#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/67/2216772.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_2216772
loop_
_publ_author_name
'Chun-lin Ni'
'Jia-rong Zhou'
'Yong Hou'
_publ_section_title
;
 Bis[1-(3-cyanobenzyl)triphenylphosphonium]
 bis(1,2-dicyanoethene-1,2-dithiolato-κ²S,S')nickelate(II)
;
_journal_coeditor_code           SJ2398
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2904
_journal_page_last               m2904
_journal_paper_doi               10.1107/S160053680705430X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C26 H21 N P)2 [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         '2(C26 H21 N P +), C8 N4 Ni S4 2-'
_chemical_formula_sum            'C60 H42 N6 Ni P2 S4'
_chemical_formula_weight         1095.89
_chemical_name_systematic
;
Bis[1-(3-cyanobenzyl)triphenylphosphonium] bis(1,2-dicyanoethene-1,2-
dithiolato-κ²S,S')nickelate(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           SHELXL2000
_cell_angle_alpha                90.00
_cell_angle_beta                 108.785(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.158(4)
_cell_length_b                   14.956(3)
_cell_length_c                   19.598(4)
_cell_measurement_reflns_used    957
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.89
_cell_measurement_theta_min      2.55
_cell_volume                     5316.2(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25624
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.9116
_exptl_absorpt_correction_T_min  0.8339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         9356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0541P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                6235
_reflns_number_total             9356
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2398.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5316.3(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216772
_cod_database_fobs_code          2216772
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
Ni Ni1 0.5000 0.0000 1.0000 0.05280(19) Uani d S 1
Ni Ni2 1.0000 0.0000 1.0000 0.05428(19) Uani d S 1
C C1 0.42984(18) 0.1858(2) 0.98368(18) 0.0558(9) Uani d . 1
C C2 0.45351(18) 0.1800(2) 0.92638(19) 0.0589(9) Uani d . 1
C C3 0.4419(2) 0.2543(3) 0.8777(2) 0.0668(10) Uani d . 1
C C4 0.3917(2) 0.2625(3) 0.9953(2) 0.0682(11) Uani d . 1
C C5 0.9070(2) 0.1704(2) 0.97231(18) 0.0587(9) Uani d . 1
