#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/11/2211138.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211138
loop_
_publ_author_name
'Dakternieks, Dainis'
'Duthie, Andrew'
'Lai, Chian-Sing'
'Tiekink, Edward R. T.'
_publ_section_title
;catena-Poly[[[bis[({-})-O-bornyldithiocarbonato-κ²S,S']nickel(II)]-μ-4,4'-bipyridine-κ²N:N']
 chloroform disolvate]
;
_journal_coeditor_code           NG2122
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3006
_journal_page_last               m3008
_journal_paper_doi               10.1107/S1600536806042681
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C11 H17 O S2)2 (C10 H8 N2)], 2C H Cl3'
_chemical_formula_moiety         'C32 H42 N2 Ni O2 S4, 2C H Cl3'
_chemical_formula_sum            'C34 H44 Cl6 N2 Ni O2 S4'
_chemical_formula_weight         912.36
_chemical_name_systematic
;
catena-Poly[[[bis[(-)-O-bornyldithiocarbonato-κ²S,S']nickel(II)]-μ-4,4'-
bipyridine-κ²N:N'] chloroform disolvate]
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 109.297(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.739(2)
_cell_length_b                   11.3308(8)
_cell_length_c                   11.9635(9)
_cell_measurement_reflns_used    3355
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.5
_cell_volume                     4188.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens et al.,  1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17757
_diffrn_reflns_theta_full        30.1
_diffrn_reflns_theta_max         30.1
_diffrn_reflns_theta_min         1.3
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.80
_refine_diff_density_min         -1.07
_refine_ls_abs_structure_details 'Flack (1983), 4996 Friedel pairs'
_refine_ls_abs_structure_Flack   0.020(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         11449
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.059
_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)+(0.0949P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.149
_refine_ls_wR_factor_ref         0.165
_reflns_number_gt                8532
_reflns_number_total             11449
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2122.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2211138
_cod_database_fobs_code          2211138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ni Ni1 0.0000 -0.05582(5) -0.5000 0.01589(17) Uani d S 1
Ni Ni2 0.0000 -0.00247(5) 0.0000 0.01502(16) Uani d S 1
Cl Cl1 -0.09606(7) -0.27674(19) -0.2705(2) 0.0840(6) Uani d . 1
Cl Cl2 -0.13084(9) -0.4363(5) -0.4683(2) 0.1536(17) Uani d . 1
Cl Cl3 -0.09786(9) -0.5241(2) -0.2346(3) 0.1110(9) Uani d . 1
Cl Cl4 -0.37453(9) -0.1757(3) -0.0039(2) 0.1046(9) Uani d . 1
Cl Cl5 -0.41591(6) -0.2085(2) -0.25157(17) 0.0768(6) Uani d . 1
