#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:29:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179063 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/25/4302525.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_4302525
loop_
_publ_author_name
'Deguang Huang'
'Liang Deng'
'Jibin Sun'
'R. H. Holm'
_publ_section_title
;
Cleavage of Ni-(μ2-S)-Ni Bridges in Dinuclear Nickel(II) Dithiolate Pincer
Complexes and Related Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6159
_journal_page_last               6166
_journal_paper_doi               10.1021/ic900494u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C21 H9 N3 Ni3 O6 S7, 2(C8 H20 N), C H2 Cl2'
_chemical_formula_sum            'C38 H51 Cl2 N5 Ni3 O6 S7'
_chemical_formula_weight         1145.29
_chemical_name_common            '{[Ni(pdtc)]3S} (Et4N)2 .CH2Cl2'
_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                93.198(2)
_cell_angle_beta                 99.185(2)
_cell_angle_gamma                104.338(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4090(11)
_cell_length_b                   12.3710(11)
_cell_length_c                   17.7857(17)
_cell_measurement_reflns_used    5030
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.18
_cell_volume                     2389.0(4)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'SMART V5.632 (Bruker AXS, 2001)'
_computing_data_reduction
;
SAINT V7.34A (Bruker AXS, 2006), SADABS (Bruker AXS, 2004)              
;
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001b)'
_computing_publication_material  'SHELXTL v6.12 (Bruker AXS, 2001b)'
_computing_structure_refinement  'SHELXTL v6.12 (Bruker AXS, 2001b)'
_computing_structure_solution    'SHELXTL v6.12 (Bruker AXS, 2001b)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans, 0.3 degree'
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16844
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.8940
_exptl_absorpt_correction_T_min  0.8032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.486
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         11686
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0517
_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)+(0.0991P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                8547
_reflns_number_total             11686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900494u_si_001_08.cif
_cod_data_source_block           compound15
_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               4302525
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
Ni3 Ni 0.11854(4) 0.14057(4) 0.15984(3) 0.03395(13) Uani 1 1 d . . .
Ni1 Ni 0.35171(4) 0.26932(4) 0.32375(2) 0.03070(12) Uani 1 1 d . . .
Ni2 Ni 0.07087(4) 0.09277(3) 0.34784(2) 0.02871(12) Uani 1 1 d . . .
S1 S 0.29235(9) 0.37362(8) 0.23821(6) 0.0430(2) Uani 1 1 d . . .
S2 S 0.42434(9) 0.17378(8) 0.41095(6) 0.0407(2) Uani 1 1 d . . .
S3 S 0.12681(9) 0.26830(7) 0.39280(5) 0.0375(2) Uani 1 1 d . . .
S4 S 0.00511(9) -0.08610(7) 0.30663(5) 0.0374(2) Uani 1 1 d . . .
S5 S -0.04697(9) 0.16389(9) 0.19713(6) 0.0428(2) Uani 1 1 d . . .
S6 S 0.27910(10) 0.11918(11) 0.11491(6) 0.0523(3) Uani 1 1 d . . .
S7 S 0.20939(8) 0.11585(7) 0.27349(5) 0.03232(19) Uani 1 1 d . . .
O1 O 0.4030(3) 0.5878(2) 0.24168(17) 0.0557(8) Uani 1 1 d . . .
O2 O 0.6092(3) 0.2674(3) 0.52263(18) 0.0606(9) Uani 1 1 d . . .
O3 O 0.0239(3) 0.3489(2) 0.49745(17) 0.0533(8) Uani 1 1 d . . .
O4 O -0.1758(3) -0.2208(2) 0.35880(17) 0.0522(7) Uani 1 1 d . . .
O5 O -0.2256(3) 0.2108(4) 0.1029(2) 0.0770(11) Uani 1 1 d . . .
O6 O 0.2725(4) 0.0833(4) -0.03285(19) 0.0832(12) Uani 1 1 d . . .
N1 N 0.4763(3) 0.3981(2) 0.37185(16) 0.0317(6) Uani 1 1 d . . .
N2 N -0.0491(3) 0.0692(2) 0.41280(15) 0.0290(6) Uani 1 1 d . . .