C C6 0.96210(19) 0.1926(2) 0.94730(18) 0.0568(9) Uani d . 1
C C7 0.9619(2) 0.2757(3) 0.9121(2) 0.0655(10) Uani d . 1
C C8 0.8462(2) 0.2295(3) 0.9644(2) 0.0664(10) Uani d . 1
C C9 0.6312(2) 0.2789(3) 0.07367(19) 0.0657(10) Uani d . 1
C C10 0.6713(3) 0.3359(4) 0.0437(2) 0.0982(16) Uani d . 1
H H10 0.7084 0.3127 0.0279 0.118 Uiso calc R 1
C C11 0.6563(3) 0.4260(4) 0.0376(3) 0.122(2) Uani d . 1
H H11 0.6835 0.4630 0.0174 0.146 Uiso calc R 1
C C12 0.6027(3) 0.4618(3) 0.0604(3) 0.1008(16) Uani d . 1
H H12 0.5934 0.5229 0.0566 0.121 Uiso calc R 1
C C13 0.5623(3) 0.4066(3) 0.0892(2) 0.0733(11) Uani d . 1
C C14 0.5765(2) 0.3156(3) 0.09584(18) 0.0617(10) Uani d . 1
H H14 0.5486 0.2790 0.1155 0.074 Uiso calc R 1
C C15 0.6486(2) 0.1806(3) 0.08122(17) 0.0658(10) Uani d . 1
H H15A 0.6652 0.1617 0.0416 0.079 Uiso calc R 1
H H15B 0.6040 0.1477 0.0778 0.079 Uiso calc R 1
C C16 0.5037(3) 0.4444(3) 0.1115(2) 0.0886(14) Uani d . 1
C C17 0.78815(18) 0.2373(2) 0.18514(17) 0.0524(9) Uani d . 1
C C18 0.8438(2) 0.2316(3) 0.1540(2) 0.0670(10) Uani d . 1
H H18 0.8475 0.1814 0.1274 0.080 Uiso calc R 1
C C19 0.8927(2) 0.2998(3) 0.1626(2) 0.0858(13) Uani d . 1
H H19 0.9298 0.2958 0.1417 0.103 Uiso calc R 1
C C20 0.8882(3) 0.3739(3) 0.2014(3) 0.0920(14) Uani d . 1
H H20 0.9223 0.4199 0.2070 0.110 Uiso calc R 1
C C21 0.8336(3) 0.3806(3) 0.2323(2) 0.0834(13) Uani d . 1
H H21 0.8307 0.4311 0.2590 0.100 Uiso calc R 1
C C22 0.7827(2) 0.3126(3) 0.22363(19) 0.0653(10) Uani d . 1
H H22 0.7450 0.3176 0.2437 0.078 Uiso calc R 1
C C23 0.76030(19) 0.0478(2) 0.15672(18) 0.0527(9) Uani d . 1
C C24 0.7239(2) -0.0135(3) 0.1050(2) 0.0703(11) Uani d . 1
H H24 0.6769 -0.0011 0.0738 0.084 Uiso calc R 1
C C25 0.7578(3) -0.0931(3) 0.1001(2) 0.0819(13) Uani d . 1
H H25 0.7337 -0.1341 0.0647 0.098 Uiso calc R 1
C C26 0.8260(3) -0.1129(3) 0.1461(3) 0.0789(12) Uani d . 1
H H26 0.8481 -0.1672 0.1422 0.095 Uiso calc R 1
C C27 0.8621(2) -0.0529(3) 0.1983(2) 0.0777(12) Uani d . 1
H H27 0.9088 -0.0663 0.2298 0.093 Uiso calc R 1
C C28 0.8297(2) 0.0267(3) 0.2043(2) 0.0661(10) Uani d . 1
H H28 0.8540 0.0670 0.2403 0.079 Uiso calc R 1
C C29 0.68050(19) 0.1447(2) 0.23794(18) 0.0498(8) Uani d . 1
C C30 0.60572(19) 0.1288(2) 0.2250(2) 0.0593(9) Uani d . 1
H H30 0.5734 0.1263 0.1781 0.071 Uiso calc R 1
C C31 0.5804(2) 0.1170(3) 0.2823(2) 0.0721(11) Uani d . 1
H H31 0.5302 0.1083 0.2736 0.087 Uiso calc R 1