Cl Cl6 -0.32472(7) -0.2504(2) -0.1492(3) 0.1122(9) Uani d . 1
S S1 0.04419(3) -0.06210(11) -0.29225(9) 0.0217(2) Uani d . 1
S S2 0.07460(3) -0.06511(11) -0.49637(9) 0.0222(2) Uani d . 1
S S3 0.07324(3) 0.00694(11) -0.00683(9) 0.0200(2) Uani d . 1
S S4 0.04856(3) 0.00182(11) 0.20710(9) 0.0206(2) Uani d . 1
O O1 0.12583(11) -0.1014(4) -0.2848(3) 0.0414(11) Uani d . 1
O O2 0.12867(9) 0.0334(3) 0.1996(3) 0.0277(8) Uani d . 1
N N1 0.0000 -0.2432(5) -0.5000 0.0191(11) Uani d S 1
N N2 0.0000 -0.8703(5) -0.5000 0.0214(12) Uani d S 1
N N3 0.0000 -0.1879(4) 0.0000 0.0177(11) Uani d S 1
N N4 0.0000 -0.8150(5) 0.0000 0.0193(11) Uani d S 1
C C1 0.08526(14) -0.0785(4) -0.3478(4) 0.0220(9) Uani d . 1
C C2 0.13753(14) -0.1497(5) -0.1670(4) 0.0281(10) Uani d . 1
H H2 0.1124 -0.1491 -0.1386 0.034 Uiso calc R 1
C C3 0.15454(15) -0.2760(5) -0.1671(4) 0.0326(10) Uani d . 1
C C4 0.18946(16) -0.2733(6) -0.2253(5) 0.0436(13) Uani d . 1
H H4A 0.1983 -0.3535 -0.2379 0.052 Uiso calc R 1
H H4B 0.1791 -0.2324 -0.3017 0.052 Uiso calc R 1
C C5 0.22774(17) -0.2049(5) -0.1361(5) 0.0445(13) Uani d . 1
H H5A 0.2538 -0.2540 -0.1083 0.053 Uiso calc R 1
H H5B 0.2344 -0.1325 -0.1714 0.053 Uiso calc R 1
C C6 0.20980(16) -0.1774(5) -0.0356(5) 0.0368(12) Uani d . 1
H H6 0.2322 -0.1589 0.0411 0.044 Uiso calc R 1
C C7 0.17577(16) -0.0818(5) -0.0807(5) 0.0369(11) Uani d . 1
H H7A 0.1860 -0.0193 -0.1215 0.044 Uiso calc R 1
H H7B 0.1678 -0.0470 -0.0158 0.044 Uiso calc R 1
C C8 0.1187(2) -0.3650(6) -0.2212(6) 0.0547(16) Uani d . 1
H H8A 0.1313 -0.4427 -0.2206 0.082 Uiso calc R 1
H H8B 0.1028 -0.3424 -0.3022 0.082 Uiso calc R 1
H H8C 0.0992 -0.3668 -0.1755 0.082 Uiso calc R 1
C C9 0.18216(16) -0.2898(5) -0.0330(4) 0.0345(11) Uani d . 1
C C10 0.15686(19) -0.2793(6) 0.0508(5) 0.0495(14) Uani d . 1
H H10A 0.1761 -0.2900 0.1314 0.074 Uiso calc R 1
H H10B 0.1345 -0.3393 0.0322 0.074 Uiso calc R 1
H H10C 0.1436 -0.2018 0.0428 0.074 Uiso calc R 1
C C11 0.2082(2) -0.4029(6) -0.0028(6) 0.0587(17) Uani d . 1
H H11A 0.2243 -0.4135 -0.0570 0.088 Uiso calc R 1
H H11B 0.1887 -0.4692 -0.0098 0.088 Uiso calc R 1
H H11C 0.2281 -0.3984 0.0777 0.088 Uiso calc R 1
C C12 0.08656(13) 0.0160(4) 0.1410(4) 0.0191(9) Uani d . 1
C C13 0.14544(13) 0.0455(4) 0.3289(4) 0.0240(9) Uani d . 1
H H13 0.1323 -0.0150 0.3662 0.029 Uiso calc R 1
C C14 0.19461(14) 0.0304(4) 0.3702(4) 0.0331(10) Uani d . 1
C C15 0.21177(16) 0.1153(6) 0.2980(5) 0.0498(16) Uani d . 1
H H15A 0.1954 0.1080 0.2133 0.060 Uiso calc R 1
H H15B 0.2424 0.1000 0.3102 0.060 Uiso calc R 1
C C16 0.2056(2) 0.2391(6) 0.3443(6) 0.0555(17) Uani d . 1
H H16A 0.2334 0.2800 0.3780 0.067 Uiso calc R 1
H H16B 0.1862 0.2878 0.2813 0.067 Uiso calc R 1
C C17 0.18589(17) 0.2104(5) 0.4380(5) 0.0400(13) Uani d . 1
H H17 0.1884 0.2742 0.4964 0.048 Uiso calc R 1