N3 N 0.0424(3) 0.1486(3) 0.05759(17) 0.0387(7) Uani 1 1 d . . .
N4 N 0.5376(3) 0.9301(3) 0.21937(18) 0.0392(7) Uani 1 1 d . . .
N5 N -0.0738(3) 0.5140(3) 0.2606(2) 0.0489(8) Uani 1 1 d . . .
C1 C 0.3970(4) 0.5003(3) 0.2718(2) 0.0392(8) Uani 1 1 d . . .
C2 C 0.4859(3) 0.4986(3) 0.3438(2) 0.0356(8) Uani 1 1 d . . .
C3 C 0.5717(4) 0.5949(3) 0.3794(2) 0.0418(9) Uani 1 1 d . . .
H3 H 0.5764 0.6644 0.3582 0.050 Uiso 1 1 calc R . .
C4 C 0.6495(4) 0.5894(3) 0.4454(2) 0.0454(9) Uani 1 1 d . . .
H4 H 0.7096 0.6545 0.4700 0.055 Uiso 1 1 calc R . .
C5 C 0.6390(4) 0.4870(3) 0.4755(2) 0.0439(9) Uani 1 1 d . . .
H5 H 0.6904 0.4816 0.5220 0.053 Uiso 1 1 calc R . .
C6 C 0.5532(3) 0.3933(3) 0.4374(2) 0.0360(8) Uani 1 1 d . . .
C7 C 0.5407(3) 0.2796(3) 0.4654(2) 0.0400(8) Uani 1 1 d . . .
C8 C 0.0257(4) 0.2661(3) 0.4567(2) 0.0380(8) Uani 1 1 d . . .
C9 C -0.0626(3) 0.1557(3) 0.45778(19) 0.0334(7) Uani 1 1 d . . .
C10 C -0.1524(4) 0.1430(3) 0.5026(2) 0.0439(9) Uani 1 1 d . . .
H10 H -0.1604 0.2057 0.5329 0.053 Uiso 1 1 calc R . .
C11 C -0.2308(4) 0.0375(4) 0.5029(2) 0.0469(9) Uani 1 1 d . . .
H11 H -0.2933 0.0266 0.5333 0.056 Uiso 1 1 calc R . .
C12 C -0.2160(4) -0.0516(3) 0.4580(2) 0.0396(8) Uani 1 1 d . . .
H12 H -0.2676 -0.1248 0.4579 0.048 Uiso 1 1 calc R . .
C13 C -0.1262(3) -0.0336(3) 0.41343(19) 0.0326(7) Uani 1 1 d . . .
C14 C -0.1092(3) -0.1265(3) 0.3607(2) 0.0359(8) Uani 1 1 d . . .
C15 C -0.1283(4) 0.1855(4) 0.1101(2) 0.0479(10) Uani 1 1 d . . .
C16 C -0.0679(4) 0.1711(3) 0.0426(2) 0.0458(9) Uani 1 1 d . . .
C17 C -0.1233(5) 0.1767(4) -0.0322(3) 0.0617(13) Uani 1 1 d . . .
H17 H -0.1990 0.1970 -0.0418 0.074 Uiso 1 1 calc R . .
C18 C -0.0691(5) 0.1530(4) -0.0916(3) 0.0637(13) Uani 1 1 d . . .
H18 H -0.1083 0.1533 -0.1429 0.076 Uiso 1 1 calc R . .
C19 C 0.0410(4) 0.1290(4) -0.0769(2) 0.0520(11) Uani 1 1 d . . .
H19 H 0.0798 0.1119 -0.1178 0.062 Uiso 1 1 calc R . .
C20 C 0.0973(4) 0.1295(3) -0.0018(2) 0.0454(9) Uani 1 1 d . . .
C21 C 0.2205(4) 0.1074(4) 0.0176(2) 0.0540(11) Uani 1 1 d . . .
C22 C 0.6597(4) 0.9107(4) 0.2053(3) 0.0542(11) Uani 1 1 d . . .
H22A H 0.6879 0.9574 0.1650 0.065 Uiso 1 1 calc R . .