C C32 0.6266(3) 0.1177(3) 0.3513(2) 0.0750(12) Uani d . 1
H H32 0.6084 0.1089 0.3894 0.090 Uiso calc R 1
C C33 0.7008(2) 0.1317(3) 0.3643(2) 0.0729(11) Uani d . 1
H H33 0.7330 0.1313 0.4114 0.088 Uiso calc R 1
C C34 0.7278(2) 0.1462(2) 0.30799(19) 0.0638(10) Uani d . 1
H H34 0.7778 0.1570 0.3172 0.077 Uiso calc R 1
C C35 0.1902(2) 0.3078(3) 0.07543(17) 0.0595(9) Uani d . 1
C C36 0.2387(2) 0.3790(3) 0.0796(2) 0.0723(11) Uani d . 1
H H36 0.2871 0.3675 0.0818 0.087 Uiso calc R 1
C C37 0.2153(3) 0.4658(3) 0.0803(2) 0.0841(13) Uani d . 1
H H37 0.2482 0.5123 0.0829 0.101 Uiso calc R 1
C C38 0.1447(3) 0.4850(3) 0.0772(2) 0.0800(13) Uani d . 1
H H38 0.1294 0.5439 0.0779 0.096 Uiso calc R 1
C C39 0.0969(2) 0.4154(3) 0.0731(2) 0.0683(11) Uani d . 1
C C40 0.1188(2) 0.3278(3) 0.07163(17) 0.0623(10) Uani d . 1
H H40 0.0851 0.2818 0.0680 0.075 Uiso calc R 1
C C41 0.2163(2) 0.2123(2) 0.07693(17) 0.0617(10) Uani d . 1
H H41A 0.2541 0.2090 0.0539 0.074 Uiso calc R 1
H H41B 0.1754 0.1749 0.0498 0.074 Uiso calc R 1
C C42 0.0227(3) 0.4321(3) 0.0721(2) 0.0849(13) Uani d . 1
C C43 0.32015(19) 0.2503(2) 0.21637(18) 0.0550(9) Uani d . 1
C C44 0.3895(2) 0.2469(3) 0.20863(19) 0.0642(10) Uani d . 1
H H44 0.4022 0.1993 0.1845 0.077 Uiso calc R 1
C C45 0.4392(2) 0.3137(3) 0.2365(2) 0.0781(12) Uani d . 1
H H45 0.4858 0.3114 0.2315 0.094 Uiso calc R 1
C C46 0.4205(3) 0.3839(3) 0.2717(2) 0.0821(13) Uani d . 1
H H46 0.4545 0.4291 0.2905 0.099 Uiso calc R 1
C C47 0.3521(3) 0.3884(3) 0.2798(2) 0.0799(12) Uani d . 1
H H47 0.3399 0.4361 0.3042 0.096 Uiso calc R 1
C C48 0.3014(2) 0.3214(3) 0.25145(19) 0.0669(10) Uani d . 1
H H48 0.2546 0.3244 0.2561 0.080 Uiso calc R 1
C C49 0.2971(2) 0.0648(2) 0.1677(2) 0.0581(9) Uani d . 1
C C50 0.2752(2) 0.0107(3) 0.1084(2) 0.0779(12) Uani d . 1
H H50 0.2386 0.0297 0.0669 0.094 Uiso calc R 1
C C51 0.3071(3) -0.0713(3) 0.1102(3) 0.0985(16) Uani d . 1
H H51 0.2919 -0.1078 0.0697 0.118 Uiso calc R 1
C C52 0.3601(3) -0.1002(3) 0.1694(4) 0.0963(16) Uani d . 1
H H52 0.3815 -0.1561 0.1697 0.116 Uiso calc R 1
C C53 0.3825(3) -0.0470(3) 0.2295(3) 0.0910(14) Uani d . 1
H H53 0.4193 -0.0667 0.2705 0.109 Uiso calc R 1
C C54 0.3509(2) 0.0355(3) 0.2293(2) 0.0768(11) Uani d . 1
H H54 0.3656 0.0713 0.2702 0.092 Uiso calc R 1
C C55 0.18144(19) 0.1573(2) 0.20786(18) 0.0534(9) Uani d . 1
C C56 0.1109(2) 0.1369(2) 0.1647(2) 0.0597(9) Uani d . 1
H H56 0.1003 0.1313 0.1151 0.072 Uiso calc R 1
