#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/20/2012048.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_2012048
loop_
_publ_author_name
'Hao, Qingli'
'Fun, Hoong-Kun'
'Chantrapromma, Suchada'
'Razak, Ibrahim Abdul'
'Jian, Fangfang'
'Yang, Xujie'
'Lu, Lude'
'Wang, Xin'
_publ_section_title
Bis(O,O'-di-p-tolyldithiophosphato-S,S')(1,10-phenanthroline-N,N')nickel(II)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              717
_journal_page_last               718
_journal_paper_doi               10.1107/S0108270101005522
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni(C14 H14 O2 PS2 )2 (C12 H8 N2 )]'
_chemical_formula_moiety         'C40 H36 N2 Ni O4 P2 S4'
_chemical_formula_sum            'C40 H36 N2 Ni O4 P2 S4'
_chemical_formula_weight         857.60
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.6930(10)
_cell_angle_beta                 96.3490(10)
_cell_angle_gamma                109.8960(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1819(2)
_cell_length_b                   12.0934(2)
_cell_length_c                   17.2860(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.27
_cell_volume                     2033.41(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 1996)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .980
_diffrn_measured_fraction_theta_max .980
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0552
_diffrn_reflns_av_sigmaI/netI    .0953
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11570
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .804
_exptl_absorpt_correction_T_max  .8822
_exptl_absorpt_correction_T_min  .7393
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic slab'
_exptl_crystal_F_000             888
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .16
_refine_diff_density_max         .399
_refine_diff_density_min         -.771
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .927
_refine_ls_R_factor_all          .0663
_refine_ls_R_factor_gt           .0482
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0346P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1198
_reflns_number_gt                5007
_reflns_number_total             7040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sk1464.cif
_cod_data_source_block           I
_cod_original_cell_volume        2033.41(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012048
_cod_database_fobs_code          2012048
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
Ni .29533(4) .70430(4) .16483(3) .03391(13) Uani d . 1 . . Ni
S1 .09570(8) .75388(9) .15222(6) .0478(2) Uani d . 1 . . S
S2 .40427(8) .93569(8) .19900(6) .0461(2) Uani d . 1 . . S
S3 .30823(9) .72581(8) .31618(6) .0437(2) Uani d . 1 . . S
S4 .17047(9) .47849(8) .14194(6) .0444(2) Uani d . 1 . . S