H22B H 0.7214 0.9368 0.2527 0.065 Uiso 1 1 calc R . .
C23 C 0.6555(5) 0.7900(4) 0.1814(3) 0.0610(12) Uani 1 1 d . . .
H23A H 0.7392 0.7835 0.1805 0.091 Uiso 1 1 calc R . .
H23B H 0.6053 0.7669 0.1303 0.091 Uiso 1 1 calc R . .
H23C H 0.6195 0.7415 0.2181 0.091 Uiso 1 1 calc R . .
C24 C 0.5031(4) 0.8720(4) 0.2885(2) 0.0483(10) Uani 1 1 d . . .
H24A H 0.5023 0.7921 0.2794 0.058 Uiso 1 1 calc R . .
H24B H 0.5685 0.9053 0.3333 0.058 Uiso 1 1 calc R . .
C25 C 0.3818(5) 0.8773(4) 0.3090(3) 0.0658(14) Uani 1 1 d . . .
H25A H 0.3753 0.8493 0.3590 0.099 Uiso 1 1 calc R . .
H25B H 0.3148 0.8310 0.2702 0.099 Uiso 1 1 calc R . .
H25C H 0.3761 0.9552 0.3112 0.099 Uiso 1 1 calc R . .
C26 C 0.4356(4) 0.8839(4) 0.1504(2) 0.0535(11) Uani 1 1 d . . .
H26A H 0.4158 0.8010 0.1465 0.064 Uiso 1 1 calc R . .
H26B H 0.3611 0.9061 0.1596 0.064 Uiso 1 1 calc R . .
C27 C 0.4655(5) 0.9224(6) 0.0745(3) 0.0690(14) Uani 1 1 d . . .
H27A H 0.3948 0.8896 0.0337 0.104 Uiso 1 1 calc R . .
H27B H 0.5371 0.8983 0.0636 0.104 Uiso 1 1 calc R . .
H27C H 0.4838 1.0044 0.0773 0.104 Uiso 1 1 calc R . .
C28 C 0.5533(4) 1.0547(4) 0.2331(3) 0.0542(11) Uani 1 1 d . . .
H28A H 0.5681 1.0885 0.1852 0.065 Uiso 1 1 calc R . .
H28B H 0.4751 1.0671 0.2443 0.065 Uiso 1 1 calc R . .
C29 C 0.6551(5) 1.1159(4) 0.2967(3) 0.0692(14) Uani 1 1 d . . .
H29A H 0.6532 1.1945 0.3038 0.104 Uiso 1 1 calc R . .
H29B H 0.7344 1.1119 0.2838 0.104 Uiso 1 1 calc R . .
H29C H 0.6442 1.0811 0.3442 0.104 Uiso 1 1 calc R . .
C30 C -0.1141(4) 0.4081(3) 0.2980(3) 0.0501(10) Uani 1 1 d . . .
H30A H -0.1702 0.3501 0.2591 0.060 Uiso 1 1 calc R . .
H30B H -0.0410 0.3808 0.3162 0.060 Uiso 1 1 calc R . .
C31 C -0.1780(5) 0.4211(5) 0.3642(3) 0.0720(15) Uani 1 1 d . . .
H31A H -0.1970 0.3502 0.3873 0.108 Uiso 1 1 calc R . .
H31B H -0.2544 0.4419 0.3461 0.108 Uiso 1 1 calc R . .
H31C H -0.1243 0.4800 0.4026 0.108 Uiso 1 1 calc R . .
C32 C 0.0174(4) 0.6062(4) 0.3167(3) 0.0574(12) Uani 1 1 d . . .
H32A H 0.0423 0.6733 0.2893 0.069 Uiso 1 1 calc R . .
H32B H -0.0247 0.6268 0.3577 0.069 Uiso 1 1 calc R . .
C33 C 0.1312(5) 0.5746(4) 0.3528(3) 0.0686(14) Uani 1 1 d . . .
H33A H 0.1887 0.6401 0.3836 0.103 Uiso 1 1 calc R . .
H33B H 0.1703 0.5484 0.3127 0.103 Uiso 1 1 calc R . .
H33C H 0.1088 0.5146 0.3857 0.103 Uiso 1 1 calc R . .
