#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:17:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179103 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/65/4306556.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_4306556
loop_
_publ_author_name
'Maurice van Gastel'
'Jennifer L. Shaw'
'Alexander J. Blake'
'Marco Flores'
'Martin Schröder'
'Jonathan McMaster'
'Wolfgang Lubitz'
_publ_section_title
;
Electronic Structure of a Binuclear Nickel Complex of Relevance to [NiFe]
Hydrogenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11688
_journal_page_last               11697
_journal_paper_doi               10.1021/ic801383x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C48 H52 Cl4 N8 Ni4 O8 S4, 12(Cl O4), 15(H2 O)'
_chemical_formula_sum            'C48 H82 Cl16 N8 Ni4 O71 S4'
_chemical_formula_weight         2837.5
_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           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.431(2)
_cell_angle_beta                 111.058(2)
_cell_angle_gamma                90.606(2)
_cell_formula_units_Z            1
_cell_length_a                   13.239(2)
_cell_length_b                   13.607(2)
_cell_length_c                   14.751(2)
_cell_measurement_reflns_used    2748
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.2
_cell_volume                     2479.5(6)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    ' ?'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15639
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       column
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.38
_refine_diff_density_min         -0.72
_refine_diff_density_rms         0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         10919
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.116
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.070P)²+4.46P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.136
_refine_ls_wR_factor_ref         0.164
_reflns_number_gt                6411
_reflns_number_total             10919
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic801383x_si_002.cif
_cod_data_source_block           ni23ns
_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               4306556
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
Ni1 Ni 0.43151(6) 0.19197(5) 0.43321(5) 0.01924(17) Uani 1 1 d U . .
Ni2 Ni 0.50982(6) 0.12380(5) 0.66038(5) 0.01921(17) Uani 1 1 d U . .
Cl1 Cl 0.44588(11) 0.04603(10) 0.34578(10) 0.0233(3) Uani 1 1 d U . .
S1 S 0.36721(11) 0.09686(10) 0.52355(10) 0.0194(3) Uani 1 1 d U . .
S2 S 0.58716(11) 0.15168(10) 0.55063(10) 0.0196(3) Uani 1 1 d U . .
N3 N 0.2841(4) 0.2149(3) 0.3425(3) 0.0213(10) Uani 1 1 d U . .
N7 N 0.5087(4) 0.2730(3) 0.3690(3) 0.0207(10) Uani 1 1 d U . .
N13 N 0.6446(4) 0.1546(3) 0.7672(3) 0.0199(9) Uani 1 1 d U . .
N17 N 0.4229(4) 0.0981(3) 0.7398(3) 0.0217(10) Uani 1 1 d U . .
C1 C 0.2649(4) 0.1673(4) 0.5394(4) 0.0212(11) Uani 1 1 d U . .
C2 C 0.1890(4) 0.2140(4) 0.4598(4) 0.0225(12) Uani 1 1 d U . .
C3 C 0.1985(4) 0.2202(4) 0.3630(4) 0.0227(12) Uani 1 1 d U . .
H3A H 0.1329 0.2292 0.3096 0.027 Uiso 1 1 calc R . .
C4 C 0.2708(5) 0.2255(4) 0.2389(4) 0.0268(13) Uani 1 1 d U . .
H4A H 0.1947 0.2417 0.2007 0.032 Uiso 1 1 calc R . .
H4B H 0.2872 0.1623 0.2139 0.032 Uiso 1 1 calc R . .
C5 C 0.3448(5) 0.3053(5) 0.2260(4) 0.0294(13) Uani 1 1 d U . .
H5A H 0.3371 0.3651 0.2615 0.035 Uiso 1 1 calc R . .
H5B H 0.3214 0.3215 0.1563 0.035 Uiso 1 1 calc R . .
C6 C 0.4634(4) 0.2773(4) 0.2620(4) 0.0251(12) Uani 1 1 d U . .
H6A H 0.4707 0.2124 0.2343 0.030 Uiso 1 1 calc R . .
H6B H 0.5048 0.3262 0.2395 0.030 Uiso 1 1 calc R . .
C8 C 0.5951(5) 0.3229(4) 0.4120(4) 0.0249(12) Uani 1 1 d U . .