P1 .22416(9) .92994(9) .18729(6) .0437(2) Uani d . 1 . . P
P2 .18567(8) .54798(8) .26329(6) .0363(2) Uani d . 1 . . P
O1 .2063(3) 1.0246(2) .26863(17) .0556(7) Uani d . 1 . . O
O2 .1939(3) 1.0043(2) .12992(17) .0575(7) Uani d . 1 . . O
O3 .0407(2) .5264(2) .27659(14) .0435(6) Uani d . 1 . . O
O4 .2121(2) .4583(2) .30985(15) .0443(6) Uani d . 1 . . O
N1 .2966(2) .6630(3) .03899(17) .0380(6) Uani d . 1 . . N
N2 .4784(3) .6947(3) .16719(18) .0398(7) Uani d . 1 . . N
C1 .2034(4) .6413(3) -.0253(2) .0515(9) Uani d . 1 . . C
H1A .1228 .6401 -.0157 .062 Uiso calc R 1 . . H
C2 .2210(5) .6201(4) -.1064(3) .0678(12) Uani d . 1 . . C
H2A .1533 .6055 -.1495 .081 Uiso calc R 1 . . H
C3 .3370(5) .6210(4) -.1218(3) .0707(12) Uani d . 1 . . C
H3A .3496 .6078 -.1757 .085 Uiso calc R 1 . . H
C4 .4399(4) .6421(3) -.0558(2) .0520(9) Uani d . 1 . . C
C5 .5665(5) .6441(4) -.0654(3) .0674(12) Uani d . 1 . . C
H5A .5847 .6302 -.1179 .081 Uiso calc R 1 . . H
C6 .6587(4) .6656(4) .0002(3) .0690(12) Uani d . 1 . . C
H6A .7401 .6670 -.0078 .083 Uiso calc R 1 . . H
C7 .6357(4) .6861(3) .0816(3) .0526(10) Uani d . 1 . . C
C8 .7294(4) .7098(4) .1532(3) .0735(13) Uani d . 1 . . C
H8A .8137 .7165 .1495 .088 Uiso calc R 1 . . H
C9 .6952(4) .7225(5) .2267(3) .0766(14) Uani d . 1 . . C
H9A .7560 .7376 .2740 .092 Uiso calc R 1 . . H
C10 .5684(4) .7130(4) .2324(3) .0604(11) Uani d . 1 . . C
H10A .5462 .7196 .2834 .073 Uiso calc R 1 . . H
C11 .5121(3) .6824(3) .0931(2) .0392(8) Uani d . 1 . . C
C12 .4133(3) .6617(3) .0230(2) .0375(8) Uani d . 1 . . C
C13 .2331(4) 1.0160(3) .3482(3) .0514(10) Uani d . 1 . . C
C14 .1318(4) .9501(4) .3750(3) .0673(12) Uani d . 1 . . C
H14A .0473 .9083 .3410 .081 Uiso calc R 1 . . H
C15 .1588(5) .9474(4) .4553(3) .0771(14) Uani d . 1 . . C
H15A .0901 .9040 .4745 .093 Uiso calc R 1 . . H
C16 .2827(5) 1.0064(4) .5068(3) .0762(14) Uani d . 1 . . C
C17 .3817(5) 1.0745(4) .4778(3) .0785(14) Uani d . 1 . . C
H17A .4661 1.1176 .5118 .094 Uiso calc R 1 . . H
C18 .3572(4) 1.0799(4) .3987(3) .0682(12) Uani d . 1 . . C
H18A .4247 1.1266 .3802 .082 Uiso calc R 1 . . H
C19 .3105(6) .9925(5) .5903(3) .119(2) Uani d . 1 . . C
H19A .3951 1.0550 .6230 .179 Uiso calc R 1 . . H
H19B .3093 .9097 .5813 .179 Uiso calc R 1 . . H
H19C .2448 1.0039 .6195 .179 Uiso calc R 1 . . H
C20 .1950(4) .9678(4) .0447(3) .0516(10) Uani d . 1 . . C
C21 .3091(4) 1.0147(4) .0216(3) .0660(12) Uani d . 1 . . C
H21A .3870 1.0647 .0621 .079 Uiso calc R 1 . . H
C22 .3083(5) .9875(5) -.0624(3) .0795(14) Uani d . 1 . . C
H22A .3866 1.0178 -.0778 .095 Uiso calc R 1 . . H
C23 .1939(6) .9165(5) -.1233(3) .0831(15) Uani d . 1 . . C
C24 .0817(5) .8697(5) -.0982(3) .0899(17) Uani d . 1 . . C
H24A .0040 .8189 -.1388 .108 Uiso calc R 1 . . H
C25 .0787(4) .8947(5) -.0145(3) .0754(14) Uani d . 1 . . C
