#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/96/2229601.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_2229601
loop_
_publ_author_name
'Pérez, Hiram'
'da Silva, Cecilia C. P.'
'Plutín, Ana M.'
'de Simone, Carlos A.'
'Ellena, Javier'
_publ_section_title
;
 cis-Bis{1,1-dibenzyl-3-[(furan-2-yl)carbonyl]thioureato-κ²O,S}nickel(II)
;
_journal_coeditor_code           BT5498
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m504
_journal_paper_doi               10.1107/S1600536811010749
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C20 H17 N2 O2 S)2]'
_chemical_formula_moiety         'C40 H34 N4 Ni O4 S2'
_chemical_formula_sum            'C40 H34 N4 Ni O4 S2'
_chemical_formula_weight         757.54
_chemical_name_systematic
;
cis-Bis{1,1-dibenzyl-3-[(furan-2-yl)carbonyl]thioureato-
κ²O,S}nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.6280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7260(4)
_cell_length_b                   10.8430(2)
_cell_length_c                   19.6490(5)
_cell_measurement_reflns_used    16796
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.91
_cell_volume                     3626.72(14)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Enraf--Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae et
al., 2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28443
_diffrn_reflns_reduction_process '(SORTAV; Blessing, 1987, 1989)'
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Coppens et al., 1965)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.549
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0504P)²+0.7766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                6155
_reflns_number_total             7636
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            bt5498.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229601
_cod_database_fobs_code          2229601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.491462(13) 0.08249(2) 0.203939(13) 0.04117(9) Uani d . 1 . .
S S1 0.45918(4) 0.27092(5) 0.17502(4) 0.05827(16) Uani d . 1 . .
S S2 0.40661(3) 0.08767(5) 0.25086(3) 0.05258(14) Uani d . 1 . .
O O1 0.54999(8) 0.06931(12) 0.14719(8) 0.0473(3) Uani d . 1 . .
O O2 0.53333(8) -0.07065(14) 0.24394(9) 0.0540(4) Uani d . 1 . .
O O3 0.60150(9) -0.03183(13) 0.05316(9) 0.0580(4) Uani d . 1 . .
O O4 0.64021(9) -0.24664(17) 0.30736(10) 0.0699(5) Uani d . 1 . .
N N1 0.55377(9) 0.26690(14) 0.09920(9) 0.0430(3) Uani d . 1 . .
N N2 0.52359(9) 0.45372(15) 0.13379(9) 0.0419(3) Uani d . 1 . .
N N3 0.45963(9) -0.14303(15) 0.30784(9) 0.0451(4) Uani d . 1 . .
N N4 0.34078(9) -0.08247(14) 0.30160(9) 0.0427(4) Uani d . 1 . .
C C1 0.56213(10) 0.14477(17) 0.10394(10) 0.0405(4) Uani d . 1 . .
C C2 0.51798(10) 0.33035(17) 0.13450(10) 0.0407(4) Uani d . 1 . .
C C3 0.59370(11) 0.09342(17) 0.05366(11) 0.0421(4) Uani d . 1 . .
C C4 0.61673(14) 0.1442(2) 0.00348(13) 0.0581(5) Uani d . 1 . .
H H4 0.6167 0.2277 -0.0075 0.07 Uiso calc R 1 . .
C C5 0.64091(15) 0.0458(2) -0.02934(14) 0.0653(6) Uani d . 1 . .
H H5 0.6604 0.0521 -0.0657 0.078 Uiso calc R 1 . .
C C6 0.63044(15) -0.0570(2) 0.00174(14) 0.0623(6) Uani d . 1 . .
H H6 0.6414 -0.1358 -0.01 0.075 Uiso calc R 1 . .
C C7 0.56076(11) 0.51742(18) 0.09058(10) 0.0428(4) Uani d . 1 . .
H H7A 0.5256 0.5819 0.061 0.051 Uiso calc R 1 . .
H H7B 0.5668 0.4589 0.056 0.051 Uiso calc R 1 . .
C C8 0.63963(11) 0.57404(17) 0.13665(10) 0.0415(4) Uani d . 1 . .