H8A H 0.6231 0.3586 0.3709 0.030 Uiso 1 1 calc R . .
C9 C 0.6570(4) 0.3325(4) 0.5164(4) 0.0235(12) Uani 1 1 d U . .
C10 C 0.6529(4) 0.2648(4) 0.5870(4) 0.0209(11) Uani 1 1 d U . .
C11 C 0.7123(4) 0.2835(4) 0.6863(4) 0.0225(12) Uani 1 1 d U . .
C12 C 0.7141(5) 0.2191(4) 0.7658(4) 0.0239(12) Uani 1 1 d U . .
H12A H 0.7754 0.2264 0.8240 0.029 Uiso 1 1 calc R . .
C14 C 0.6686(5) 0.1005(4) 0.8599(4) 0.0258(13) Uani 1 1 d U . .
H14A H 0.7350 0.1285 0.9095 0.031 Uiso 1 1 calc R . .
H14B H 0.6823 0.0307 0.8494 0.031 Uiso 1 1 calc R . .
C15 C 0.5762(5) 0.1065(4) 0.8965(4) 0.0273(13) Uani 1 1 d U . .
H15A H 0.5564 0.1763 0.8983 0.033 Uiso 1 1 calc R . .
H15B H 0.6005 0.0818 0.9638 0.033 Uiso 1 1 calc R . .
C16 C 0.4764(5) 0.0481(4) 0.8344(4) 0.0286(13) Uani 1 1 d U . .
H16A H 0.4975 -0.0190 0.8226 0.034 Uiso 1 1 calc R . .
H16B H 0.4250 0.0423 0.8692 0.034 Uiso 1 1 calc R . .
C18 C 0.3216(5) 0.1192(4) 0.7173(4) 0.0249(12) Uani 1 1 d U . .
H18A H 0.2902 0.1024 0.7639 0.030 Uiso 1 1 calc R . .
C19 C 0.2490(4) 0.1659(4) 0.6280(4) 0.0222(12) Uani 1 1 d U . .
C20 C 0.1571(4) 0.2090(4) 0.6354(4) 0.0261(13) Uani 1 1 d U . .
H20A H 0.1458 0.2056 0.6954 0.031 Uiso 1 1 calc R . .
C21 C 0.0820(5) 0.2567(4) 0.5584(5) 0.0290(13) Uani 1 1 d U . .
C22 C 0.0979(4) 0.2560(4) 0.4696(4) 0.0261(12) Uani 1 1 d U . .
H22A H 0.0453 0.2849 0.4146 0.031 Uiso 1 1 calc R . .
C23 C -0.0148(5) 0.3046(5) 0.5689(5) 0.0355(15) Uani 1 1 d U . .
H23A H -0.0596 0.2548 0.5848 0.053 Uiso 1 1 calc R . .
H23B H -0.0573 0.3361 0.5077 0.053 Uiso 1 1 calc R . .
H23C H 0.0093 0.3543 0.6210 0.053 Uiso 1 1 calc R . .
C24 C 0.7762(5) 0.3688(4) 0.7123(4) 0.0258(12) Uani 1 1 d U . .
H24A H 0.8166 0.3815 0.7791 0.031 Uiso 1 1 calc R . .
C25 C 0.7829(4) 0.4359(4) 0.6438(4) 0.0271(13) Uani 1 1 d U . .
C26 C 0.7236(4) 0.4151(4) 0.5467(4) 0.0273(13) Uani 1 1 d U . .
H26A H 0.7289 0.4592 0.4989 0.033 Uiso 1 1 calc R . .
C27 C 0.8516(6) 0.5275(5) 0.6733(5) 0.0433(17) Uani 1 1 d U . .
H27A H 0.9223 0.5158 0.6683 0.065 Uiso 1 1 calc R . .
H27B H 0.8615 0.5450 0.7405 0.065 Uiso 1 1 calc R . .
H27C H 0.8159 0.5813 0.6304 0.065 Uiso 1 1 calc R . .
Cl2 Cl 0.43079(11) 0.36314(10) 0.60335(10) 0.0233(3) Uani 1 1 d U . .
O1 O 0.4133(3) 0.3289(3) 0.5038(3) 0.0223(8) Uani 1 1 d U . .