C C57 0.0561(2) 0.1250(3) 0.1953(2) 0.0723(11) Uani d . 1
H H57 0.0084 0.1118 0.1662 0.087 Uiso calc R 1
C C58 0.0715(3) 0.1324(3) 0.2675(3) 0.0786(12) Uani d . 1
H H58 0.0338 0.1257 0.2875 0.094 Uiso calc R 1
C C59 0.1418(3) 0.1498(3) 0.3114(2) 0.0778(12) Uani d . 1
H H59 0.1521 0.1529 0.3611 0.093 Uiso calc R 1
C C60 0.1974(2) 0.1626(2) 0.2818(2) 0.0658(10) Uani d . 1
H H60 0.2451 0.1747 0.3113 0.079 Uiso calc R 1
N N1 0.4317(2) 0.3151(3) 0.84045(19) 0.0875(11) Uani d . 1
N N2 0.3606(2) 0.3238(3) 1.0040(2) 0.1000(13) Uani d . 1
N N3 0.9608(2) 0.3414(2) 0.8829(2) 0.0867(11) Uani d . 1
N N4 0.7969(2) 0.2761(3) 0.9571(2) 0.0936(12) Uani d . 1
N N5 0.4584(3) 0.4751(3) 0.1290(3) 0.1336(19) Uani d . 1
N N6 -0.0351(2) 0.4436(3) 0.0736(2) 0.1084(14) Uani d . 1
P P1 0.71916(5) 0.15259(6) 0.16601(5) 0.0517(2) Uani d . 1
P P2 0.25325(5) 0.17021(6) 0.16846(5) 0.0535(3) Uani d . 1
S S1 0.44310(5) 0.09780(7) 1.04475(5) 0.0612(3) Uani d . 1
S S2 0.49732(6) 0.08587(7) 0.91018(5) 0.0721(3) Uani d . 1
S S3 0.90439(5) 0.06748(7) 1.01219(6) 0.0694(3) Uani d . 1
S S4 1.03274(5) 0.11747(7) 0.95286(5) 0.0627(3) Uani d . 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'
P P 0.1023 0.0942 '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
S2 Ni1 S2 3_657 . 180.0
S2 Ni1 S1 3_657 . 87.41(4)
S2 Ni1 S1 . . 92.59(4)
S2 Ni1 S1 3_657 3_657 92.59(4)
S2 Ni1 S1 . 3_657 87.41(4)
S1 Ni1 S1 . 3_657 180.0000(10)
S4 Ni2 S4 3_757 . 180.0
S4 Ni2 S3 3_757 . 87.69(4)
S4 Ni2 S3 . . 92.31(4)
S4 Ni2 S3 3_757 3_757 92.31(4)
S4 Ni2 S3 . 3_757 87.69(4)
S3 Ni2 S3 . 3_757 180.00(5)
C2 C1 C4 . . 121.2(3)
C2 C1 S1 . . 120.8(3)
C4 C1 S1 . . 118.0(3)
C1 C2 C3 . . 118.9(3)
C1 C2 S2 . . 121.6(3)
C3 C2 S2 . . 119.4(3)
N1 C3 C2 . . 177.7(4)
N2 C4 C1 . . 179.4(5)
C6 C5 C8 . . 121.1(3)
C6 C5 S3 . . 121.6(3)
C8 C5 S3 . . 117.2(3)
C5 C6 C7 . . 120.9(3)
C5 C6 S4 . . 120.4(3)
C7 C6 S4 . . 118.5(3)
N3 C7 C6 . . 178.7(5)
N4 C8 C5 . . 179.0(5)
C14 C9 C10 . . 118.0(4)
C14 C9 C15 . . 121.8(4)
C10 C9 C15 . . 120.2(4)
C11 C10 C9 . . 120.5(5)
C11 C10 H10 . . 119.7
C9 C10 H10 . . 119.7
C12 C11 C10 . . 121.1(5)
C12 C11 H11 . . 119.5
C10 C11 H11 . . 119.5
C11 C12 C13 . . 119.1(5)
C11 C12 H12 . . 120.5
C13 C12 H12 . . 120.5
C14 C13 C12 . . 120.7(4)
C14 C13 C16 . . 120.2(4)
C12 C13 C16 . . 119.0(4)
C9 C14 C13 . . 120.6(4)
C9 C14 H14 . . 119.7
C13 C14 H14 . . 119.7
C9 C15 P1 . . 113.0(2)
C9 C15 H15A . . 109.0
P1 C15 H15A . . 109.0
C9 C15 H15B . . 109.0
