc R . .
C12 C 0.9207(6) 1.2357(5) 0.7888(4) 0.0328(13) Uani 1 1 d . . .
H12A H 0.9481 1.3134 0.7972 0.039 Uiso 1 1 calc R . .
H12B H 0.9828 1.2141 0.7696 0.039 Uiso 1 1 calc R . .
C13 C 0.9218(5) 1.2124(5) 0.8714(3) 0.0291(12) Uani 1 1 d . . .
H13A H 0.9881 1.1846 0.8898 0.035 Uiso 1 1 calc R . .
H13B H 0.9448 1.2792 0.9150 0.035 Uiso 1 1 calc R . .
C14 C 0.7006(6) 1.2322(5) 0.7336(4) 0.0349(14) Uani 1 1 d . . .
H14A H 0.6085 1.1838 0.6991 0.042 Uiso 1 1 calc R . .
H14B H 0.7261 1.2946 0.7127 0.042 Uiso 1 1 calc R . .
C15 C 0.7131(6) 1.2705(5) 0.8240(4) 0.0366(14) Uani 1 1 d . . .
H15A H 0.6445 1.2959 0.8257 0.044 Uiso 1 1 calc R . .
H15B H 0.7987 1.3323 0.8550 0.044 Uiso 1 1 calc R . .
C16 C 0.7016(6) 1.1853(5) 0.8687(3) 0.0315(13) Uani 1 1 d . . .
H16A H 0.7236 1.2192 0.9287 0.038 Uiso 1 1 calc R . .
H16B H 0.6103 1.1306 0.8458 0.038 Uiso 1 1 calc R . .
C17 C 0.8004(5) 1.0716(4) 0.9208(3) 0.0264(11) Uani 1 1 d . . .
H17A H 0.8134 1.1167 0.9759 0.032 Uiso 1 1 calc R . .
H17B H 0.8766 1.0541 0.9267 0.032 Uiso 1 1 calc R . .
C18 C 0.6771(5) 0.9691(5) 0.8923(3) 0.0264(12) Uani 1 1 d . . .
H18A H 0.6030 0.9861 0.8960 0.032 Uiso 1 1 calc R . .
H18B H 0.6891 0.9238 0.9282 0.032 Uiso 1 1 calc R . .
C19 C 0.4061(5) 0.6584(5) 0.5031(4) 0.0375(14) Uani 1 1 d . . .
H19A H 0.4002 0.7138 0.4763 0.045 Uiso 1 1 calc R . .
H19B H 0.3534 0.5873 0.4604 0.045 Uiso 1 1 calc R . .
C20 C 0.3554(6) 0.6658(5) 0.5718(4) 0.0425(16) Uani 1 1 d . . .
H20A H 0.2593 0.6394 0.5483 0.051 Uiso 1 1 calc R . .
H20B H 0.3923 0.7415 0.6063 0.051 Uiso 1 1 calc R . .
C21 C 0.3675(6) 0.6265(5) 0.7043(4) 0.0419(17) Uani 1 1 d . . .
H21A H 0.2745 0.5846 0.6945 0.050 Uiso 1 1 calc R . .
H21B H 0.3862 0.7034 0.7223 0.050 Uiso 1 1 calc R . .
C22 C 0.4518(7) 0.6017(5) 0.7727(4) 0.0468(18) Uani 1 1 d . . .
H22A H 0.3965 0.5440 0.7892 0.056 Uiso 1 1 calc R . .
H22B H 0.5029 0.6662 0.8223 0.056 Uiso 1 1 calc R . .
C23 C 0.3168(6) 0.4852(5) 0.5789(5) 0.0443(17) Uani 1 1 d . . .
H23A H 0.3454 0.4675 0.5319 0.053 Uiso 1 1 calc R . .
H23B H 0.2228 0.4687 0.5555 0.053 Uiso 1 1 calc R . .
C24 C 0.3358(6) 0.4181(5) 0.6332(5) 0.0471(18) Uani 1 1 d . . .
H24A H 0.3000 0.3431 0.5974 0.057 Uiso 1 1 calc R . .
H24B H 0.2838 0.4201 0.6692 0.057 Uiso 1 1 calc R . .
C25 C 0.4744(7) 0.4490(5) 0.6883(4) 0.0396(15) Uani 1 1 d . . .
H25A H 0.4739 0.4053 0.7267 0.048 Uiso 1 1 calc R . .
H25B H 0.5227 0.4322 0.6531 0.048 Uiso 1 1 calc R . .