O2 O 0.4730(3) 0.2810(3) 0.6691(3) 0.0251(9) Uani 1 1 d U . .
O3 O 0.5069(3) 0.4414(3) 0.6283(3) 0.0344(10) Uani 1 1 d U . .
O4 O 0.3295(3) 0.3919(3) 0.6080(3) 0.0313(10) Uani 1 1 d U . .
Cl3 Cl 1.33325(13) 0.54536(11) 0.07187(12) 0.0356(4) Uani 1 1 d U . .
O5 O 1.3518(4) 0.6458(3) 0.1017(4) 0.0617(15) Uani 1 1 d U . .
O6 O 1.3136(4) 0.5364(5) -0.0305(4) 0.0649(16) Uani 1 1 d U . .
O7 O 1.2443(4) 0.5063(4) 0.0925(4) 0.0497(13) Uani 1 1 d U . .
O8 O 1.4307(4) 0.4899(3) 0.1239(3) 0.0445(12) Uani 1 1 d U . .
Cl4 Cl 0.81038(13) 0.47536(12) 0.28323(12) 0.0348(4) Uani 1 1 d U . .
O9 O 0.7034(4) 0.4304(3) 0.2522(3) 0.0415(11) Uani 1 1 d U . .
O10 O 0.7984(4) 0.5759(3) 0.2468(3) 0.0387(11) Uani 1 1 d U . .
O11 O 0.8758(4) 0.4224(3) 0.2394(3) 0.0432(12) Uani 1 1 d U . .
O12 O 0.8604(4) 0.4764(4) 0.3861(3) 0.0516(13) Uani 1 1 d U . .
Cl5 Cl 0.27543(15) 0.14384(13) 0.97366(12) 0.0427(4) Uani 1 1 d U . .
O13 O 0.3823(4) 0.1607(4) 1.0433(4) 0.0561(14) Uani 1 1 d U . .
O14 O 0.2691(5) 0.0506(4) 0.9281(4) 0.0579(14) Uani 1 1 d U . .
O15 O 0.1957(5) 0.1496(5) 1.0194(4) 0.0711(17) Uani 1 1 d U . .
O16 O 0.2549(4) 0.2180(4) 0.9003(4) 0.0605(15) Uani 1 1 d U . .
Cl6 Cl 0.23092(14) -0.13912(12) 0.64738(14) 0.0430(4) Uani 1 1 d U . .
O17 O 0.2347(6) -0.1154(5) 0.5554(5) 0.083(2) Uani 1 1 d U . .
O18 O 0.1642(5) -0.0715(5) 0.6731(5) 0.083(2) Uani 1 1 d U . .
O19 O 0.3363(5) -0.1293(6) 0.7173(6) 0.096(2) Uani 1 1 d U . .
O20 O 0.1966(6) -0.2350(4) 0.6502(5) 0.087(2) Uani 1 1 d U . .
Cl7 Cl 0.97390(13) 0.27436(13) 0.04364(12) 0.0393(4) Uani 1 1 d U . .
O21 O 0.8785(5) 0.3205(5) 0.0453(5) 0.079(2) Uani 1 1 d U . .
O22 O 1.0034(4) 0.1975(4) 0.1153(4) 0.0585(15) Uani 1 1 d U . .
O23 O 0.9506(4) 0.2301(4) -0.0497(4) 0.0639(15) Uani 1 1 d U . .
O24 O 1.0615(4) 0.3424(4) 0.0633(4) 0.0548(14) Uani 1 1 d U . .
Cl8 Cl 0.08025(15) -0.03674(14) 0.24600(16) 0.0565(5) Uani 1 1 d DU . .
O25 O 0.0417(5) 0.0420(4) 0.2885(5) 0.094(2) Uani 1 1 d DU A .
O26 O 0.1676(9) 0.0038(7) 0.2165(11) 0.072(4) Uani 0.56(2) 1 d PDU A 1
O27 O 0.1119(13) -0.1187(7) 0.3019(10) 0.090(5) Uani 0.56(2) 1 d PDU A 1
O28 O -0.0089(8) -0.0610(12) 0.1524(9) 0.129(7) Uani 0.56(2) 1 d PDU A 1
O26' O 0.1175(13) -0.0046(9) 0.1722(10) 0.081(6) Uani 0.44(2) 1 d PDU A 2
O27' O 0.1701(14) -0.0821(14) 0.3237(8) 0.123(9) Uani 0.44(2) 1 d PDU A 2
O28' O -0.0043(13) -0.1109(11) 0.2094(15) 0.156(11) Uani 0.44(2) 1 d PDU A 2
O29 O 0.5982(4) 0.6358(4) 0.1616(3) 0.0468(12) Uani 1 1 d . . .