C34 C -0.0159(6) 0.4805(5) 0.1945(3) 0.0703(14) Uani 1 1 d . . .
H34A H 0.0444 0.4389 0.2142 0.084 Uiso 1 1 calc R . .
H34B H -0.0810 0.4286 0.1563 0.084 Uiso 1 1 calc R . .
C35 C 0.0476(9) 0.5758(7) 0.1549(4) 0.132(3) Uani 1 1 d . . .
H35A H 0.0762 0.5461 0.1110 0.198 Uiso 1 1 calc R . .
H35B H 0.1181 0.6236 0.1906 0.198 Uiso 1 1 calc R . .
H35C H -0.0100 0.6199 0.1371 0.198 Uiso 1 1 calc R . .
C36 C -0.1824(5) 0.5606(5) 0.2332(3) 0.0742(16) Uani 1 1 d . . .
H36A H -0.1561 0.6217 0.2010 0.089 Uiso 1 1 calc R . .
H36B H -0.2070 0.5937 0.2783 0.089 Uiso 1 1 calc R . .
C37 C -0.2966(6) 0.4726(6) 0.1865(3) 0.088(2) Uani 1 1 d . . .
H37A H -0.3565 0.5111 0.1630 0.132 Uiso 1 1 calc R . .
H37B H -0.3343 0.4205 0.2208 0.132 Uiso 1 1 calc R . .
H37C H -0.2710 0.4308 0.1465 0.132 Uiso 1 1 calc R . .
C38 C 0.3222(5) 0.4931(3) 0.0625(3) 0.1091(17) Uani 0.65 1 d PDU A 1
H38A H 0.3114 0.5096 0.1157 0.131 Uiso 0.65 1 calc PR A 1
H38B H 0.3819 0.4469 0.0639 0.131 Uiso 0.65 1 calc PR A 1
Cl1 Cl 0.1804(4) 0.4164(3) 0.0081(2) 0.179(2) Uani 0.65 1 d PDU A 1
Cl2 Cl 0.3819(5) 0.6197(4) 0.0251(3) 0.180(3) Uani 0.65 1 d PDU A 1
C38' C 0.3222(5) 0.4931(3) 0.0625(3) 0.1091(17) Uani 0.35 1 d PU B 2
H38C H 0.3919 0.5194 0.1058 0.131 Uiso 0.35 1 calc PR B 2
H38D H 0.2485 0.4597 0.0844 0.131 Uiso 0.35 1 calc PR B 2
Cl1' Cl 0.3527(11) 0.3877(4) 0.0070(5) 0.209(5) Uani 0.35 1 d PDU B 2
Cl2' Cl 0.2973(8) 0.6110(4) 0.0186(4) 0.111(2) Uani 0.35 1 d PDU 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 0.0033 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'
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'
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'
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 Ni3 S5 88.04(10) . . ?
N3 Ni3 S6 88.18(11) . . ?
S5 Ni3 S6 176.21(5) . . ?
N3 Ni3 S7 174.41(10) . . ?
S5 Ni3 S7 95.33(4) . . ?
S6 Ni3 S7 88.46(4) . . ?
N1 Ni1 S1 88.39(9) . . ?
N1 Ni1 S2 87.75(9) . . ?
S1 Ni1 S2 175.80(4) . . ?
N1 Ni1 S7 177.02(9) . . ?
S1 Ni1 S7 94.50(4) . . ?
S2 Ni1 S7 89.38(4) . . ?
N2 Ni2 S3 88.20(9) . . ?
N2 Ni2 S7 178.66(9) . . ?
S3 Ni2 S7 92.92(4) . . ?
N2 Ni2 S4 88.23(9) . . ?
S3 Ni2 S4 176.42(4) . . ?
S7 Ni2 S4 90.65(4) . . ?
C1 S1 Ni1 99.64(13) . . ?
C7 S2 Ni1 100.17(13) . . ?
C8 S3 Ni2 99.63(12) . . ?
C14 S4 Ni2 99.56(12) . . ?
C15 S5 Ni3 99.69(15) . . ?
C21 S6 Ni3 99.24(16) . . ?