H25A .0007 .8629 .0009 .091 Uiso calc R 1 . . H
C26 .1919(8) .8898(7) -.2152(3) .143(3) Uani d . 1 . . C
H26A .1078 .8781 -.2446 .214 Uiso calc R 1 . . H
H26B .2078 .8147 -.2382 .214 Uiso calc R 1 . . H
H26C .2587 .9598 -.2209 .214 Uiso calc R 1 . . H
C27 .0116(3) .5843(3) .3511(2) .0385(8) Uani d . 1 . . C
C28 .0737(4) .5969(4) .4288(2) .0547(10) Uani d . 1 . . C
H28A .1425 .5711 .4342 .066 Uiso calc R 1 . . H
C29 .0324(4) .6484(4) .4982(2) .0538(10) Uani d . 1 . . C
H29A .0749 .6572 .5504 .065 Uiso calc R 1 . . H
C30 -.0695(4) .6869(3) .4926(2) .0493(9) Uani d . 1 . . C
C31 -.1304(4) .6740(4) .4138(3) .0563(10) Uani d . 1 . . C
H31A -.1993 .6997 .4080 .068 Uiso calc R 1 . . H
C32 -.0888(3) .6230(4) .3435(2) .0488(9) Uani d . 1 . . C
H32A -.1297 .6154 .2911 .059 Uiso calc R 1 . . H
C33 -.1137(4) .7421(4) .5693(3) .0738(13) Uani d . 1 . . C
H33A -.1926 .7527 .5527 .111 Uiso calc R 1 . . H
H33B -.0466 .8227 .6043 .111 Uiso calc R 1 . . H
H33C -.1299 .6861 .5997 .111 Uiso calc R 1 . . H
C34 .3278(3) .4367(3) .3182(2) .0409(8) Uani d . 1 . . C
C35 .4315(4) .5172(4) .3859(3) .0568(10) Uani d . 1 . . C
H35A .4294 .5905 .4225 .068 Uiso calc R 1 . . H
C36 .5393(4) .4866(4) .3982(3) .0672(12) Uani d . 1 . . C
H36A .6100 .5413 .4433 .081 Uiso calc R 1 . . H
C37 .5450(4) .3785(4) .3460(3) .0577(11) Uani d . 1 . . C
C38 .4387(4) .2994(4) .2785(3) .0543(10) Uani d . 1 . . C
H38A .4404 .2257 .2421 .065 Uiso calc R 1 . . H
C39 .3303(3) .3279(3) .2643(2) .0471(9) Uani d . 1 . . C
H39A .2600 .2739 .2188 .057 Uiso calc R 1 . . H
C40 .6608(4) .3426(5) .3621(4) .0944(18) Uani d . 1 . . C
H40A .6310 .2523 .3430 .142 Uiso calc R 1 . . H
H40B .7008 .3784 .4209 .142 Uiso calc R 1 . . H
H40C .7238 .3746 .3325 .142 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni .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_publ_flag
N1 Ni N2 79.80(10) yes
N1 Ni S2 92.65(8) ?
N2 Ni S2 88.45(8) ?
N1 Ni S4 92.44(8) ?
N2 Ni S4 96.59(8) ?
S2 Ni S4 173.40(3) ?
N1 Ni S1 94.54(8) ?
N2 Ni S1 167.94(8) ?
S2 Ni S1 81.13(3) yes
S4 Ni S1 94.27(3) ?
N1 Ni S3 170.38(8) ?
N2 Ni S3 93.34(8) ?
S2 Ni S3 93.92(3) ?
S4 Ni S3 81.57(3) yes
S1 Ni S3 93.42(3) ?
P1 S1 Ni 83.94(4) ?
P1 S2 Ni 84.42(4) ?
P2 S3 Ni 81.58(4) ?
P2 S4 Ni 82.60(4) ?
O1 P1 O2 92.49(14) ?
O1 P1 S1 113.40(11) ?
O2 P1 S1 113.96(11) ?
O1 P1 S2 112.80(11) ?
O2 P1 S2 112.86(11) ?
S1 P1 S2 110.37(6) yes
O3 P2 O4 96.81(12) ?
O3 P2 S3 112.61(10) ?
O4 P2 S3 113.76(10) ?
O3 P2 S4 107.37(10) ?
O4 P2 S4 112.28(10) ?
S3 P2 S4 112.81(5) yes
C13 O1 P1 121.3(2) ?
C20 O2 P1 122.7(2) ?
C27 O3 P2 125.1(2) ?
C34 O4 P2 124.30(19) ?
C1 N1 C12 117.4(3) ?
C1 N1 Ni 129.6(2) ?
C12 N1 Ni 113.0(2) ?
C10 N2 C11 117.8(3) ?
C10 N2 Ni 128.8(3) ?
C11 N2 Ni 112.9(2) ?
N1 C1 C2 123.0(4) ?
N1 C1 H1A 118.5 ?
C2 C1 H1A 118.5 ?
C3 C2 C1 119.6(4) ?