O30 O 0.6974(4) 0.2705(4) 0.1238(4) 0.0505(13) Uani 1 1 d . . .
O31 O 0.0610(4) 0.3064(4) 0.8452(4) 0.0637(16) Uani 1 1 d . . .
O32 O 0.8251(4) 0.1405(4) 0.1464(4) 0.0620(15) Uani 1 1 d . . .
O33 O 0.9272(4) 0.5289(4) 0.0981(4) 0.0634(16) Uani 1 1 d . . .
O34 O 0.0608(6) -0.0026(6) 0.4660(6) 0.115(3) Uani 1 1 d . . .
O35 O 0.5366(4) 0.6613(4) -0.0117(3) 0.0480(13) Uani 1 1 d . . .
O36 O -0.0479(11) -0.0014(8) 0.0021(9) 0.077(4) Uani 0.50 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 '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
N3 Ni1 N7 97.83(19) . . ?
N3 Ni1 O1 85.58(16) . . ?
N7 Ni1 O1 85.39(17) . . ?
N3 Ni1 S1 90.52(14) . . ?
N7 Ni1 S1 171.60(14) . . ?
O1 Ni1 S1 94.46(11) . . ?
N3 Ni1 S2 170.71(14) . . ?
N7 Ni1 S2 91.44(13) . . ?
O1 Ni1 S2 94.67(11) . . ?
S1 Ni1 S2 80.20(5) . . ?
N3 Ni1 Cl1 91.67(14) . . ?
N7 Ni1 Cl1 92.67(14) . . ?
O1 Ni1 Cl1 176.38(10) . . ?
S1 Ni1 Cl1 87.91(5) . . ?
S2 Ni1 Cl1 88.42(5) . . ?
N17 Ni2 N13 96.68(19) . . ?
N17 Ni2 O2 86.95(16) . . ?
N13 Ni2 O2 85.20(16) . . ?
N17 Ni2 S2 171.69(14) . . ?
N13 Ni2 S2 91.54(14) . . ?
O2 Ni2 S2 92.57(11) . . ?
N17 Ni2 S1 91.55(14) . . ?
N13 Ni2 S1 171.61(14) . . ?
O2 Ni2 S1 93.67(10) . . ?
S2 Ni2 S1 80.20(5) . . ?
N17 Ni2 Cl1 93.25(13) . 2_656 ?
N13 Ni2 Cl1 93.33(13) . 2_656 ?
O2 Ni2 Cl1 178.53(11) . 2_656 ?
S2 Ni2 Cl1 87.44(5) . 2_656 ?
S1 Ni2 Cl1 87.79(5) . 2_656 ?
Ni2 Cl1 Ni1 151.83(7) 2_656 . ?
C1 S1 Ni1 103.69(19) . . ?
C1 S1 Ni2 103.88(19) . . ?
Ni1 S1 Ni2 94.20(6) . . ?
C10 S2 Ni2 103.52(19) . . ?
C10 S2 Ni1 103.22(18) . . ?
Ni2 S2 Ni1 94.06(6) . . ?
N3 C3 C2 127.9(5) . . ?
N3 C3 H3A 116.0 . . ?
C2 C3 H3A 116.0 . . ?
C3 N3 C4 116.8(5) . . ?
C3 N3 Ni1 126.9(4) . . ?
C4 N3 Ni1 116.2(4) . . ?
C8 N7 C6 116.9(5) . . ?
C8 N7 Ni1 125.5(4) . . ?
C6 N7 Ni1 117.7(4) . . ?
C12 N13 C14 116.3(5) . . ?
C12 N13 Ni2 125.5(4) . . ?
C14 N13 Ni2 118.2(3) . . ?
C18 N17 C16 116.7(5) . . ?
C18 N17 Ni2 125.8(4) . . ?
C16 N17 Ni2 117.5(3) . . ?