Ni3 S7 Ni2 107.18(4) . . ?
Ni3 S7 Ni1 110.26(4) . . ?
Ni2 S7 Ni1 105.73(4) . . ?
C2 N1 C6 118.0(3) . . ?
C2 N1 Ni1 120.7(2) . . ?
C6 N1 Ni1 121.2(2) . . ?
C9 N2 C13 118.0(3) . . ?
C9 N2 Ni2 120.8(2) . . ?
C13 N2 Ni2 121.2(2) . . ?
C16 N3 C20 118.4(4) . . ?
C16 N3 Ni3 121.2(3) . . ?
C20 N3 Ni3 120.5(3) . . ?
C28 N4 C24 110.8(3) . . ?
C28 N4 C26 108.4(3) . . ?
C24 N4 C26 109.2(3) . . ?
C28 N4 C22 108.4(3) . . ?
C24 N4 C22 108.7(3) . . ?
C26 N4 C22 111.4(3) . . ?
C30 N5 C36 110.7(4) . . ?
C30 N5 C34 105.2(3) . . ?
C36 N5 C34 111.9(4) . . ?
C30 N5 C32 111.7(3) . . ?
C36 N5 C32 106.1(3) . . ?
C34 N5 C32 111.4(4) . . ?
O1 C1 C2 119.8(3) . . ?
O1 C1 S1 125.1(3) . . ?
C2 C1 S1 115.1(3) . . ?
N1 C2 C3 122.2(3) . . ?
N1 C2 C1 116.2(3) . . ?
C3 C2 C1 121.7(3) . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
N1 C6 C5 122.0(3) . . ?
N1 C6 C7 116.0(3) . . ?
C5 C6 C7 121.9(3) . . ?
O2 C7 C6 120.1(3) . . ?
O2 C7 S2 125.2(3) . . ?
C6 C7 S2 114.7(3) . . ?
O3 C8 C9 121.2(4) . . ?
O3 C8 S3 123.7(3) . . ?
C9 C8 S3 115.1(3) . . ?
N2 C9 C10 122.5(3) . . ?
N2 C9 C8 116.2(3) . . ?
C10 C9 C8 121.3(3) . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N2 C13 C12 122.1(3) . . ?
N2 C13 C14 115.8(3) . . ?
C12 C13 C14 122.1(3) . . ?
O4 C14 C13 118.8(3) . . ?
O4 C14 S4 125.9(3) . . ?
C13 C14 S4 115.2(3) . . ?
O5 C15 C16 121.4(4) . . ?
O5 C15 S5 124.2(4) . . ?
C16 C15 S5 114.4(3) . . ?
N3 C16 C17 121.0(4) . . ?
N3 C16 C15 116.4(3) . . ?
C17 C16 C15 122.7(4) . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
N3 C20 C19 121.7(4) . . ?
N3 C20 C21 116.5(4) . . ?
C19 C20 C21 121.8(4) . . ?
O6 C21 C20 120.2(4) . . ?
O6 C21 S6 124.8(4) . . ?
C20 C21 S6 114.9(3) . . ?
C23 C22 N4 115.0(4) . . ?
C23 C22 H22A 108.5 . . ?
N4 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
N4 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N4 116.3(4) . . ?
C25 C24 H24A 108.2 . . ?
N4 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
N4 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N4 115.0(4) . . ?
C27 C26 H26A 108.5 . . ?
N4 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
N4 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N4 115.9(4) . . ?
C29 C28 H28A 108.3 . . ?
N4 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
N4 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N5 114.3(4) . . ?
C31 C30 H30A 108.7 . . ?
N5 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
N5 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N5 114.4(4) . . ?
C33 C32 H32A 108.7 . . ?
N5 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
N5 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N5 115.2(5) . . ?
C35 C34 H34A 108.5 . . ?
N5 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
N5 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 C37 114.4(4) . . ?
N5 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
N5 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cl2 C38 Cl1 112.4(3) . . ?
Cl2 C38 H38A 109.1 . . ?
Cl1 C38 H38A 109.1 . . ?
Cl2 C38 H38B 109.1 . . ?
Cl1 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
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
Ni3 N3 1.906(3) . ?