C26 C 0.6649(7) 0.5888(6) 0.8079(4) 0.0492(18) Uani 1 1 d . . .
H26A H 0.6490 0.5308 0.8340 0.059 Uiso 1 1 calc R . .
H26B H 0.6894 0.6568 0.8508 0.059 Uiso 1 1 calc R . .
C27 C 0.7765(7) 0.5977(5) 0.7760(4) 0.0401(15) Uani 1 1 d . . .
H27A H 0.7619 0.5259 0.7434 0.048 Uiso 1 1 calc R . .
H27B H 0.8602 0.6275 0.8237 0.048 Uiso 1 1 calc R . .
O1 O 0.4566(11) 0.3688(9) 0.8572(7) 0.111(4) Uiso 0.730(14) 1 d PD A 1
H1C H 0.4906 0.3552 0.9008 0.167 Uiso 1 1 d R A 1
C28 C 0.2839(14) 0.2745(13) 0.8074(11) 0.111(4) Uiso 0.730(14) 1 d PD A 1
H28A H 0.2622 0.2262 0.8389 0.167 Uiso 1 1 d R A 1
H28B H 0.2305 0.3135 0.8046 0.167 Uiso 1 1 d R A 1
H28C H 0.2688 0.2346 0.7520 0.167 Uiso 1 1 d R A 1
O1A O 0.379(2) 0.2599(15) 0.8168(12) 0.057(6) Uiso 0.270(14) 1 d PD A 2
C28A C 0.311(3) 0.355(2) 0.8026(19) 0.057(6) Uiso 0.270(14) 1 d PD A 2
O2 O 0.0904(13) 0.5845(11) 0.8887(8) 0.201(5) Uiso 1 1 d D B 3
H2C H 0.0398 0.6158 0.8891 0.302 Uiso 1 1 d R B 3
C29 C 0.057(2) 0.4898(16) 0.9460(12) 0.201(5) Uiso 1 1 d D B 3
H29A H -0.0097 0.4917 0.9671 0.302 Uiso 1 1 d R B 3
H29B H 0.0305 0.4189 0.9102 0.302 Uiso 1 1 d R B 3
H29C H 0.1364 0.5087 0.9917 0.302 Uiso 1 1 d R B 3
O3 O 0.275(4) 0.370(3) 0.945(3) 0.47(2) Uiso 0.81(2) 1 d PD C 4
H3C H 0.3404 0.3970 0.9311 0.709 Uiso 1 1 d R C 4
C30 C 0.274(5) 0.483(4) 1.016(3) 0.47(2) Uiso 0.81(2) 1 d PD C 4
H30A H 0.2390 0.4560 1.0554 0.709 Uiso 1 1 d R C 4
H30B H 0.3582 0.5415 1.0455 0.709 Uiso 1 1 d R C 4
H30C H 0.2162 0.5076 0.9837 0.709 Uiso 1 1 d R C 4
O3A O 0.200(3) 0.394(3) 0.903(2) 0.066(12) Uiso 0.19(2) 1 d PD C 5
C30A C 0.368(3) 0.411(4) 0.913(3) 0.066(12) Uiso 0.19(2) 1 d PD C 5
B1 B 0.5307(10) 0.2141(7) 0.0253(6) 0.0845(15) Uani 0.738(8) 1 d PD D 1
F1 F 0.4225(6) 0.2297(5) 0.0281(4) 0.0845(15) Uani 0.738(8) 1 d PD D 1
F2 F 0.6094(6) 0.2965(5) 0.0042(4) 0.0845(15) Uani 0.738(8) 1 d PD D 1
F3 F 0.4944(7) 0.1163(5) -0.0342(4) 0.0845(15) Uani 0.738(8) 1 d PD D 1
F4 F 0.5951(6) 0.2106(6) 0.1044(4) 0.0845(15) Uani 0.738(8) 1 d PD D 1
B1A B 0.5796(15) 0.2190(14) 0.0529(9) 0.094(5) Uani 0.262(8) 1 d PD D 2
F1A F 0.6896(15) 0.2114(16) 0.0453(10) 0.094(5) Uani 0.262(8) 1 d PD D 2
F2A F 0.5907(18) 0.3224(13) 0.0591(11) 0.094(5) Uani 0.262(8) 1 d PD D 2
F3A F 0.4691(14) 0.1477(15) -0.0172(9) 0.094(5) Uani 0.262(8) 1 d PD D 2