C C9 0.70500(12) 0.5013(2) 0.17242(12) 0.0543(5) Uani d . 1 . .
H H9 0.6996 0.416 0.1713 0.065 Uiso calc R 1 . .
C C10 0.77852(13) 0.5534(2) 0.21001(14) 0.0639(6) Uani d . 1 . .
H H10 0.8223 0.5034 0.234 0.077 Uiso calc R 1 . .
C C11 0.78655(13) 0.6796(3) 0.21171(13) 0.0650(6) Uani d . 1 . .
H H11 0.836 0.715 0.2364 0.078 Uiso calc R 1 . .
C C12 0.72184(14) 0.7536(2) 0.17704(14) 0.0637(6) Uani d . 1 . .
H H12 0.7273 0.8389 0.1787 0.076 Uiso calc R 1 . .
C C13 0.64831(12) 0.70070(19) 0.13954(12) 0.0529(5) Uani d . 1 . .
H H13 0.6045 0.7508 0.1162 0.063 Uiso calc R 1 . .
C C14 0.48762(12) 0.53554(18) 0.17003(11) 0.0475(4) Uani d . 1 . .
H H14A 0.519 0.6099 0.1858 0.057 Uiso calc R 1 . .
H H14B 0.4893 0.4951 0.2147 0.057 Uiso calc R 1 . .
C C15 0.40373(12) 0.57173(17) 0.12178(12) 0.0460(4) Uani d . 1 . .
C C16 0.35972(12) 0.5213(2) 0.05261(12) 0.0538(5) Uani d . 1 . .
H H16 0.3815 0.4608 0.0335 0.065 Uiso calc R 1 . .
C C17 0.28272(15) 0.5602(3) 0.01087(16) 0.0717(7) Uani d . 1 . .
H H17 0.2536 0.5266 -0.0362 0.086 Uiso calc R 1 . .
C C18 0.24990(16) 0.6483(3) 0.0393(2) 0.0835(9) Uani d . 1 . .
H H18 0.1984 0.674 0.0117 0.1 Uiso calc R 1 . .
C C19 0.29335(18) 0.6984(3) 0.1087(2) 0.0778(8) Uani d . 1 . .
H H19 0.2712 0.7578 0.1281 0.093 Uiso calc R 1 . .
C C20 0.36927(15) 0.6610(2) 0.14927(15) 0.0622(6) Uani d . 1 . .
H H20 0.3983 0.6958 0.196 0.075 Uiso calc R 1 . .
C C21 0.51974(11) -0.14077(18) 0.28856(10) 0.0427(4) Uani d . 1 . .
C C22 0.40345(11) -0.05635(17) 0.28756(10) 0.0413(4) Uani d . 1 . .
C C23 0.57549(11) -0.2412(2) 0.32215(11) 0.0484(5) Uani d . 1 . .
C C24 0.57399(15) -0.3381(2) 0.36413(13) 0.0627(6) Uani d . 1 . .
H H24 0.5358 -0.3555 0.3814 0.075 Uiso calc R 1 . .
C C25 0.64210(18) -0.4084(3) 0.37688(16) 0.0794(8) Uani d . 1 . .
H H25 0.6575 -0.481 0.4043 0.095 Uiso calc R 1 . .
C C26 0.67957(16) -0.3504(3) 0.34200(17) 0.0831(8) Uani d . 1 . .
H H26 0.7265 -0.377 0.3413 0.1 Uiso calc R 1 . .
C C27 0.33271(12) -0.20135(18) 0.33465(11) 0.0472(4) Uani d . 1 . .
H H27A 0.3679 -0.2612 0.3283 0.057 Uiso calc R 1 . .
H H27B 0.2794 -0.2315 0.308 0.057 Uiso calc R 1 . .
C C28 0.35100(12) -0.19020(18) 0.41685(11) 0.0480(4) Uani d . 1 . .
C C29 0.42288(15) -0.1481(3) 0.46681(14) 0.0724(7) Uani d . 1 . .
H H29 0.4602 -0.1243 0.4497 0.087 Uiso calc R 1 . .