C C18 0.13843(17) 0.1690(5) 0.3722(5) 0.0390(12) Uani d . 1
H H18A 0.1215 0.1654 0.4261 0.047 Uiso calc R 1
H H18B 0.1238 0.2212 0.3057 0.047 Uiso calc R 1
C C19 0.2089(2) -0.0956(5) 0.3674(7) 0.0631(19) Uani d . 1
H H19A 0.1975 -0.1438 0.4171 0.095 Uiso calc R 1
H H19B 0.2403 -0.0993 0.3965 0.095 Uiso calc R 1
H H19C 0.1982 -0.1248 0.2867 0.095 Uiso calc R 1
C C20 0.20766(16) 0.0937(5) 0.4919(4) 0.0352(12) Uani d . 1
C C21 0.1907(2) 0.0376(7) 0.5819(5) 0.0594(18) Uani d . 1
H H21A 0.1595 0.0301 0.5488 0.089 Uiso calc R 1
H H21B 0.1982 0.0866 0.6523 0.089 Uiso calc R 1
H H21C 0.2035 -0.0399 0.6025 0.089 Uiso calc R 1
C C22 0.25620(17) 0.1038(6) 0.5525(5) 0.0529(16) Uani d . 1
H H22A 0.2621 0.1439 0.6278 0.079 Uiso calc R 1
H H22B 0.2687 0.1484 0.5026 0.079 Uiso calc R 1
H H22C 0.2689 0.0255 0.5658 0.079 Uiso calc R 1
C C23 -0.01073(15) -0.3056(5) -0.4186(4) 0.0248(11) Uani d . 1
H H23 -0.0183 -0.2638 -0.3605 0.030 Uiso calc R 1
C C24 -0.01138(16) -0.4264(4) -0.4148(4) 0.0256(10) Uani d . 1
H H24 -0.0193 -0.4657 -0.3558 0.031 Uiso calc R 1
C C25 0.0000 -0.4902(6) -0.5000 0.0221(13) Uani d S 1
C C26 0.0000 -0.6225(6) -0.5000 0.0212(14) Uani d S 1
C C27 -0.02289(16) -0.6863(4) -0.4412(4) 0.0251(11) Uani d . 1
H H27 -0.0392 -0.6469 -0.4012 0.030 Uiso calc R 1
C C28 -0.02141(15) -0.8101(4) -0.4420(4) 0.0220(10) Uani d . 1
H H28 -0.0362 -0.8522 -0.3995 0.026 Uiso calc R 1
C C29 -0.01979(15) -0.2518(4) 0.0635(4) 0.0247(11) Uani d . 1
H H29 -0.0338 -0.2109 0.1089 0.030 Uiso calc R 1
C C30 -0.02039(16) -0.3714(4) 0.0648(4) 0.0244(11) Uani d . 1
H H30 -0.0348 -0.4107 0.1102 0.029 Uiso calc R 1
C C31 0.0000 -0.4373(6) 0.0000 0.0203(13) Uani d S 1
C C32 0.0000 -0.5677(6) 0.0000 0.0190(12) Uani d S 1
C C33 -0.00751(16) -0.6329(4) 0.0897(4) 0.0254(10) Uani d . 1
H H33 -0.0127 -0.5936 0.1529 0.031 Uiso calc R 1
C C34 -0.00747(16) -0.7553(4) 0.0868(4) 0.0224(10) Uani d . 1
H H34 -0.0129 -0.7973 0.1482 0.027 Uiso calc R 1
C C35 -0.1254(2) -0.4085(8) -0.3245(7) 0.076(2) Uani d . 1
H H35 -0.1546 -0.4016 -0.3173 0.091 Uiso calc R 1
C C36 -0.3756(2) -0.2593(6) -0.1289(7) 0.065(2) Uani d . 1
H H36 -0.3816 -0.3428 -0.1153 0.078 Uiso calc R 1
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'
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Ni1 S2 . . 74.05(3) y
S1 Ni1 S1 . 2_554 176.64(7) y
S1 Ni1 S2 . 2_554 105.80(3) y
S2 Ni1 S2 2_554 . 175.03(7) y
S3 Ni2 S4 . . 73.54(3) y
S3 Ni2 S3 . 2 174.96(7) y
S3 Ni2 S4 . 2 106.36(3) y
S4 Ni2 S4 2 . 177.74(7) y
N2 Ni1 N1 1_565 . 180 ?
N2 Ni1 S1 1_565 . 91.68(3) ?
N1 Ni1 S1 . . 88.32(3) ?
N2 Ni1 S1 1_565 2_554 91.68(3) ?
N1 Ni1 S1 . 2_554 88.32(3) ?
N2 Ni1 S2 1_565 2_554 92.48(3) ?
N1 Ni1 S2 . 2_554 87.52(3) ?
S1 Ni1 S2 2_554 . 105.80(3) ?
S1 Ni1 S2 2_554 2_554 74.05(3) ?