C3 C2 H2A 120.2 ?
C1 C2 H2A 120.2 ?
C2 C3 C4 120.0(4) ?
C2 C3 H3A 120.0 ?
C4 C3 H3A 120.0 ?
C12 C4 C3 116.4(4) ?
C12 C4 C5 119.0(4) ?
C3 C4 C5 124.6(4) ?
C6 C5 C4 121.0(4) ?
C6 C5 H5A 119.5 ?
C4 C5 H5A 119.5 ?
C5 C6 C7 121.8(4) ?
C5 C6 H6A 119.1 ?
C7 C6 H6A 119.1 ?
C11 C7 C8 116.8(4) ?
C11 C7 C6 118.9(4) ?
C8 C7 C6 124.3(4) ?
C9 C8 C7 119.4(4) ?
C9 C8 H8A 120.3 ?
C7 C8 H8A 120.3 ?
C8 C9 C10 120.3(4) ?
C8 C9 H9A 119.9 ?
C10 C9 H9A 119.9 ?
N2 C10 C9 122.3(4) ?
N2 C10 H10A 118.8 ?
C9 C10 H10A 118.8 ?
N2 C11 C7 123.4(3) ?
N2 C11 C12 117.1(3) ?
C7 C11 C12 119.5(3) ?
N1 C12 C4 123.6(3) ?
N1 C12 C11 116.6(3) ?
C4 C12 C11 119.8(3) ?
C14 C13 C18 121.2(4) ?
C14 C13 O1 118.7(4) ?
C18 C13 O1 120.0(3) ?
C13 C14 C15 118.0(4) ?
C13 C14 H14A 121.0 ?
C15 C14 H14A 121.0 ?
C16 C15 C14 122.7(4) ?
C16 C15 H15A 118.7 ?
C14 C15 H15A 118.7 ?
C15 C16 C17 117.3(4) ?
C15 C16 C19 121.3(4) ?
C17 C16 C19 121.3(5) ?
C16 C17 C18 121.1(5) ?
C16 C17 H17A 119.4 ?
C18 C17 H17A 119.4 ?
C13 C18 C17 119.6(4) ?
C13 C18 H18A 120.2 ?
C17 C18 H18A 120.2 ?
C16 C19 H19A 109.5 ?
C16 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
C16 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
C21 C20 C25 120.7(4) ?
C21 C20 O2 119.7(4) ?
C25 C20 O2 119.3(4) ?
C20 C21 C22 119.9(4) ?
C20 C21 H21A 120.1 ?
C22 C21 H21A 120.1 ?
C23 C22 C21 121.1(5) ?
C23 C22 H22A 119.4 ?
C21 C22 H22A 119.4 ?
C24 C23 C22 117.6(5) ?
C24 C23 C26 121.0(5) ?
C22 C23 C26 121.4(5) ?
C23 C24 C25 122.9(5) ?
C23 C24 H24A 118.6 ?
C25 C24 H24A 118.6 ?
C20 C25 C24 117.8(4) ?
C20 C25 H25A 121.1 ?
C24 C25 H25A 121.1 ?
C23 C26 H26A 109.5 ?
C23 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C23 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
C32 C27 C28 120.1(3) ?
C32 C27 O3 116.2(3) ?
C28 C27 O3 123.5(3) ?
C29 C28 C27 119.2(4) ?
C29 C28 H28A 120.4 ?
C27 C28 H28A 120.4 ?
C30 C29 C28 122.1(3) ?
C30 C29 H29A 119.0 ?
C28 C29 H29A 119.0 ?
C29 C30 C31 117.8(4) ?
C29 C30 C33 121.2(4) ?
C31 C30 C33 120.9(4) ?
C30 C31 C32 120.5(4) ?
C30 C31 H31A 119.8 ?
C32 C31 H31A 119.8 ?
C27 C32 C31 120.2(3) ?
C27 C32 H32A 119.9 ?
C31 C32 H32A 119.9 ?
C30 C33 H33A 109.5 ?
C30 C33 H33B 109.5 ?
H33A C33 H33B 109.5 ?