C C30 0.44037(19) -0.1406(4) 0.54257(16) 0.0917(9) Uani d . 1 . .
H H30 0.489 -0.1107 0.5758 0.11 Uiso calc R 1 . .
C C31 0.3866(2) -0.1768(3) 0.56872(15) 0.0846(8) Uani d . 1 . .
H H31 0.3987 -0.1723 0.6196 0.101 Uiso calc R 1 . .
C C32 0.31511(19) -0.2196(3) 0.52005(16) 0.0800(8) Uani d . 1 . .
H H32 0.2785 -0.2444 0.5378 0.096 Uiso calc R 1 . .
C C33 0.29656(15) -0.2262(2) 0.44355(14) 0.0649(6) Uani d . 1 . .
H H33 0.2475 -0.255 0.4105 0.078 Uiso calc R 1 . .
C C34 0.27511(11) 0.00250(18) 0.28685(11) 0.0458(4) Uani d . 1 . .
H H34A 0.2919 0.0857 0.2827 0.055 Uiso calc R 1 . .
H H34B 0.2607 0.0006 0.3289 0.055 Uiso calc R 1 . .
C C35 0.20404(11) -0.02923(18) 0.21620(11) 0.0450(4) Uani d . 1 . .
C C36 0.20390(14) -0.0134(2) 0.14626(13) 0.0603(6) Uani d . 1 . .
H H36 0.2484 0.017 0.1423 0.072 Uiso calc R 1 . .
C C37 0.13797(17) -0.0426(3) 0.08225(15) 0.0767(7) Uani d . 1 . .
H H37 0.1384 -0.0317 0.0355 0.092 Uiso calc R 1 . .
C C38 0.07181(17) -0.0875(3) 0.08736(17) 0.0780(8) Uani d . 1 . .
H H38 0.0275 -0.107 0.0442 0.094 Uiso calc R 1 . .
C C39 0.07148(15) -0.1035(3) 0.15642(17) 0.0774(7) Uani d . 1 . .
H H39 0.0269 -0.1343 0.1601 0.093 Uiso calc R 1 . .
C C40 0.13681(14) -0.0741(2) 0.22024(15) 0.0626(6) Uani d . 1 . .
H H40 0.1357 -0.0846 0.2668 0.075 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 0 '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 0.006 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Ni O1 . . 86.28(6) ?
O2 Ni S1 . . 170.14(6) ?
O1 Ni S1 . . 94.92(4) ?
O2 Ni S2 . . 95.67(4) ?
O1 Ni S2 . . 169.62(5) ?
S1 Ni S2 . . 84.91(2) ?
C2 S1 Ni . . 108.33(7) ?
C22 S2 Ni . . 108.40(6) ?
C1 O1 Ni . . 131.73(12) ?
C21 O2 Ni . . 131.10(13) ?
C6 O3 C3 . . 106.39(16) ?
C23 O4 C26 . . 105.89(19) ?
C1 N1 C2 . . 122.99(16) ?
C2 N2 C14 . . 122.98(15) ?
C2 N2 C7 . . 122.04(15) ?
C14 N2 C7 . . 114.77(16) ?
C21 N3 C22 . . 123.70(16) ?
C22 N4 C34 . . 124.04(15) ?
C22 N4 C27 . . 122.13(16) ?
C34 N4 C27 . . 113.82(15) ?
O1 C1 N1 . . 129.82(17) ?
O1 C1 C3 . . 116.43(17) ?
N1 C1 C3 . . 113.68(16) ?
N1 C2 N2 . . 116.65(16) ?
N1 C2 S1 . . 126.82(15) ?
N2 C2 S1 . . 116.34(13) ?
C4 C3 O3 . . 109.47(17) ?
C4 C3 C1 . . 133.14(19) ?
O3 C3 C1 . . 117.37(16) ?
C3 C4 C5 . . 106.6(2) ?
C3 C4 H4 . . 126.7 ?
C5 C4 H4 . . 126.7 ?
C6 C5 C4 . . 106.7(2) ?