N2 Ni1 S2 1_565 . 92.48(3) ?
N1 Ni1 S2 . . 87.52(3) ?
N3 Ni2 N4 . 1_565 180 ?
N3 Ni2 S3 . . 92.52(3) ?
N4 Ni2 S3 1_565 . 87.48(3) ?
N3 Ni2 S3 . 2 92.52(3) ?
N4 Ni2 S3 1_565 2 87.48(3) ?
N3 Ni2 S4 . 2 91.13(3) ?
N4 Ni2 S4 1_565 2 88.87(3) ?
S3 Ni2 S4 2 2 73.54(3) ?
N3 Ni2 S4 . . 91.13(3) ?
N4 Ni2 S4 1_565 . 88.87(3) ?
S3 Ni2 S4 2 . 106.36(3) ?
C1 S1 Ni1 . . 83.30(16) ?
C1 S2 Ni1 . . 83.14(15) ?
C12 S3 Ni2 . . 83.28(14) ?
C12 S4 Ni2 . . 82.03(14) ?
C1 O1 C2 . . 121.8(3) ?
C12 O2 C13 . . 121.9(3) ?
C23 N1 C23 . 2_554 116.3(6) ?
C23 N1 Ni1 . . 121.9(3) ?
C23 N1 Ni1 2_554 . 121.9(3) ?
C28 N2 C28 . 2_554 118.1(5) ?
C28 N2 Ni1 . 1_545 120.9(3) ?
C28 N2 Ni1 2_554 1_545 120.9(3) ?
C29 N3 C29 . 2 115.6(5) ?
C29 N3 Ni2 . . 122.2(3) ?
C29 N3 Ni2 2 . 122.2(3) ?
C34 N4 C34 2 . 118.8(5) ?
C34 N4 Ni2 2 1_545 120.6(3) ?
C34 N4 Ni2 . 1_545 120.6(3) ?
O1 C1 S1 . . 125.2(3) ?
O1 C1 S2 . . 115.8(3) ?
S1 C1 S2 . . 119.0(3) ?
O1 C2 C3 . . 109.4(4) ?
O1 C2 C7 . . 111.2(4) ?
C3 C2 C7 . . 104.6(4) ?
O1 C2 H2 . . 110.5 ?
C3 C2 H2 . . 110.5 ?
C7 C2 H2 . . 110.5 ?
C2 C3 C8 . . 112.9(4) ?
C2 C3 C9 . . 100.3(4) ?
C8 C3 C9 . . 118.2(5) ?
C2 C3 C4 . . 108.0(4) ?
C8 C3 C4 . . 114.1(4) ?
C9 C3 C4 . . 101.8(4) ?
C5 C4 C3 . . 104.6(4) ?
C5 C4 H4A . . 110.8 ?
C3 C4 H4A . . 110.8 ?
C5 C4 H4B . . 110.8 ?
C3 C4 H4B . . 110.8 ?
H4A C4 H4B . . 108.9 ?
C6 C5 C4 . . 102.0(4) ?
C6 C5 H5A . . 111.4 ?
C4 C5 H5A . . 111.4 ?
C6 C5 H5B . . 111.4 ?
C4 C5 H5B . . 111.4 ?
H5A C5 H5B . . 109.2 ?
C5 C6 C7 . . 107.0(4) ?
C5 C6 C9 . . 102.9(4) ?
C7 C6 C9 . . 103.0(4) ?
C5 C6 H6 . . 114.2 ?
C7 C6 H6 . . 114.2 ?
C9 C6 H6 . . 114.2 ?
C6 C7 C2 . . 102.7(4) ?
C6 C7 H7A . . 111.2 ?
C2 C7 H7A . . 111.2 ?
C6 C7 H7B . . 111.2 ?
C2 C7 H7B . . 111.2 ?
H7A C7 H7B . . 109.1 ?
C3 C8 H8A . . 109.5 ?
C3 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C3 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C3 . . 114.6(4) ?
C10 C9 C11 . . 107.4(5) ?
C3 C9 C11 . . 114.6(5) ?
C10 C9 C6 . . 113.5(5) ?
C3 C9 C6 . . 92.3(4) ?
C11 C9 C6 . . 114.2(5) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O2 C12 S4 . . 124.0(3) ?