C30 C33 H33C 109.5 ?
H33A C33 H33C 109.5 ?
H33B C33 H33C 109.5 ?
C39 C34 C35 120.8(3) ?
C39 C34 O4 119.3(3) ?
C35 C34 O4 119.5(3) ?
C34 C35 C36 118.7(4) ?
C34 C35 H35A 120.7 ?
C36 C35 H35A 120.7 ?
C37 C36 C35 122.2(4) ?
C37 C36 H36A 118.9 ?
C35 C36 H36A 118.9 ?
C36 C37 C38 117.6(3) ?
C36 C37 C40 121.9(4) ?
C38 C37 C40 120.5(4) ?
C39 C38 C37 121.5(4) ?
C39 C38 H38A 119.2 ?
C37 C38 H38A 119.2 ?
C34 C39 C38 119.2(3) ?
C34 C39 H39A 120.4 ?
C38 C39 H39A 120.4 ?
C37 C40 H40A 109.5 ?
C37 C40 H40B 109.5 ?
H40A C40 H40B 109.5 ?
C37 C40 H40C 109.5 ?
H40A C40 H40C 109.5 ?
H40B C40 H40C 109.5 ?
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 N1 . 2.082(3) yes
Ni N2 . 2.086(3) yes
Ni S2 . 2.4860(10) yes
Ni S4 . 2.4880(10) yes
Ni S1 . 2.5050(10) yes
Ni S3 . 2.5320(10) yes
S1 P1 . 1.9760(10) yes
S2 P1 . 1.9770(10) yes
S3 P2 . 1.9650(10) yes
S4 P2 . 1.9720(10) yes
P1 O1 . 1.602(3) ?
P1 O2 . 1.607(2) ?
P2 O3 . 1.607(2) ?
P2 O4 . 1.615(2) ?
O1 C13 . 1.417(4) yes
O2 C20 . 1.406(4) yes
O3 C27 . 1.398(4) yes
O4 C34 . 1.405(4) yes
N1 C1 . 1.330(4) ?
N1 C12 . 1.367(4) ?
N2 C10 . 1.334(4) ?
N2 C11 . 1.354(4) ?
C1 C2 . 1.395(5) ?
C1 H1A . .9300 ?
C2 C3 . 1.350(6) ?
C2 H2A . .9300 ?
C3 C4 . 1.423(6) ?
C3 H3A . .9300 ?
C4 C12 . 1.394(5) ?
C4 C5 . 1.436(6) ?
C5 C6 . 1.340(6) ?
C5 H5A . .9300 ?
C6 C7 . 1.421(6) ?
C6 H6A . .9300 ?
C7 C11 . 1.405(5) ?
C7 C8 . 1.417(6) ?
C8 C9 . 1.348(6) ?
C8 H8A . .9300 ?
C9 C10 . 1.399(6) ?
C9 H9A . .9300 ?
C10 H10A . .9300 ?
C11 C12 . 1.443(5) ?
C13 C14 . 1.364(5) ?
C13 C18 . 1.370(5) ?
C14 C15 . 1.399(6) ?
C14 H14A . .9300 ?
C15 C16 . 1.375(6) ?
C15 H15A . .9300 ?
C16 C17 . 1.382(6) ?
C16 C19 . 1.514(6) ?
C17 C18 . 1.390(6) ?
C17 H17A . .9300 ?
C18 H18A . .9300 ?
C19 H19A . .9600 ?
C19 H19B . .9600 ?
C19 H19C . .9600 ?
C20 C21 . 1.367(6) ?
C20 C25 . 1.375(5) ?
C21 C22 . 1.386(6) ?
C21 H21A . .9300 ?
C22 C23 . 1.373(6) ?
C22 H22A . .9300 ?
C23 C24 . 1.367(7) ?
C23 C26 . 1.518(7) ?
C24 C25 . 1.392(7) ?
C24 H24A . .9300 ?
C25 H25A . .9300 ?
C26 H26A . .9600 ?
C26 H26B . .9600 ?
C26 H26C . .9600 ?