F4A F 0.5655(18) 0.1916(17) 0.1242(9) 0.094(5) Uani 0.262(8) 1 d PD D 2
B2 B 0.9716(11) 0.4313(9) 0.6227(9) 0.055(3) Uani 0.284(9) 1 d PD E 1
F5 F 0.9093(12) 0.4818(10) 0.6588(9) 0.055(3) Uani 0.284(9) 1 d PD E 1
F6 F 1.0542(12) 0.5004(10) 0.5938(10) 0.055(3) Uani 0.284(9) 1 d PD E 1
F7 F 1.0461(13) 0.3983(11) 0.6803(9) 0.055(3) Uani 0.284(9) 1 d PD E 1
F8 F 0.8756(13) 0.3401(9) 0.5571(8) 0.055(3) Uani 0.284(9) 1 d PD E 1
B2A B 0.9856(9) 0.4440(7) 0.6464(7) 0.0493(19) Uani 0.447(9) 1 d PD F 2
F5A F 0.9837(9) 0.4573(7) 0.5706(5) 0.0493(19) Uani 0.447(9) 1 d PD F 2
F6A F 1.0656(7) 0.5400(6) 0.7095(5) 0.0493(19) Uani 0.447(9) 1 d PD F 2
F7A F 1.0330(10) 0.3667(7) 0.6598(7) 0.0493(19) Uani 0.447(9) 1 d PD F 2
F8A F 0.8573(7) 0.4084(7) 0.6457(6) 0.0493(19) Uani 0.447(9) 1 d PD F 2
B2B B 0.9790(13) 0.4255(10) 0.6468(10) 0.065(4) Uani 0.269(11) 1 d PD G 3
F5B F 0.9001(16) 0.4307(13) 0.6912(11) 0.065(4) Uani 0.269(11) 1 d PD G 3
F6B F 1.0662(13) 0.5277(9) 0.6565(12) 0.065(4) Uani 0.269(11) 1 d PD G 3
F7B F 1.0503(19) 0.3679(14) 0.6745(14) 0.065(4) Uani 0.269(11) 1 d PD G 3
F8B F 0.8982(17) 0.3706(12) 0.5628(9) 0.065(4) Uani 0.269(11) 1 d PD G 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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
Cl1 Zn1 S3 105.59(5) . . ?
Cl1 Zn1 S5 103.51(6) . . ?
S3 Zn1 S5 108.83(5) . . ?
Cl1 Zn1 S1 101.49(5) . . ?
S3 Zn1 S1 113.67(5) . . ?
S5 Zn1 S1 121.68(5) . . ?
Cl2 Zn2 S4 107.80(5) . . ?
Cl2 Zn2 S2 107.48(5) . . ?
S4 Zn2 S2 108.21(5) . . ?
Cl2 Zn2 S6 107.43(6) . . ?
S4 Zn2 S6 115.33(5) . . ?
S2 Zn2 S6 110.30(5) . . ?
N1 Ni1 N2 83.11(19) . . ?
N1 Ni1 S2 174.21(14) . . ?
N2 Ni1 S2 91.12(14) . . ?
N1 Ni1 S1 90.31(14) . . ?
N2 Ni1 S1 169.31(14) . . ?
S2 Ni1 S1 95.47(6) . . ?
N3 Ni2 N4 82.48(19) . . ?
N3 Ni2 S3 90.86(14) . . ?
N4 Ni2 S3 167.24(14) . . ?
N3 Ni2 S4 173.93(14) . . ?
N4 Ni2 S4 91.71(14) . . ?
S3 Ni2 S4 95.18(5) . . ?
N6 Ni3 N5 83.3(2) . . ?
N6 Ni3 S5 166.15(16) . . ?
N5 Ni3 S5 90.45(18) . . ?
N6 Ni3 S6 92.18(17) . . ?
N5 Ni3 S6 172.82(16) . . ?
S5 Ni3 S6 95.11(6) . . ?
C1 S1 Ni1 97.95(19) . . ?
C1 S1 Zn1 102.22(19) . . ?
Ni1 S1 Zn1 120.09(6) . . ?
C9 S2 Ni1 97.19(18) . . ?
C9 S2 Zn2 101.5(2) . . ?
Ni1 S2 Zn2 98.39(6) . . ?
C10 S3 Ni2 98.13(18) . . ?
C10 S3 Zn1 99.74(19) . . ?
Ni2 S3 Zn1 113.13(6) . . ?