Ni3 S5 2.1765(11) . ?
Ni3 S6 2.1790(12) . ?
Ni3 S7 2.1934(10) . ?
Ni1 N1 1.905(3) . ?
Ni1 S1 2.1820(10) . ?
Ni1 S2 2.1837(10) . ?
Ni1 S7 2.2046(9) . ?
Ni2 N2 1.908(3) . ?
Ni2 S3 2.1723(9) . ?
Ni2 S7 2.1940(10) . ?
Ni2 S4 2.1949(9) . ?
S1 C1 1.726(4) . ?
S2 C7 1.732(4) . ?
S3 C8 1.741(4) . ?
S4 C14 1.734(4) . ?
S5 C15 1.744(4) . ?
S6 C21 1.737(5) . ?
O1 C1 1.225(4) . ?
O2 C7 1.221(5) . ?
O3 C8 1.228(4) . ?
O4 C14 1.220(4) . ?
O5 C15 1.216(5) . ?
O6 C21 1.215(5) . ?
N1 C2 1.350(5) . ?
N1 C6 1.357(4) . ?
N2 C9 1.353(4) . ?
N2 C13 1.357(4) . ?
N3 C16 1.344(5) . ?
N3 C20 1.349(5) . ?
N4 C28 1.508(5) . ?
N4 C24 1.516(5) . ?
N4 C26 1.523(5) . ?
N4 C22 1.526(5) . ?
N5 C30 1.506(6) . ?
N5 C36 1.516(6) . ?
N5 C34 1.523(6) . ?
N5 C32 1.526(5) . ?
C1 C2 1.507(5) . ?
C2 C3 1.385(5) . ?
C3 C4 1.370(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.499(5) . ?
C8 C9 1.486(5) . ?
C9 C10 1.381(5) . ?
C10 C11 1.389(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.512(5) . ?
C15 C16 1.499(6) . ?
C16 C17 1.392(6) . ?
C17 C18 1.359(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.351(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.489(7) . ?
C22 C23 1.517(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.503(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.518(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.501(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.502(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.505(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.498(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.557(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 Cl2 1.757(4) . ?
C38 Cl1 1.758(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
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
N1 Ni1 S1 C1 -0.09(17) . . . . ?
S2 Ni1 S1 C1 -23.4(7) . . . . ?
S7 Ni1 S1 C1 179.20(15) . . . . ?
N1 Ni1 S2 C7 1.86(16) . . . . ?
S1 Ni1 S2 C7 25.2(7) . . . . ?
S7 Ni1 S2 C7 -177.34(14) . . . . ?
N2 Ni2 S3 C8 0.42(15) . . . . ?
S7 Ni2 S3 C8 -178.84(13) . . . . ?
S4 Ni2 S3 C8 4.8(7) . . . . ?
N2 Ni2 S4 C14 -0.18(15) . . . . ?
S3 Ni2 S4 C14 -4.5(7) . . . . ?
S7 Ni2 S4 C14 179.07(13) . . . . ?
N3 Ni3 S5 C15 -4.76(17) . . . . ?
S6 Ni3 S5 C15 1.8(8) . . . . ?
S7 Ni3 S5 C15 179.71(15) . . . . ?
N3 Ni3 S6 C21 -6.74(19) . . . . ?
S5 Ni3 S6 C21 -13.3(8) . . . . ?
S7 Ni3 S6 C21 168.78(17) . . . . ?
N3 Ni3 S7 Ni2 -115.0(10) . . . . ?
S5 Ni3 S7 Ni2 11.91(5) . . . . ?
S6 Ni3 S7 Ni2 -168.22(5) . . . . ?
N3 Ni3 S7 Ni1 130.3(10) . . . . ?
S5 Ni3 S7 Ni1 -102.71(5) . . . . ?
S6 Ni3 S7 Ni1 77.15(5) . . . . ?
N2 Ni2 S7 Ni3 118(4) . . . . ?
S3 Ni2 S7 Ni3 -95.85(4) . . . . ?
S4 Ni2 S7 Ni3 83.92(4) . . . . ?
N2 Ni2 S7 Ni1 -125(4) . . . . ?