C19 C1 C2 119.2(5) . . ?
C19 C1 S1 119.9(4) . . ?
C2 C1 S1 120.2(4) . . ?
C22 C2 C1 119.7(5) . . ?
C22 C2 C3 116.8(5) . . ?
C1 C2 C3 123.5(5) . . ?
N3 C4 C5 111.3(5) . . ?
N3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 113.7(5) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N7 C6 C5 111.0(5) . . ?
N7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N7 C8 C9 128.6(5) . . ?
N7 C8 H8A 115.7 . . ?
C9 C8 H8A 115.7 . . ?
C26 C9 C10 118.5(5) . . ?
C26 C9 C8 116.7(5) . . ?
C10 C9 C8 124.8(5) . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 S2 119.7(4) . . ?
C11 C10 S2 119.7(4) . . ?
C24 C11 C10 118.6(5) . . ?
C24 C11 C12 116.4(5) . . ?
C10 C11 C12 125.0(5) . . ?
N13 C12 C11 128.6(5) . . ?
N13 C12 H12A 115.7 . . ?
C11 C12 H12A 115.7 . . ?
N13 C14 C15 111.4(4) . . ?
N13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
N13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 113.3(5) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N17 C16 C15 110.0(5) . . ?
N17 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
N17 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N17 C18 C19 127.9(5) . . ?
N17 C18 H18A 116.0 . . ?
C19 C18 H18A 116.0 . . ?
C20 C19 C1 119.7(5) . . ?
C20 C19 C18 115.3(5) . . ?
C1 C19 C18 125.0(5) . . ?
C21 C20 C19 122.1(5) . . ?
C21 C20 H20A 118.9 . . ?
C19 C20 H20A 118.9 . . ?
C20 C21 C22 117.6(5) . . ?
C20 C21 C23 121.2(5) . . ?
C22 C21 C23 121.2(5) . . ?
C2 C22 C21 121.7(5) . . ?
C2 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C11 122.2(6) . . ?
C25 C24 H24A 118.9 . . ?
C11 C24 H24A 118.9 . . ?
C26 C25 C24 117.6(5) . . ?
C26 C25 C27 121.0(6) . . ?
C24 C25 C27 121.4(6) . . ?
C25 C26 C9 122.8(5) . . ?
C25 C26 H26A 118.6 . . ?
C9 C26 H26A 118.6 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 Cl2 O4 111.8(3) . . ?
O3 Cl2 O2 109.7(2) . . ?
O4 Cl2 O2 109.2(2) . . ?
O3 Cl2 O1 109.3(2) . . ?
O4 Cl2 O1 108.7(2) . . ?
O2 Cl2 O1 108.0(2) . . ?
Cl2 O1 Ni1 137.0(2) . . ?
Cl2 O2 Ni2 138.6(2) . . ?
O7 Cl3 O5 110.4(3) . . ?
O7 Cl3 O6 110.3(3) . . ?
O5 Cl3 O6 110.0(4) . . ?
O7 Cl3 O8 109.7(3) . . ?
O5 Cl3 O8 108.8(3) . . ?
O6 Cl3 O8 107.6(3) . . ?
O12 Cl4 O11 110.6(3) . . ?
O12 Cl4 O9 111.3(3) . . ?
O11 Cl4 O9 109.1(3) . . ?
O12 Cl4 O10 110.0(3) . . ?
O11 Cl4 O10 108.0(3) . . ?
O9 Cl4 O10 107.7(3) . . ?
O14 Cl5 O13 110.1(3) . . ?
O14 Cl5 O16 108.2(3) . . ?
O13 Cl5 O16 107.9(3) . . ?
O14 Cl5 O15 110.1(4) . . ?
O13 Cl5 O15 110.8(3) . . ?
O16 Cl5 O15 109.7(4) . . ?
O20 Cl6 O19 107.6(4) . . ?
O20 Cl6 O17 112.0(4) . . ?
O19 Cl6 O17 108.4(4) . . ?
O20 Cl6 O18 111.2(5) . . ?
O19 Cl6 O18 107.4(5) . . ?
O17 Cl6 O18 110.0(4) . . ?
O24 Cl7 O21 111.8(4) . . ?
O24 Cl7 O23 109.9(3) . . ?