O2 C12 S3 . . 115.1(3) ?
S4 C12 S3 . . 120.8(2) ?
O2 C13 C18 . . 113.3(4) ?
O2 C13 C14 . . 108.5(3) ?
C18 C13 C14 . . 104.6(4) ?
O2 C13 H13 . . 110.1 ?
C18 C13 H13 . . 110.1 ?
C14 C13 H13 . . 110.1 ?
C15 C14 C20 . . 101.6(4) ?
C15 C14 C19 . . 114.3(5) ?
C20 C14 C19 . . 117.9(5) ?
C15 C14 C13 . . 107.0(4) ?
C20 C14 C13 . . 100.7(4) ?
C19 C14 C13 . . 113.7(4) ?
C14 C15 C16 . . 104.8(4) ?
C14 C15 H15A . . 110.8 ?
C16 C15 H15A . . 110.8 ?
C14 C15 H15B . . 110.8 ?
C16 C15 H15B . . 110.8 ?
H15A C15 H15B . . 108.9 ?
C17 C16 C15 . . 102.1(4) ?
C17 C16 H16A . . 111.3 ?
C15 C16 H16A . . 111.3 ?
C17 C16 H16B . . 111.3 ?
C15 C16 H16B . . 111.3 ?
H16A C16 H16B . . 109.2 ?
C16 C17 C20 . . 104.2(5) ?
C16 C17 C18 . . 106.9(5) ?
C20 C17 C18 . . 101.5(4) ?
C16 C17 H17 . . 114.3 ?
C20 C17 H17 . . 114.3 ?
C18 C17 H17 . . 114.3 ?
C13 C18 C17 . . 102.1(4) ?
C13 C18 H18A . . 111.4 ?
C17 C18 H18A . . 111.4 ?
C13 C18 H18B . . 111.4 ?
C17 C18 H18B . . 111.4 ?
H18A C18 H18B . . 109.2 ?
C14 C19 H19A . . 109.5 ?
C14 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C14 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C22 C20 C14 . . 113.8(5) ?
C22 C20 C17 . . 113.8(5) ?
C14 C20 C17 . . 93.3(4) ?
C22 C20 C21 . . 105.4(5) ?
C14 C20 C21 . . 115.0(5) ?
C17 C20 C21 . . 115.7(5) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N1 C23 C24 . . 124.2(5) ?
N1 C23 H23 . . 117.9 ?
C24 C23 H23 . . 117.9 ?
C23 C24 C25 . . 118.8(5) ?
C23 C24 H24 . . 120.6 ?
C25 C24 H24 . . 120.6 ?
C24 C25 C24 . 2_554 117.7(6) ?
C24 C25 C26 . . 121.1(3) ?
C24 C25 C26 2_554 . 121.1(3) ?
C27 C26 C27 . 2_554 117.3(6) ?
C27 C26 C25 . . 121.4(3) ?
C27 C26 C25 2_554 . 121.4(3) ?
C28 C27 C26 . . 119.4(4) ?
C28 C27 H27 . . 120.3 ?
C26 C27 H27 . . 120.3 ?
N2 C28 C27 . . 122.9(4) ?
N2 C28 H28 . . 118.6 ?
C27 C28 H28 . . 118.6 ?
C30 C29 N3 . . 123.4(4) ?
C30 C29 H29 . . 118.3 ?
N3 C29 H29 . . 118.3 ?
C29 C30 C31 . . 121.1(5) ?
C29 C30 H30 . . 119.4 ?
C31 C30 H30 . . 119.4 ?
C30 C31 C30 . 2 115.3(6) ?
C30 C31 C32 . . 122.3(3) ?
C30 C31 C32 2 . 122.3(3) ?
C33 C32 C33 . 2 115.8(6) ?
C33 C32 C31 . . 122.1(3) ?
C33 C32 C31 2 . 122.1(3) ?
C32 C33 C34 . . 120.7(5) ?
C32 C33 H33 . . 119.6 ?
C34 C33 H33 . . 119.6 ?
N4 C34 C33 . . 122.0(4) ?
N4 C34 H34 . . 119.0 ?
C33 C34 H34 . . 119.0 ?
Cl3 C35 Cl2 . . 110.2(5) ?