C18 S4 Ni2 96.19(19) . . ?
C18 S4 Zn2 100.07(18) . . ?
Ni2 S4 Zn2 100.80(5) . . ?
C19 S5 Ni3 98.7(2) . . ?
C19 S5 Zn1 101.8(2) . . ?
Ni3 S5 Zn1 120.77(6) . . ?
C27 S6 Ni3 95.8(2) . . ?
C27 S6 Zn2 103.3(2) . . ?
Ni3 S6 Zn2 94.54(5) . . ?
C3 N1 C5 111.3(4) . . ?
C3 N1 C2 110.3(4) . . ?
C5 N1 C2 110.5(4) . . ?
C3 N1 Ni1 106.0(3) . . ?
C5 N1 Ni1 107.3(3) . . ?
C2 N1 Ni1 111.3(3) . . ?
C8 N2 C4 111.1(5) . . ?
C8 N2 C7 109.5(4) . . ?
C4 N2 C7 110.8(4) . . ?
C8 N2 Ni1 113.7(3) . . ?
C4 N2 Ni1 106.9(3) . . ?
C7 N2 Ni1 104.7(3) . . ?
C14 N3 C12 111.1(4) . . ?
C14 N3 C11 109.2(4) . . ?
C12 N3 C11 111.2(4) . . ?
C14 N3 Ni2 107.8(4) . . ?
C12 N3 Ni2 106.7(3) . . ?
C11 N3 Ni2 110.7(3) . . ?
C13 N4 C17 110.5(4) . . ?
C13 N4 C16 110.6(4) . . ?
C17 N4 C16 109.2(4) . . ?
C13 N4 Ni2 108.0(3) . . ?
C17 N4 Ni2 113.1(3) . . ?
C16 N4 Ni2 105.3(3) . . ?
C23 N5 C21 110.7(5) . . ?
C23 N5 C20 110.2(5) . . ?
C21 N5 C20 110.8(5) . . ?
C23 N5 Ni3 109.5(4) . . ?
C21 N5 Ni3 105.6(4) . . ?
C20 N5 Ni3 109.9(4) . . ?
C26 N6 C25 112.5(5) . . ?
C26 N6 C22 110.2(5) . . ?
C25 N6 C22 109.4(5) . . ?
C26 N6 Ni3 114.2(4) . . ?
C25 N6 Ni3 103.4(4) . . ?
C22 N6 Ni3 106.7(4) . . ?
C2 C1 S1 108.4(4) . . ?
C1 C2 N1 109.3(4) . . ?
N1 C3 C4 110.0(4) . . ?
N2 C4 C3 109.7(4) . . ?
N1 C5 C6 112.0(4) . . ?
C7 C6 C5 114.5(4) . . ?
N2 C7 C6 112.6(5) . . ?
N2 C8 C9 110.3(5) . . ?
C8 C9 S2 108.4(4) . . ?
C11 C10 S3 108.9(4) . . ?
C10 C11 N3 109.9(5) . . ?
N3 C12 C13 109.2(4) . . ?
N4 C13 C12 109.3(4) . . ?
N3 C14 C15 111.5(5) . . ?
C14 C15 C16 114.5(5) . . ?
N4 C16 C15 112.0(5) . . ?
N4 C17 C18 110.1(4) . . ?
C17 C18 S4 107.9(3) . . ?
C20 C19 S5 109.0(4) . . ?
C19 C20 N5 110.5(5) . . ?
N5 C21 C22 111.8(5) . . ?
C21 C22 N6 107.9(5) . . ?
N5 C23 C24 111.7(6) . . ?
C23 C24 C25 116.2(6) . . ?
N6 C25 C24 113.3(5) . . ?
N6 C26 C27 110.3(6) . . ?
C26 C27 S6 109.0(4) . . ?
F1 B1 F2 109.4(7) . . ?
F1 B1 F3 110.5(7) . . ?
F2 B1 F3 109.0(6) . . ?
F1 B1 F4 107.3(6) . . ?
F2 B1 F4 111.9(8) . . ?
F3 B1 F4 108.7(7) . . ?
F1A B1A F2A 109.5(8) . . ?
F1A B1A F3A 110.4(9) . . ?
F2A B1A F3A 108.5(7) . . ?
F1A B1A F4A 108.1(7) . . ?
F2A B1A F4A 111.3(9) . . ?
F3A B1A F4A 109.0(8) . . ?
F5 B2 F6 109.9(8) . . ?