P1 C15 H15B . . 109.0
H15A C15 H15B . . 107.8
N5 C16 C13 . . 179.0(6)
C22 C17 C18 . . 119.6(3)
C22 C17 P1 . . 121.0(3)
C18 C17 P1 . . 119.1(3)
C19 C18 C17 . . 119.7(4)
C19 C18 H18 . . 120.1
C17 C18 H18 . . 120.1
C18 C19 C20 . . 121.0(4)
C18 C19 H19 . . 119.5
C20 C19 H19 . . 119.5
C19 C20 C21 . . 120.0(4)
C19 C20 H20 . . 120.0
C21 C20 H20 . . 120.0
C20 C21 C22 . . 120.1(4)
C20 C21 H21 . . 120.0
C22 C21 H21 . . 120.0
C17 C22 C21 . . 119.6(4)
C17 C22 H22 . . 120.2
C21 C22 H22 . . 120.2
C24 C23 C28 . . 119.4(3)
C24 C23 P1 . . 121.5(3)
C28 C23 P1 . . 119.1(3)
C25 C24 C23 . . 119.3(4)
C25 C24 H24 . . 120.3
C23 C24 H24 . . 120.3
C26 C25 C24 . . 121.1(4)
C26 C25 H25 . . 119.4
C24 C25 H25 . . 119.4
C25 C26 C27 . . 119.9(4)
C25 C26 H26 . . 120.1
C27 C26 H26 . . 120.1
C28 C27 C26 . . 120.1(4)
C28 C27 H27 . . 119.9
C26 C27 H27 . . 119.9
C27 C28 C23 . . 120.1(4)
C27 C28 H28 . . 119.9
C23 C28 H28 . . 119.9
C34 C29 C30 . . 119.4(3)
C34 C29 P1 . . 118.4(3)
C30 C29 P1 . . 121.9(3)
C31 C30 C29 . . 119.2(3)
C31 C30 H30 . . 120.4
C29 C30 H30 . . 120.4
C32 C31 C30 . . 121.7(4)
C32 C31 H31 . . 119.2
C30 C31 H31 . . 119.2
C31 C32 C33 . . 119.3(4)
C31 C32 H32 . . 120.3
C33 C32 H32 . . 120.3
C32 C33 C34 . . 120.4(4)
C32 C33 H33 . . 119.8
C34 C33 H33 . . 119.8
C29 C34 C33 . . 119.9(4)
C29 C34 H34 . . 120.1
C33 C34 H34 . . 120.1
C40 C35 C36 . . 117.9(4)
C40 C35 C41 . . 121.5(4)
C36 C35 C41 . . 120.6(4)
C37 C36 C35 . . 120.4(4)
C37 C36 H36 . . 119.8
C35 C36 H36 . . 119.8
C38 C37 C36 . . 121.4(4)
C38 C37 H37 . . 119.3
C36 C37 H37 . . 119.3
C37 C38 C39 . . 118.4(4)
C37 C38 H38 . . 120.8
C39 C38 H38 . . 120.8
C40 C39 C38 . . 121.4(4)
C40 C39 C42 . . 118.1(4)
C38 C39 C42 . . 120.5(4)
C39 C40 C35 . . 120.5(4)
C39 C40 H40 . . 119.7
C35 C40 H40 . . 119.7
C35 C41 P2 . . 111.6(2)
C35 C41 H41A . . 109.3
P2 C41 H41A . . 109.3
C35 C41 H41B . . 109.3
P2 C41 H41B . . 109.3
H41A C41 H41B . . 108.0
N6 C42 C39 . . 177.6(5)
C48 C43 C44 . . 119.8(3)
C48 C43 P2 . . 121.5(3)
C44 C43 P2 . . 118.0(3)
C45 C44 C43 . . 119.9(4)
C45 C44 H44 . . 120.1
C43 C44 H44 . . 120.0
C44 C45 C46 . . 120.1(4)
C44 C45 H45 . . 120.0
C46 C45 H45 . . 120.0
C47 C46 C45 . . 120.8(4)
C47 C46 H46 . . 119.6
C45 C46 H46 . . 119.6
C46 C47 C48 . . 119.5(4)
C46 C47 H47 . . 120.2
C48 C47 H47 . . 120.2
C43 C48 C47 . . 119.9(4)
C43 C48 H48 . . 120.1
C47 C48 H48 . . 120.1
C50 C49 C54 . . 119.6(4)
C50 C49 P2 . . 120.9(3)
C54 C49 P2 . . 119.5(3)
C51 C50 C49 . . 119.8(5)