S3 Ni2 S7 Ni1 21.77(5) . . . . ?
S4 Ni2 S7 Ni1 -158.46(4) . . . . ?
N1 Ni1 S7 Ni3 178(63) . . . . ?
S1 Ni1 S7 Ni3 11.54(5) . . . . ?
S2 Ni1 S7 Ni3 -166.85(5) . . . . ?
N1 Ni1 S7 Ni2 62.2(18) . . . . ?
S1 Ni1 S7 Ni2 -104.00(5) . . . . ?
S2 Ni1 S7 Ni2 77.61(5) . . . . ?
S1 Ni1 N1 C2 1.5(3) . . . . ?
S2 Ni1 N1 C2 179.8(3) . . . . ?
S7 Ni1 N1 C2 -164.8(17) . . . . ?
S1 Ni1 N1 C6 177.7(3) . . . . ?
S2 Ni1 N1 C6 -4.0(3) . . . . ?
S7 Ni1 N1 C6 11(2) . . . . ?
S3 Ni2 N2 C9 1.7(2) . . . . ?
S7 Ni2 N2 C9 148(3) . . . . ?
S4 Ni2 N2 C9 -178.0(3) . . . . ?
S3 Ni2 N2 C13 179.4(2) . . . . ?
S7 Ni2 N2 C13 -34(4) . . . . ?
S4 Ni2 N2 C13 -0.3(2) . . . . ?
S5 Ni3 N3 C16 4.5(3) . . . . ?
S6 Ni3 N3 C16 -175.1(3) . . . . ?
S7 Ni3 N3 C16 131.7(9) . . . . ?
S5 Ni3 N3 C20 -174.2(3) . . . . ?
S6 Ni3 N3 C20 6.2(3) . . . . ?
S7 Ni3 N3 C20 -47.0(12) . . . . ?
Ni1 S1 C1 O1 178.7(4) . . . . ?
Ni1 S1 C1 C2 -1.1(3) . . . . ?
C6 N1 C2 C3 0.6(5) . . . . ?
Ni1 N1 C2 C3 176.9(3) . . . . ?
C6 N1 C2 C1 -178.8(3) . . . . ?
Ni1 N1 C2 C1 -2.5(4) . . . . ?
O1 C1 C2 N1 -177.5(4) . . . . ?
S1 C1 C2 N1 2.3(5) . . . . ?
O1 C1 C2 C3 3.0(6) . . . . ?
S1 C1 C2 C3 -177.2(3) . . . . ?
N1 C2 C3 C4 -0.3(6) . . . . ?
C1 C2 C3 C4 179.1(4) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C4 C5 C6 1.8(6) . . . . ?
C2 N1 C6 C5 0.3(5) . . . . ?
Ni1 N1 C6 C5 -176.0(3) . . . . ?
C2 N1 C6 C7 -178.9(3) . . . . ?
Ni1 N1 C6 C7 4.8(4) . . . . ?
C4 C5 C6 N1 -1.5(6) . . . . ?
C4 C5 C6 C7 177.6(4) . . . . ?
N1 C6 C7 O2 177.6(4) . . . . ?
C5 C6 C7 O2 -1.6(6) . . . . ?
N1 C6 C7 S2 -2.7(5) . . . . ?
C5 C6 C7 S2 178.1(3) . . . . ?
Ni1 S2 C7 O2 179.6(4) . . . . ?
Ni1 S2 C7 C6 -0.1(3) . . . . ?
Ni2 S3 C8 O3 179.1(3) . . . . ?
Ni2 S3 C8 C9 -2.3(3) . . . . ?
C13 N2 C9 C10 -1.1(5) . . . . ?
Ni2 N2 C9 C10 176.7(3) . . . . ?
C13 N2 C9 C8 178.6(3) . . . . ?
Ni2 N2 C9 C8 -3.6(4) . . . . ?
O3 C8 C9 N2 -177.5(3) . . . . ?
S3 C8 C9 N2 3.8(4) . . . . ?
O3 C8 C9 C10 2.2(6) . . . . ?
S3 C8 C9 C10 -176.5(3) . . . . ?