C6 C5 H5 . . 126.6 ?
C4 C5 H5 . . 126.6 ?
C5 C6 O3 . . 110.8(2) ?
C5 C6 H6 . . 124.6 ?
O3 C6 H6 . . 124.6 ?
N2 C7 C8 . . 115.16(15) ?
N2 C7 H7A . . 108.5 ?
C8 C7 H7A . . 108.5 ?
N2 C7 H7B . . 108.5 ?
C8 C7 H7B . . 108.5 ?
H7A C7 H7B . . 107.5 ?
C9 C8 C13 . . 118.95(18) ?
C9 C8 C7 . . 120.94(17) ?
C13 C8 C7 . . 119.98(17) ?
C10 C9 C8 . . 120.9(2) ?
C10 C9 H9 . . 119.5 ?
C8 C9 H9 . . 119.5 ?
C9 C10 C11 . . 119.6(2) ?
C9 C10 H10 . . 120.2 ?
C11 C10 H10 . . 120.2 ?
C12 C11 C10 . . 120.2(2) ?
C12 C11 H11 . . 119.9 ?
C10 C11 H11 . . 119.9 ?
C11 C12 C13 . . 119.9(2) ?
C11 C12 H12 . . 120.1 ?
C13 C12 H12 . . 120.1 ?
C8 C13 C12 . . 120.4(2) ?
C8 C13 H13 . . 119.8 ?
C12 C13 H13 . . 119.8 ?
N2 C14 C15 . . 114.88(16) ?
N2 C14 H14A . . 108.5 ?
C15 C14 H14A . . 108.5 ?
N2 C14 H14B . . 108.5 ?
C15 C14 H14B . . 108.5 ?
H14A C14 H14B . . 107.5 ?
C16 C15 C20 . . 118.4(2) ?
C16 C15 C14 . . 123.75(18) ?
C20 C15 C14 . . 117.8(2) ?
C15 C16 C17 . . 120.5(2) ?
C15 C16 H16 . . 119.7 ?
C17 C16 H16 . . 119.7 ?
C18 C17 C16 . . 120.0(3) ?
C18 C17 H17 . . 120 ?
C16 C17 H17 . . 120 ?
C19 C18 C17 . . 119.8(2) ?
C19 C18 H18 . . 120.1 ?
C17 C18 H18 . . 120.1 ?
C20 C19 C18 . . 120.1(3) ?
C20 C19 H19 . . 120 ?
C18 C19 H19 . . 120 ?
C19 C20 C15 . . 121.2(3) ?
C19 C20 H20 . . 119.4 ?
C15 C20 H20 . . 119.4 ?
O2 C21 N3 . . 130.40(18) ?
O2 C21 C23 . . 116.69(16) ?
N3 C21 C23 . . 112.81(17) ?
N3 C22 N4 . . 115.81(16) ?
N3 C22 S2 . . 126.65(14) ?
N4 C22 S2 . . 117.41(14) ?
C24 C23 O4 . . 110.23(19) ?
C24 C23 C21 . . 131.78(19) ?
O4 C23 C21 . . 117.90(17) ?
C23 C24 C25 . . 106.4(2) ?
C23 C24 H24 . . 126.8 ?
C25 C24 H24 . . 126.8 ?
C26 C25 C24 . . 106.6(2) ?
C26 C25 H25 . . 126.7 ?
C24 C25 H25 . . 126.7 ?
C25 C26 O4 . . 110.9(2) ?
C25 C26 H26 . . 124.5 ?
O4 C26 H26 . . 124.5 ?
N4 C27 C28 . . 112.38(16) ?
N4 C27 H27A . . 109.1 ?
C28 C27 H27A . . 109.1 ?
N4 C27 H27B . . 109.1 ?
C28 C27 H27B . . 109.1 ?
H27A C27 H27B . . 107.9 ?
C29 C28 C33 . . 118.8(2) ?
C29 C28 C27 . . 120.63(19) ?
C33 C28 C27 . . 120.6(2) ?
C28 C29 C30 . . 120.7(2) ?
C28 C29 H29 . . 119.7 ?