F5 B2 F7 110.8(9) . . ?
F6 B2 F7 108.5(7) . . ?
F5 B2 F8 107.8(7) . . ?
F6 B2 F8 111.2(9) . . ?
F7 B2 F8 108.6(7) . . ?
F5A B2A F6A 110.1(7) . . ?
F5A B2A F7A 109.6(8) . . ?
F6A B2A F7A 109.2(7) . . ?
F5A B2A F8A 108.4(7) . . ?
F6A B2A F8A 110.3(8) . . ?
F7A B2A F8A 109.2(7) . . ?
F5B B2B F6B 110.2(8) . . ?
F5B B2B F7B 110.6(9) . . ?
F6B B2B F7B 108.6(7) . . ?
F5B B2B F8B 107.6(7) . . ?
F6B B2B F8B 111.4(9) . . ?
F7B B2B F8B 108.5(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
Zn1 Cl1 2.2819(14) . ?
Zn1 S3 2.3258(14) . ?
Zn1 S5 2.3274(16) . ?
Zn1 S1 2.3377(15) . ?
Zn2 Cl2 2.2454(14) . ?
Zn2 S4 2.3784(14) . ?
Zn2 S2 2.3802(15) . ?
Zn2 S6 2.3875(15) . ?
Ni1 N1 1.917(4) . ?
Ni1 N2 1.920(4) . ?
Ni1 S2 2.1664(14) . ?
Ni1 S1 2.1697(14) . ?
Ni2 N3 1.915(5) . ?
Ni2 N4 1.917(4) . ?
Ni2 S3 2.1729(14) . ?
Ni2 S4 2.1798(15) . ?
Ni3 N6 1.916(5) . ?
Ni3 N5 1.918(5) . ?
Ni3 S5 2.1549(16) . ?
Ni3 S6 2.1674(15) . ?
S1 C1 1.829(5) . ?
S2 C9 1.835(6) . ?
S3 C10 1.829(6) . ?
S4 C18 1.842(5) . ?
S5 C19 1.826(6) . ?
S6 C27 1.837(6) . ?
N1 C3 1.493(7) . ?
N1 C5 1.494(7) . ?
N1 C2 1.495(7) . ?
N2 C8 1.487(7) . ?
N2 C4 1.494(7) . ?
N2 C7 1.507(7) . ?
N3 C14 1.503(7) . ?
N3 C12 1.503(7) . ?
N3 C11 1.508(7) . ?
N4 C13 1.491(7) . ?
N4 C17 1.492(7) . ?
N4 C16 1.501(7) . ?
N5 C23 1.476(8) . ?
N5 C21 1.489(8) . ?
N5 C20 1.501(9) . ?
N6 C26 1.472(9) . ?
N6 C25 1.507(8) . ?
N6 C22 1.556(8) . ?
C1 C2 1.491(8) . ?
C3 C4 1.530(8) . ?
C5 C6 1.525(8) . ?
C6 C7 1.517(8) . ?
C8 C9 1.508(9) . ?
C10 C11 1.500(8) . ?
C12 C13 1.537(8) . ?
C14 C15 1.524(8) . ?
C15 C16 1.531(8) . ?
C17 C18 1.518(8) . ?
C19 C20 1.480(9) . ?
C21 C22 1.513(10) . ?
C23 C24 1.483(10) . ?
C24 C25 1.506(10) . ?
C26 C27 1.530(10) . ?
O1 C28 1.835(15) . ?
O1A C28A 1.790(18) . ?
O2 C29 1.807(16) . ?
O3 C30 1.83(2) . ?
O3A C30A 1.86(2) . ?
B1 F1 1.371(10) . ?
B1 F2 1.386(8) . ?
B1 F3 1.403(8) . ?
B1 F4 1.406(9) . ?
B1A F1A 1.368(10) . ?
B1A F2A 1.388(9) . ?
B1A F3A 1.405(8) . ?
B1A F4A 1.407(9) . ?
B2 F5 1.369(10) . ?
B2 F6 1.387(9) . ?
B2 F7 1.405(8) . ?
B2 F8 1.407(9) . ?
B2A F5A 1.370(10) . ?
B2A F6A 1.387(9) . ?
B2A F7A 1.404(8) . ?
B2A F8A 1.406(9) . ?
B2B F5B 1.369(10) . ?
B2B F6B 1.386(9) . ?
B2B F7B 1.405(8) . ?
B2B F8B 1.407(9) . ?