C27 C32 . 1.364(5) ?
C27 C28 . 1.380(5) ?
C28 C29 . 1.380(5) ?
C28 H28A . .9300 ?
C29 C30 . 1.374(5) ?
C29 H29A . .9300 ?
C30 C31 . 1.392(5) ?
C30 C33 . 1.511(5) ?
C31 C32 . 1.392(5) ?
C31 H31A . .9300 ?
C32 H32A . .9300 ?
C33 H33A . .9600 ?
C33 H33B . .9600 ?
C33 H33C . .9600 ?
C34 C39 . 1.374(5) ?
C34 C35 . 1.378(5) ?
C35 C36 . 1.389(6) ?
C35 H35A . .9300 ?
C36 C37 . 1.371(6) ?
C36 H36A . .9300 ?
C37 C38 . 1.389(5) ?
C37 C40 . 1.523(5) ?
C38 C39 . 1.385(5) ?
C38 H38A . .9300 ?
C39 H39A . .9300 ?
C40 H40A . .9600 ?
C40 H40B . .9600 ?
C40 H40C . .9600 ?
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
N1 Ni S1 P1 -94.46(8)
N2 Ni S1 P1 -33.1(4)
S2 Ni S1 P1 -2.49(4)
S4 Ni S1 P1 172.74(4)
S3 Ni S1 P1 90.95(4)
N1 Ni S2 P1 96.67(8)
N2 Ni S2 P1 176.38(8)
S1 Ni S2 P1 2.48(4)
S3 Ni S2 P1 -90.37(4)
N2 Ni S3 P2 -103.97(8)
S2 Ni S3 P2 167.35(4)
S4 Ni S3 P2 -7.80(4)
S1 Ni S3 P2 86.02(4)
N1 Ni S4 P2 -179.82(8)
N2 Ni S4 P2 100.17(8)
S1 Ni S4 P2 -85.08(4)
S3 Ni S4 P2 7.75(4)
Ni S1 P1 O1 -124.37(11)
Ni S1 P1 O2 131.50(12)
Ni S1 P1 S2 3.30(6)
Ni S2 P1 O1 124.67(11)
Ni S2 P1 O2 -132.12(12)
Ni S2 P1 S1 -3.32(6)
Ni S3 P2 O3 -111.14(10)
Ni S3 P2 O4 139.98(10)
Ni S3 P2 S4 10.59(5)
Ni S4 P2 O3 113.89(10)
Ni S4 P2 O4 -140.89(9)
Ni S4 P2 S3 -10.75(5)
O2 P1 O1 C13 -174.2(3)
S1 P1 O1 C13 68.3(3)
S2 P1 O1 C13 -58.0(3)
O1 P1 O2 C20 179.4(3)
S1 P1 O2 C20 -63.6(3)
S2 P1 O2 C20 63.3(3)
O4 P2 O3 C27 77.9(3)
S3 P2 O3 C27 -41.4(3)
S4 P2 O3 C27 -166.2(2)
O3 P2 O4 C34 179.3(3)
S3 P2 O4 C34 -62.3(3)
S4 P2 O4 C34 67.3(3)
N2 Ni N1 C1 176.4(3)
S2 Ni N1 C1 -95.7(3)
S4 Ni N1 C1 80.1(3)
S1 Ni N1 C1 -14.4(3)
N2 Ni N1 C12 -5.2(2)
S2 Ni N1 C12 82.7(2)
S4 Ni N1 C12 -101.5(2)
S1 Ni N1 C12 164.0(2)
N1 Ni N2 C10 178.8(3)
S2 Ni N2 C10 85.9(3)
S4 Ni N2 C10 -89.9(3)
S1 Ni N2 C10 116.0(4)
S3 Ni N2 C10 -8.0(3)
N1 Ni N2 C11 7.0(2)
S2 Ni N2 C11 -86.0(2)
S4 Ni N2 C11 98.3(2)
S1 Ni N2 C11 -55.8(5)
S3 Ni N2 C11 -179.8(2)