C30 C29 H29 . . 119.7 ?
C31 C30 C29 . . 120.4(3) ?
C31 C30 H30 . . 119.8 ?
C29 C30 H30 . . 119.8 ?
C32 C31 C30 . . 119.8(3) ?
C32 C31 H31 . . 120.1 ?
C30 C31 H31 . . 120.1 ?
C31 C32 C33 . . 120.3(3) ?
C31 C32 H32 . . 119.8 ?
C33 C32 H32 . . 119.8 ?
C28 C33 C32 . . 120.1(3) ?
C28 C33 H33 . . 119.9 ?
C32 C33 H33 . . 119.9 ?
N4 C34 C35 . . 112.60(16) ?
N4 C34 H34A . . 109.1 ?
C35 C34 H34A . . 109.1 ?
N4 C34 H34B . . 109.1 ?
C35 C34 H34B . . 109.1 ?
H34A C34 H34B . . 107.8 ?
C40 C35 C36 . . 118.4(2) ?
C40 C35 C34 . . 120.16(19) ?
C36 C35 C34 . . 121.42(18) ?
C37 C36 C35 . . 120.4(2) ?
C37 C36 H36 . . 119.8 ?
C35 C36 H36 . . 119.8 ?
C38 C37 C36 . . 120.4(3) ?
C38 C37 H37 . . 119.8 ?
C36 C37 H37 . . 119.8 ?
C39 C38 C37 . . 119.6(3) ?
C39 C38 H38 . . 120.2 ?
C37 C38 H38 . . 120.2 ?
C38 C39 C40 . . 120.3(2) ?
C38 C39 H39 . . 119.9 ?
C40 C39 H39 . . 119.9 ?
C39 C40 C35 . . 120.9(2) ?
C39 C40 H40 . . 119.5 ?
C35 C40 H40 . . 119.5 ?
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
Ni O2 . 1.8645(14) y
Ni O1 . 1.8664(13) y
Ni S1 . 2.1392(6) y
Ni S2 . 2.1444(5) y
S1 C2 . 1.7296(18) ?
S2 C22 . 1.7314(19) ?
O1 C1 . 1.267(2) ?
O2 C21 . 1.264(2) ?
O3 C6 . 1.359(3) ?
O3 C3 . 1.366(2) ?
O4 C23 . 1.360(2) ?
O4 C26 . 1.361(3) ?
N1 C1 . 1.332(2) ?
N1 C2 . 1.338(2) ?
N2 C2 . 1.342(2) ?
N2 C14 . 1.465(2) ?
N2 C7 . 1.475(2) ?
N3 C21 . 1.329(2) ?
N3 C22 . 1.342(2) ?
N4 C22 . 1.343(2) ?
N4 C34 . 1.466(2) ?
N4 C27 . 1.479(2) ?
C1 C3 . 1.457(3) ?
C3 C4 . 1.348(3) ?
C4 C5 . 1.415(3) ?
C4 H4 . 0.93 ?
C5 C6 . 1.325(3) ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
C7 C8 . 1.504(2) ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C8 C9 . 1.377(3) ?
C8 C13 . 1.381(3) ?
C9 C10 . 1.383(3) ?
C9 H9 . 0.93 ?
C10 C11 . 1.376(3) ?
C10 H10 . 0.93 ?
C11 C12 . 1.374(3) ?
C11 H11 . 0.93 ?
C12 C13 . 1.386(3) ?
C12 H12 . 0.93 ?
C13 H13 . 0.93 ?
C14 C15 . 1.510(3) ?
C14 H14A . 0.97 ?
C14 H14B . 0.97 ?
C15 C16 . 1.375(3) ?
C15 C20 . 1.391(3) ?
C16 C17 . 1.394(3) ?
C16 H16 . 0.93 ?
C17 C18 . 1.374(4) ?
C17 H17 . 0.93 ?
C18 C19 . 1.376(5) ?
C18 H18 . 0.93 ?
C19 C20 . 1.370(4) ?
C19 H19 . 0.93 ?
C20 H20 . 0.93 ?
