##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2001-02-14
_journal_date_accepted     2001-03-29
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2001
_journal_volume     57
_journal_issue      6
_journal_page_first     717
_journal_page_last     718
_journal_paper_category     FM
_publ_contact_author_name     'Prof.Fun Hoong Kun'
_publ_contact_author_address
;
      X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      MALAYSIA
;
_publ_contact_author_email     'hkfun@usm.my'
_publ_contact_author_fax     '6 04 6571950'
_publ_contact_author_phone     '6 04 6577888  Ext. 3690'
_publ_section_title
;
Bis[bis(O,O'-p-tolyldithiophosphato-S,S')](1,10-phenanthroline)nickel(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Hao, Qingli' ?
;     Materials Chemistry Laboratory
      Nanjing University of Science & Technology
      Nanjing, 210094, People's Republic of China
;
    'Fun, Hoong-Kun' ?
;     X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      Malaysia
;
    'Chantrapromma, Suchada'
;     Permanent address: Department of Chemistry
      Prince of Songkla University
      Hat-Yai, Songkhla 90112
      Thailand.
;
;     X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      Malaysia
;
    'Razak, Ibrahim Abdul' ?
;     X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      Malaysia
;
    'Jian, Fangfang' ?
;     Materials Chemistry Laboratory
      Nanjing University of Science & Technology
      Nanjing, 210094, People's Republic of China
;
    'Yang, Xujie' ?
;     Materials Chemistry Laboratory
      Nanjing University of Science & Technology
      Nanjing, 210094, People's Republic of China
;
    'Lu, Lude' ?
;     Materials Chemistry Laboratory
      Nanjing University of Science & Technology
      Nanjing, 210094, People's Republic of China
;
    'Wang, Xin' ?
;     Materials Chemistry Laboratory
      Nanjing University of Science & Technology
      Nanjing, 210094, People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C40 H36 N2 Ni O4 P2 S4'
_chemical_formula_sum     'C40 H36 N2 Ni O4 P2 S4'
_chemical_formula_iupac     '[Ni(C14 H14 O2 PS2 )2 (C12 H8 N2 )]'
_chemical_formula_weight     857.60
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     P-1
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     11.1819(2)
_cell_length_b     12.0934(2)
_cell_length_c     17.2860(2)
_cell_angle_alpha     107.6930(10)
_cell_angle_beta     96.3490(10)
_cell_angle_gamma     109.8960(10)
_cell_volume     2033.41(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     8192
_cell_measurement_theta_min     1.27
_cell_measurement_theta_max     28.34
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'prismatic slab'
_exptl_crystal_colour     green
_exptl_crystal_size_max      .40
_exptl_crystal_size_mid      .24
_exptl_crystal_size_min      .16
_exptl_crystal_density_diffrn     1.401
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     888
_exptl_absorpt_coefficient_mu      .804
_exptl_absorpt_correction_type     empirical
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min      .7393
_exptl_absorpt_correction_T_max      .8822
_exptl_special_details
;
The data collection covered over a hemisphere of reciprocal space by a
combination of three sets of exposures; each set had a different φ angle (0,
88 and 180°) for the crystal and each exposure of 30s covered 0.3° in ω.
The crystal-to-detector distance was 4 cm and the detector swing angle was
-35°. Crystal decay was monitored by repeating fifty initial frames at the
end of data collection and analysing the intensity of duplicate reflections,
and was found  to be negligible.
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     8.33
_diffrn_reflns_number     11570
_diffrn_reflns_av_R_equivalents      .0552
_diffrn_reflns_av_sigmaI/netI      .0953
_diffrn_reflns_theta_min     1.27
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max      .980
_diffrn_measured_fraction_theta_full      .980
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     negligible
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     7040
_reflns_number_gt     5007
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0663
_refine_ls_R_factor_gt      .0482
_refine_ls_wR_factor_ref      .1198
_refine_ls_goodness_of_fit_ref      .927
_refine_ls_restrained_S_all      .927
_refine_ls_number_reflns     7040
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0346P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max      .001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .399
_refine_diff_density_min      -.771
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'SMART (Siemens, 1996)'
_computing_cell_refinement     'SAINT (Siemens, 1996)'
_computing_data_reduction     'SAINT and SADABS (Sheldrick, 1996)'
_computing_structure_solution     'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement     SHELXTL
_computing_molecular_graphics     SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 1990)
;
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
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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
    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_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
    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) ?