C12 N1 C1 C2 -1.3(5)
Ni N1 C1 C2 177.1(3)
N1 C1 C2 C3 .2(6)
C1 C2 C3 C4 .6(7)
C2 C3 C4 C12 -.3(6)
C2 C3 C4 C5 179.5(4)
C12 C4 C5 C6 -.7(6)
C3 C4 C5 C6 179.5(4)
C4 C5 C6 C7 .6(7)
C5 C6 C7 C11 .7(6)
C5 C6 C7 C8 -179.7(4)
C11 C7 C8 C9 2.5(6)
C6 C7 C8 C9 -177.1(4)
C7 C8 C9 C10 -.3(7)
C11 N2 C10 C9 1.5(6)
Ni N2 C10 C9 -170.0(3)
C8 C9 C10 N2 -1.8(7)
C10 N2 C11 C7 .9(5)
Ni N2 C11 C7 173.7(3)
C10 N2 C11 C12 179.5(3)
Ni N2 C11 C12 -7.7(4)
C8 C7 C11 N2 -2.9(5)
C6 C7 C11 N2 176.7(3)
C8 C7 C11 C12 178.6(3)
C6 C7 C11 C12 -1.8(5)
C1 N1 C12 C4 1.7(5)
Ni N1 C12 C4 -176.9(2)
C1 N1 C12 C11 -178.6(3)
Ni N1 C12 C11 2.8(3)
C3 C4 C12 N1 -.9(5)
C5 C4 C12 N1 179.3(3)
C3 C4 C12 C11 179.3(3)
C5 C4 C12 C11 -.5(5)
N2 C11 C12 N1 3.3(4)
C7 C11 C12 N1 -178.0(3)
N2 C11 C12 C4 -176.9(3)
C7 C11 C12 C4 1.7(5)
P1 O1 C13 C14 -96.1(4)
P1 O1 C13 C18 88.1(4)
C18 C13 C14 C15 -1.3(6)
O1 C13 C14 C15 -177.1(4)
C13 C14 C15 C16 -1.1(7)
C14 C15 C16 C17 2.6(7)
C14 C15 C16 C19 -174.8(5)
C15 C16 C17 C18 -1.8(7)
C19 C16 C17 C18 175.5(5)
C14 C13 C18 C17 2.1(7)
O1 C13 C18 C17 177.7(4)
C16 C17 C18 C13 -.4(7)
P1 O2 C20 C21 -88.8(4)
P1 O2 C20 C25 97.2(4)
C25 C20 C21 C22 -.6(6)
O2 C20 C21 C22 -174.5(3)
C20 C21 C22 C23 1.7(7)
C21 C22 C23 C24 -2.4(7)
C21 C22 C23 C26 178.1(5)
C22 C23 C24 C25 2.3(8)
C26 C23 C24 C25 -178.2(5)
C21 C20 C25 C24 .4(6)
O2 C20 C25 C24 174.3(4)
C23 C24 C25 C20 -1.3(7)
P2 O3 C27 C32 140.0(3)
P2 O3 C27 C28 -43.6(4)
C32 C27 C28 C29 .4(5)
O3 C27 C28 C29 -175.9(3)
C27 C28 C29 C30 .4(6)
C28 C29 C30 C31 -.8(6)
C28 C29 C30 C33 179.6(4)
C29 C30 C31 C32 .3(5)
C33 C30 C31 C32 180.0(4)
C28 C27 C32 C31 -.8(5)
O3 C27 C32 C31 175.7(3)
C30 C31 C32 C27 .5(6)
P2 O4 C34 C39 -99.4(3)
P2 O4 C34 C35 88.1(4)
C39 C34 C35 C36 .5(6)
O4 C34 C35 C36 172.9(3)
C34 C35 C36 C37 -.9(6)
C35 C36 C37 C38 .8(6)
C35 C36 C37 C40 -177.2(4)
C36 C37 C38 C39 -.3(6)
C40 C37 C38 C39 177.8(4)
C35 C34 C39 C38 .0(5)
O4 C34 C39 C38 -172.5(3)
C37 C38 C39 C34 -.1(5)