C21 C23 . 1.462(3) ?
C23 C24 . 1.343(3) ?
C24 C25 . 1.416(3) ?
C24 H24 . 0.93 ?
C25 C26 . 1.326(4) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
C27 C28 . 1.510(3) ?
C27 H27A . 0.97 ?
C27 H27B . 0.97 ?
C28 C29 . 1.372(3) ?
C28 C33 . 1.383(3) ?
C29 C30 . 1.387(4) ?
C29 H29 . 0.93 ?
C30 C31 . 1.366(4) ?
C30 H30 . 0.93 ?
C31 C32 . 1.361(4) ?
C31 H31 . 0.93 ?
C32 C33 . 1.397(4) ?
C32 H32 . 0.93 ?
C33 H33 . 0.93 ?
C34 C35 . 1.509(3) ?
C34 H34A . 0.97 ?
C34 H34B . 0.97 ?
C35 C40 . 1.383(3) ?
C35 C36 . 1.384(3) ?
C36 C37 . 1.383(4) ?
C36 H36 . 0.93 ?
C37 C38 . 1.373(4) ?
C37 H37 . 0.93 ?
C38 C39 . 1.370(4) ?
C38 H38 . 0.93 ?
C39 C40 . 1.376(4) ?
C39 H39 . 0.93 ?
C40 H40 . 0.93 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Ni S1 C2 . . . . -13.85(8) ?
S2 Ni S1 C2 . . . . 176.58(7) ?
O2 Ni S2 C22 . . . . -10.43(9) ?
O1 Ni S2 C22 . . . . 90.0(3) ?
S1 Ni S2 C22 . . . . 179.46(7) ?
O2 Ni O1 C1 . . . . -173.40(18) ?
S1 Ni O1 C1 . . . . -3.21(17) ?
S2 Ni O1 C1 . . . . 85.4(3) ?
O1 Ni O2 C21 . . . . -174.92(19) ?
S2 Ni O2 C21 . . . . -5.16(19) ?
Ni O1 C1 N1 . . . . 19.1(3) ?
Ni O1 C1 C3 . . . . -164.31(13) ?
C2 N1 C1 O1 . . . . -10.8(3) ?
C2 N1 C1 C3 . . . . 172.54(16) ?
C1 N1 C2 N2 . . . . 170.64(17) ?
C1 N1 C2 S1 . . . . -14.5(3) ?
C14 N2 C2 N1 . . . . -179.94(16) ?
C7 N2 C2 N1 . . . . 5.6(3) ?
C14 N2 C2 S1 . . . . 4.7(2) ?
C7 N2 C2 S1 . . . . -169.83(13) ?
Ni S1 C2 N1 . . . . 24.97(18) ?
Ni S1 C2 N2 . . . . -160.18(12) ?
C6 O3 C3 C4 . . . . 0.4(2) ?
C6 O3 C3 C1 . . . . 179.04(18) ?
O1 C1 C3 C4 . . . . -176.7(2) ?
N1 C1 C3 C4 . . . . 0.5(3) ?
O1 C1 C3 O3 . . . . 5.1(3) ?
N1 C1 C3 O3 . . . . -177.75(17) ?
O3 C3 C4 C5 . . . . -0.7(3) ?
C1 C3 C4 C5 . . . . -179.0(2) ?
C3 C4 C5 C6 . . . . 0.7(3) ?
C4 C5 C6 O3 . . . . -0.4(3) ?
C3 O3 C6 C5 . . . . 0.0(3) ?
C2 N2 C7 C8 . . . . -107.9(2) ?
C14 N2 C7 C8 . . . . 77.1(2) ?
N2 C7 C8 C9 . . . . 71.4(2) ?
N2 C7 C8 C13 . . . . -112.9(2) ?
C13 C8 C9 C10 . . . . -0.8(3) ?
C7 C8 C9 C10 . . . . 175.0(2) ?
C8 C9 C10 C11 . . . . 0.0(4) ?
C9 C10 C11 C12 . . . . 0.8(4) ?
C10 C11 C12 C13 . . . . -0.7(4) ?