O21 Cl7 O23 108.5(4) . . ?
O24 Cl7 O22 109.5(3) . . ?
O21 Cl7 O22 109.0(3) . . ?
O23 Cl7 O22 108.2(4) . . ?
O27 Cl8 O26' 127.0(7) . . ?
O27 Cl8 O25 115.7(5) . . ?
O26' Cl8 O25 112.5(5) . . ?
O26' Cl8 O28' 111.2(5) . . ?
O25 Cl8 O28' 109.2(5) . . ?
O26' Cl8 O27' 109.1(5) . . ?
O25 Cl8 O27' 107.5(5) . . ?
O28' Cl8 O27' 107.0(5) . . ?
O27 Cl8 O26 112.2(5) . . ?
O25 Cl8 O26 107.1(4) . . ?
O27 Cl8 O28 110.9(5) . . ?
O25 Cl8 O28 105.9(4) . . ?
O27' Cl8 O28 141.5(7) . . ?
O26 Cl8 O28 104.2(5) . . ?
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
Ni1 N3 1.960(4) . ?
Ni1 N7 1.961(4) . ?
Ni1 O1 2.185(4) . ?
Ni1 S1 2.2345(15) . ?
Ni1 S2 2.2405(15) . ?
Ni1 Cl1 2.4060(15) . ?
Ni2 N17 1.946(5) . ?
Ni2 N13 1.949(5) . ?
Ni2 O2 2.211(4) . ?
Ni2 S2 2.2372(15) . ?
Ni2 S1 2.2380(15) . ?
Ni2 Cl1 2.3991(15) 2_656 ?
S1 C1 1.749(5) . ?
S2 C10 1.744(6) . ?
C3 N3 1.275(7) . ?
C3 C2 1.482(8) . ?
C3 H3A 0.9500 . ?
N3 C4 1.483(7) . ?
N7 C8 1.275(7) . ?
N7 C6 1.475(7) . ?
N13 C12 1.270(7) . ?
N13 C14 1.490(7) . ?
N17 C18 1.296(7) . ?
N17 C16 1.492(7) . ?
C1 C19 1.397(8) . ?
C1 C2 1.403(7) . ?
C2 C22 1.393(8) . ?
C4 C5 1.513(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.520(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.465(8) . ?
C8 H8A 0.9500 . ?
C9 C26 1.389(8) . ?
C9 C10 1.410(7) . ?
C10 C11 1.411(8) . ?
C11 C24 1.396(8) . ?
C11 C12 1.463(8) . ?
C12 H12A 0.9500 . ?
C14 C15 1.508(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.521(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 C19 1.476(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.395(7) . ?
C20 C21 1.383(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.399(8) . ?
C21 C23 1.500(8) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.393(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(8) . ?
C25 C27 1.501(8) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Cl2 O3 1.411(4) . ?
Cl2 O4 1.425(4) . ?
Cl2 O2 1.464(4) . ?
Cl2 O1 1.473(4) . ?
Cl3 O7 1.418(5) . ?
Cl3 O5 1.424(5) . ?
Cl3 O6 1.441(5) . ?
Cl3 O8 1.463(5) . ?
Cl4 O12 1.421(5) . ?
Cl4 O11 1.448(5) . ?
Cl4 O9 1.449(5) . ?
Cl4 O10 1.463(4) . ?
Cl5 O14 1.419(5) . ?
Cl5 O13 1.433(5) . ?
Cl5 O16 1.440(5) . ?
Cl5 O15 1.445(6) . ?
Cl6 O20 1.382(6) . ?
Cl6 O19 1.410(6) . ?
Cl6 O17 1.415(6) . ?
Cl6 O18 1.422(6) . ?
Cl7 O24 1.421(5) . ?
Cl7 O21 1.424(5) . ?
Cl7 O23 1.426(6) . ?
Cl7 O22 1.447(5) . ?
Cl8 O27 1.370(6) . ?
Cl8 O26' 1.417(7) . ?
Cl8 O25 1.425(5) . ?
Cl8 O28' 1.448(7) . ?
Cl8 O27' 1.469(7) . ?
Cl8 O26 1.477(6) . ?
Cl8 O28 1.491(7) . ?
O36 O36 1.29(3) 2 ?