N2 C9 C10 C11 1.2(6) . . . . ?
C8 C9 C10 C11 -178.5(4) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C10 C11 C12 C13 -1.1(6) . . . . ?
C9 N2 C13 C12 -0.1(5) . . . . ?
Ni2 N2 C13 C12 -177.9(3) . . . . ?
C9 N2 C13 C14 178.6(3) . . . . ?
Ni2 N2 C13 C14 0.8(4) . . . . ?
C11 C12 C13 N2 1.2(6) . . . . ?
C11 C12 C13 C14 -177.4(4) . . . . ?
N2 C13 C14 O4 179.9(3) . . . . ?
C12 C13 C14 O4 -1.4(5) . . . . ?
N2 C13 C14 S4 -0.9(4) . . . . ?
C12 C13 C14 S4 177.7(3) . . . . ?
Ni2 S4 C14 O4 179.7(3) . . . . ?
Ni2 S4 C14 C13 0.6(3) . . . . ?
Ni3 S5 C15 O5 -174.4(4) . . . . ?
Ni3 S5 C15 C16 5.2(3) . . . . ?
C20 N3 C16 C17 -1.1(6) . . . . ?
Ni3 N3 C16 C17 -179.9(3) . . . . ?
C20 N3 C16 C15 176.7(3) . . . . ?
Ni3 N3 C16 C15 -2.0(5) . . . . ?
O5 C15 C16 N3 176.8(4) . . . . ?
S5 C15 C16 N3 -2.8(5) . . . . ?
O5 C15 C16 C17 -5.4(7) . . . . ?
S5 C15 C16 C17 175.1(4) . . . . ?
N3 C16 C17 C18 3.7(7) . . . . ?
C15 C16 C17 C18 -174.1(4) . . . . ?
C16 C17 C18 C19 -2.8(7) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
C16 N3 C20 C19 -2.1(6) . . . . ?
Ni3 N3 C20 C19 176.6(3) . . . . ?
C16 N3 C20 C21 178.7(4) . . . . ?
Ni3 N3 C20 C21 -2.6(5) . . . . ?
C18 C19 C20 N3 2.9(6) . . . . ?
C18 C19 C20 C21 -177.9(4) . . . . ?
N3 C20 C21 O6 175.9(4) . . . . ?
C19 C20 C21 O6 -3.3(7) . . . . ?
N3 C20 C21 S6 -4.2(5) . . . . ?
C19 C20 C21 S6 176.7(3) . . . . ?
Ni3 S6 C21 O6 -172.6(4) . . . . ?
Ni3 S6 C21 C20 7.4(4) . . . . ?
C28 N4 C22 C23 -173.3(4) . . . . ?
C24 N4 C22 C23 66.3(5) . . . . ?
C26 N4 C22 C23 -54.1(5) . . . . ?
C28 N4 C24 C25 63.8(5) . . . . ?
C26 N4 C24 C25 -55.5(5) . . . . ?
C22 N4 C24 C25 -177.2(4) . . . . ?
C28 N4 C26 C27 67.4(5) . . . . ?
C24 N4 C26 C27 -171.7(4) . . . . ?
C22 N4 C26 C27 -51.7(5) . . . . ?
C24 N4 C28 C29 63.3(5) . . . . ?
C26 N4 C28 C29 -176.9(4) . . . . ?
C22 N4 C28 C29 -55.9(5) . . . . ?
C36 N5 C30 C31 -57.2(5) . . . . ?
C34 N5 C30 C31 -178.3(4) . . . . ?
C32 N5 C30 C31 60.7(5) . . . . ?
C30 N5 C32 C33 57.3(6) . . . . ?
C36 N5 C32 C33 178.0(5) . . . . ?
C34 N5 C32 C33 -60.0(6) . . . . ?
C30 N5 C34 C35 -171.7(6) . . . . ?
C36 N5 C34 C35 68.0(7) . . . . ?
C32 N5 C34 C35 -50.6(7) . . . . ?
C30 N5 C36 C37 -48.4(6) . . . . ?
C34 N5 C36 C37 68.7(6) . . . . ?
C32 N5 C36 C37 -169.7(5) . . . . ?