C9 C8 C13 C12 . . . . 0.8(3) ?
C7 C8 C13 C12 . . . . -175.0(2) ?
C11 C12 C13 C8 . . . . -0.1(4) ?
C2 N2 C14 C15 . . . . -87.8(2) ?
C7 N2 C14 C15 . . . . 87.0(2) ?
N2 C14 C15 C16 . . . . 8.0(3) ?
N2 C14 C15 C20 . . . . -172.23(18) ?
C20 C15 C16 C17 . . . . 0.8(3) ?
C14 C15 C16 C17 . . . . -179.4(2) ?
C15 C16 C17 C18 . . . . -1.0(4) ?
C16 C17 C18 C19 . . . . 0.4(4) ?
C17 C18 C19 C20 . . . . 0.2(4) ?
C18 C19 C20 C15 . . . . -0.4(4) ?
C16 C15 C20 C19 . . . . -0.1(3) ?
C14 C15 C20 C19 . . . . -179.9(2) ?
Ni O2 C21 N3 . . . . 17.7(3) ?
Ni O2 C21 C23 . . . . -166.36(15) ?
C22 N3 C21 O2 . . . . -8.0(3) ?
C22 N3 C21 C23 . . . . 175.98(18) ?
C21 N3 C22 N4 . . . . 169.86(18) ?
C21 N3 C22 S2 . . . . -14.4(3) ?
C34 N4 C22 N3 . . . . 177.04(17) ?
C27 N4 C22 N3 . . . . -2.3(3) ?
C34 N4 C22 S2 . . . . 0.8(3) ?
C27 N4 C22 S2 . . . . -178.49(14) ?
Ni S2 C22 N3 . . . . 21.39(19) ?
Ni S2 C22 N4 . . . . -162.87(13) ?
C26 O4 C23 C24 . . . . -0.3(3) ?
C26 O4 C23 C21 . . . . -177.2(2) ?
O2 C21 C23 C24 . . . . -171.6(2) ?
N3 C21 C23 C24 . . . . 5.1(3) ?
O2 C21 C23 O4 . . . . 4.6(3) ?
N3 C21 C23 O4 . . . . -178.80(18) ?
O4 C23 C24 C25 . . . . 0.3(3) ?
C21 C23 C24 C25 . . . . 176.7(2) ?
C23 C24 C25 C26 . . . . -0.2(3) ?
C24 C25 C26 O4 . . . . 0.0(4) ?
C23 O4 C26 C25 . . . . 0.2(3) ?
C22 N4 C27 C28 . . . . 102.7(2) ?
C34 N4 C27 C28 . . . . -76.7(2) ?
N4 C27 C28 C29 . . . . -58.2(3) ?
N4 C27 C28 C33 . . . . 124.0(2) ?
C33 C28 C29 C30 . . . . -0.7(4) ?
C27 C28 C29 C30 . . . . -178.5(3) ?
C28 C29 C30 C31 . . . . 1.0(5) ?
C29 C30 C31 C32 . . . . -0.6(5) ?
C30 C31 C32 C33 . . . . -0.1(5) ?
C29 C28 C33 C32 . . . . 0.0(4) ?
C27 C28 C33 C32 . . . . 177.8(2) ?
C31 C32 C33 C28 . . . . 0.4(4) ?
C22 N4 C34 C35 . . . . 101.7(2) ?
C27 N4 C34 C35 . . . . -78.9(2) ?
N4 C34 C35 C40 . . . . 110.8(2) ?
N4 C34 C35 C36 . . . . -69.8(2) ?
C40 C35 C36 C37 . . . . -0.3(3) ?
C34 C35 C36 C37 . . . . -179.7(2) ?
C35 C36 C37 C38 . . . . 0.1(4) ?
C36 C37 C38 C39 . . . . -0.1(4) ?
C37 C38 C39 C40 . . . . 0.3(4) ?
C38 C39 C40 C35 . . . . -0.6(4) ?
C36 C35 C40 C39 . . . . 0.6(4) ?
C34 C35 C40 C39 . . . . 180.0(2) ?