Cl3 C35 Cl1 . . 107.4(4) ?
Cl2 C35 Cl1 . . 112.8(5) ?
Cl3 C35 H35 . . 108.8 ?
Cl2 C35 H35 . . 108.8 ?
Cl1 C35 H35 . . 108.8 ?
Cl5 C36 Cl6 . . 110.9(4) ?
Cl5 C36 Cl4 . . 109.9(4) ?
Cl6 C36 Cl4 . . 109.3(4) ?
Cl5 C36 H36 . . 108.9 ?
Cl6 C36 H36 . . 108.9 ?
Cl4 C36 H36 . . 108.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 S1 . 2.4288(10) y
Ni1 S1 2_554 2.4288(10) ?
Ni1 S2 2_554 2.4305(10) ?
Ni1 S2 . 2.4305(10) y
Ni1 N1 . 2.123(5) y
Ni1 N2 1_565 2.102(6) y
Ni2 S3 . 2.4283(10) y
Ni2 S4 . 2.4628(10) y
Ni2 N3 . 2.101(5) y
Ni2 N4 1_565 2.124(5) y
Ni2 S3 2 2.4283(10) ?
Ni2 S4 2 2.4628(10) ?
Cl1 C35 . 1.778(9) ?
Cl2 C35 . 1.699(9) ?
Cl3 C35 . 1.745(8) ?
Cl4 C36 . 1.762(8) ?
Cl5 C36 . 1.716(7) ?
Cl6 C36 . 1.765(7) ?
S1 C1 . 1.695(4) y
S2 C1 . 1.701(4) y
O1 C1 . 1.319(6) y
S3 C12 . 1.679(4) y
S4 C12 . 1.688(4) y
O1 C2 . 1.440(5) ?
O2 C12 . 1.339(5) y
O2 C13 . 1.466(5) ?
N1 C23 . 1.341(6) ?
N1 C23 2_554 1.341(6) ?
N2 C28 . 1.327(5) ?
N2 C28 2_554 1.327(5) ?
N2 Ni1 1_545 2.102(6) ?
N3 C29 . 1.359(5) ?
N3 C29 2 1.359(5) ?
N4 C34 2 1.328(5) ?
N4 C34 . 1.328(5) ?
N4 Ni2 1_545 2.124(5) ?
C2 C3 . 1.535(7) ?
C2 C7 . 1.540(7) ?
C2 H2 . 0.9900 ?
C3 C8 . 1.520(8) ?
C3 C9 . 1.568(7) ?
C3 C4 . 1.522(7) ?
C4 C5 . 1.557(8) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C5 C6 . 1.535(7) ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C6 C7 . 1.519(7) ?
C6 C9 . 1.569(8) ?
C6 H6 . 0.9900 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C8 H8C . 0.9700 ?
C9 C10 . 1.501(7) ?
C9 C11 . 1.514(8) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C10 H10C . 0.9700 ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C11 H11C . 0.9700 ?
C13 C18 . 1.535(7) ?
C13 C14 . 1.530(6) ?
C13 H13 . 0.9900 ?
C14 C15 . 1.520(7) ?
C14 C20 . 1.551(7) ?
C14 C19 . 1.506(8) ?
C15 C16 . 1.545(9) ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C16 C17 . 1.504(8) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C17 C20 . 1.539(8) ?
C17 C18 . 1.564(7) ?
C17 H17 . 0.9900 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C19 H19C . 0.9700 ?
C20 C22 . 1.517(7) ?
C20 C21 . 1.505(7) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C21 H21C . 0.9700 ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C22 H22C . 0.9700 ?
C23 C24 . 1.370(7) ?
C23 H23 . 0.9400 ?
C24 C25 . 1.397(6) ?
C24 H24 . 0.9400 ?
C25 C24 2_554 1.397(6) ?
C25 C26 . 1.499(9) ?
C26 C27 . 1.388(6) ?
C26 C27 2_554 1.388(6) ?
C27 C28 . 1.404(6) ?
C27 H27 . 0.9400 ?
C28 H28 . 0.9400 ?
C29 C30 . 1.356(7) ?
C29 H29 . 0.9400 ?
C30 C31 . 1.395(6) ?
C30 H30 . 0.9400 ?
C31 C30 2 1.395(6) ?
C31 C32 . 1.477(8) ?
C32 C33 . 1.390(6) ?
C32 C33 2 1.390(6) ?
C33 C34 . 1.388(7) ?
C33 H33 . 0.9400 ?
C34 H34 . 0.9400 ?
C35 H35 . 0.9900 ?
C36 H36 . 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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N2 Ni1 S1 C1 1_565 . -96.54(17)
N1 Ni1 S1 C1 . . 83.46(17)
S2 Ni1 S1 C1 2_554 . 170.40(17)
S2 Ni1 S1 C1 . . -4.44(17)
N2 Ni1 S2 C1 1_565 . 95.46(17)
N1 Ni1 S2 C1 . . -84.54(17)
S1 Ni1 S2 C1 . . 4.43(17)
S1 Ni1 S2 C1 2_554 . -172.09(17)
N3 Ni2 S3 C12 . . -93.82(16)
N4 Ni2 S3 C12 1_565 . 86.18(16)
S4 Ni2 S3 C12 2 . 174.26(16)
S4 Ni2 S3 C12 . . -3.39(16)
N3 Ni2 S4 C12 . . 95.67(16)
N4 Ni2 S4 C12 1_565 . -84.33(16)
S3 Ni2 S4 C12 . . 3.38(16)
S3 Ni2 S4 C12 2 . -171.37(16)
S1 Ni1 N1 C23 . . 51.2(2)
S1 Ni1 N1 C23 2_554 . -128.8(2)
S2 Ni1 N1 C23 2_554 . -54.7(2)
S2 Ni1 N1 C23 . . 125.3(2)
S1 Ni1 N1 C23 . 2_554 -128.8(2)
S1 Ni1 N1 C23 2_554 2_554 51.2(2)
S2 Ni1 N1 C23 2_554 2_554 125.3(2)
S2 Ni1 N1 C23 . 2_554 -54.7(2)
S3 Ni2 N3 C29 . . 143.2(3)
S3 Ni2 N3 C29 2 . -36.8(3)
S4 Ni2 N3 C29 2 . -110.3(3)
S4 Ni2 N3 C29 . . 69.7(3)
S3 Ni2 N3 C29 . 2 -36.8(3)
S3 Ni2 N3 C29 2 2 143.2(3)
S4 Ni2 N3 C29 2 2 69.7(3)
S4 Ni2 N3 C29 . 2 -110.3(3)
C2 O1 C1 S1 . . 19.0(7)
C2 O1 C1 S2 . . -160.9(4)
Ni1 S1 C1 O1 . . -173.0(5)
Ni1 S1 C1 S2 . . 7.0(3)
Ni1 S2 C1 O1 . . 173.0(4)
Ni1 S2 C1 S1 . . -7.0(3)
C1 O1 C2 C3 . . 112.4(5)
C1 O1 C2 C7 . . -132.6(5)
O1 C2 C3 C8 . . -75.9(5)
C7 C2 C3 C8 . . 165.0(4)
O1 C2 C3 C9 . . 157.4(4)
C7 C2 C3 C9 . . 38.3(4)
O1 C2 C3 C4 . . 51.3(5)
C7 C2 C3 C4 . . -67.8(5)
C2 C3 C4 C5 . . 68.8(5)
C8 C3 C4 C5 . . -164.7(5)
C9 C3 C4 C5 . . -36.2(5)
C3 C4 C5 C6 . . 0.5(6)
C4 C5 C6 C7 . . -72.6(5)
C4 C5 C6 C9 . . 35.5(5)
C5 C6 C7 C2 . . 74.2(5)
C9 C6 C7 C2 . . -33.9(5)
O1 C2 C7 C6 . . -120.8(4)
C3 C2 C7 C6 . . -2.8(5)
C2 C3 C9 C10 . . 61.3(5)
C8 C3 C9 C10 . . -61.8(6)
C4 C3 C9 C10 . . 172.3(5)
C2 C3 C9 C11 . . -173.8(5)
C8 C3 C9 C11 . . 63.0(6)
C4 C3 C9 C11 . . -62.8(6)
C2 C3 C9 C6 . . -55.9(4)
C8 C3 C9 C6 . . -179.0(5)
C4 C3 C9 C6 . . 55.2(4)
C5 C6 C9 C10 . . -173.8(4)
C7 C6 C9 C10 . . -62.6(6)
C5 C6 C9 C3 . . -55.6(4)
C7 C6 C9 C3 . . 55.5(4)
C5 C6 C9 C11 . . 62.8(6)
C7 C6 C9 C11 . . 173.9(5)
C13 O2 C12 S4 . . -2.0(6)
C13 O2 C12 S3 . . 178.8(3)
Ni2 S4 C12 O2 . . 175.3(4)
Ni2 S4 C12 S3 . . -5.5(3)
Ni2 S3 C12 O2 . . -175.2(4)
Ni2 S3 C12 S4 . . 5.5(3)
C12 O2 C13 C18 . . -79.6(5)
C12 O2 C13 C14 . . 164.7(4)
O2 C13 C14 C15 . . 52.4(5)
C18 C13 C14 C15 . . -68.8(5)
O2 C13 C14 C20 . . 158.2(4)
C18 C13 C14 C20 . . 37.0(5)
O2 C13 C14 C19 . . -74.7(6)
C18 C13 C14 C19 . . 164.1(5)
C20 C14 C15 C16 . . -34.6(5)
C19 C14 C15 C16 . . -162.7(5)
C13 C14 C15 C16 . . 70.6(5)
C14 C15 C16 C17 . . 0.3(6)
C15 C16 C17 C20 . . 34.9(6)
C15 C16 C17 C18 . . -72.0(5)
O2 C13 C18 C17 . . -119.3(4)
C14 C13 C18 C17 . . -1.3(5)
C16 C17 C18 C13 . . 73.6(5)
C20 C17 C18 C13 . . -35.2(5)
C15 C14 C20 C22 . . -64.7(6)
C19 C14 C20 C22 . . 61.0(6)
C13 C14 C20 C22 . . -174.7(5)
C15 C14 C20 C17 . . 53.1(4)
C19 C14 C20 C17 . . 178.8(5)
C13 C14 C20 C17 . . -56.9(4)
C15 C14 C20 C21 . . 173.5(5)
C19 C14 C20 C21 . . -60.7(7)
C13 C14 C20 C21 . . 63.5(6)
C16 C17 C20 C22 . . 63.3(6)
C18 C17 C20 C22 . . 174.1(5)
C16 C17 C20 C14 . . -54.6(5)
C18 C17 C20 C14 . . 56.3(4)
C16 C17 C20 C21 . . -174.5(5)
C18 C17 C20 C21 . . -63.6(6)
C23 N1 C23 C24 2_554 . -0.2(4)
Ni1 N1 C23 C24 . . 179.8(4)
N1 C23 C24 C25 . . 0.3(7)
C23 C24 C25 C24 . 2_554 -0.2(3)
C23 C24 C25 C26 . . 179.8(3)
C24 C25 C26 C27 . . 19.5(3)
C24 C25 C26 C27 2_554 . -160.5(3)
C24 C25 C26 C27 . 2_554 -160.5(3)
C24 C25 C26 C27 2_554 2_554 19.5(3)
C27 C26 C27 C28 2_554 . 1.0(3)
C25 C26 C27 C28 . . -179.0(3)
C28 N2 C28 C27 2_554 . 1.1(4)
Ni1 N2 C28 C27 1_545 . -178.9(4)
C26 C27 C28 N2 . . -2.2(7)
C29 N3 C29 C30 2 . -0.2(4)
Ni2 N3 C29 C30 . . 179.8(4)
N3 C29 C30 C31 . . 0.4(8)
C29 C30 C31 C30 . 2 -0.2(4)
C29 C30 C31 C32 . . 179.8(4)
C30 C31 C32 C33 . . -20.9(3)
C30 C31 C32 C33 2 . 159.1(3)
C30 C31 C32 C33 . 2 159.1(3)
C30 C31 C32 C33 2 2 -20.9(3)
C33 C32 C33 C34 2 . -0.3(4)
C31 C32 C33 C34 . . 179.7(4)
C34 N4 C34 C33 2 . -0.3(4)
Ni2 N4 C34 C33 1_545 . 179.7(4)
C32 C33 C34 N4 . . 0.6(7)