C51 C50 H50 . . 120.1
C49 C50 H50 . . 120.1
C52 C51 C50 . . 121.2(5)
C52 C51 H51 . . 119.4
C50 C51 H51 . . 119.4
C51 C52 C53 . . 119.7(5)
C51 C52 H52 . . 120.1
C53 C52 H52 . . 120.1
C54 C53 C52 . . 120.2(5)
C54 C53 H53 . . 119.9
C52 C53 H53 . . 119.9
C53 C54 C49 . . 119.4(4)
C53 C54 H54 . . 120.3
C49 C54 H54 . . 120.3
C60 C55 C56 . . 119.8(3)
C60 C55 P2 . . 120.3(3)
C56 C55 P2 . . 119.8(3)
C55 C56 C57 . . 119.7(4)
C55 C56 H56 . . 120.2
C57 C56 H56 . . 120.2
C58 C57 C56 . . 120.3(4)
C58 C57 H57 . . 119.8
C56 C57 H57 . . 119.8
C57 C58 C59 . . 120.7(4)
C57 C58 H58 . . 119.7
C59 C58 H58 . . 119.7
C58 C59 C60 . . 119.9(4)
C58 C59 H59 . . 120.1
C60 C59 H59 . . 120.1
C55 C60 C59 . . 119.5(4)
C55 C60 H60 . . 120.2
C59 C60 H60 . . 120.2
C17 P1 C23 . . 108.84(16)
C17 P1 C29 . . 110.34(16)
C23 P1 C29 . . 109.18(15)
C17 P1 C15 . . 108.13(17)
C23 P1 C15 . . 109.27(16)
C29 P1 C15 . . 111.05(17)
C43 P2 C49 . . 109.69(17)
C43 P2 C55 . . 111.52(17)
C49 P2 C55 . . 109.65(16)
C43 P2 C41 . . 105.81(17)
C49 P2 C41 . . 109.37(17)
C55 P2 C41 . . 110.73(16)
C1 S1 Ni1 . . 102.29(13)
C2 S2 Ni1 . . 102.74(12)
C5 S3 Ni2 . . 102.43(13)
C6 S4 Ni2 . . 102.97(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 S2 3_657 2.1661(10)
Ni1 S2 . 2.1661(10)
Ni1 S1 . 2.1709(10)
Ni1 S1 3_657 2.1709(10)
Ni2 S4 3_757 2.1695(10)
Ni2 S4 . 2.1695(10)
Ni2 S3 . 2.1709(10)
Ni2 S3 3_757 2.1709(10)
C1 C2 . 1.342(4)
C1 C4 . 1.416(5)
C1 S1 . 1.742(4)
C2 C3 . 1.434(5)
C2 S2 . 1.720(4)
C3 N1 . 1.143(5)
C4 N2 . 1.137(5)
C5 C6 . 1.341(5)
C5 C8 . 1.430(5)
C5 S3 . 1.735(4)
C6 C7 . 1.421(5)
C6 S4 . 1.735(4)
C7 N3 . 1.135(4)
C8 N4 . 1.145(5)
C9 C14 . 1.372(5)
C9 C10 . 1.397(6)
C9 C15 . 1.505(5)
C10 C11 . 1.375(7)
C10 H10 . 0.9300
C11 C12 . 1.357(7)
C11 H11 . 0.9300
C12 C13 . 1.370(6)
C12 H12 . 0.9300
C13 C14 . 1.387(5)
C13 C16 . 1.445(6)
C14 H14 . 0.9300
C15 P1 . 1.821(3)
C15 H15A . 0.9700
C15 H15B . 0.9700
C16 N5 . 1.128(6)
C17 C22 . 1.378(5)
C17 C18 . 1.392(5)
C17 P1 . 1.781(3)
C18 C19 . 1.357(5)
C18 H18 . 0.9300
C19 C20 . 1.363(6)
C19 H19 . 0.9300
C20 C21 . 1.371(5)
C20 H20 . 0.9300
C21 C22 . 1.381(5)
C21 H21 . 0.9300
C22 H22 . 0.9300
C23 C24 . 1.377(5)
C23 C28 . 1.392(5)
C23 P1 . 1.790(3)
C24 C25 . 1.375(5)
C24 H24 . 0.9300
C25 C26 . 1.361(6)
C25 H25 . 0.9300
C26 C27 . 1.370(6)
C26 H26 . 0.9300
C27 C28 . 1.365(5)
C27 H27 . 0.9300
C28 H28 . 0.9300
C29 C34 . 1.380(4)
C29 C30 . 1.392(4)
C29 P1 . 1.795(3)
C30 C31 . 1.370(5)
C30 H30 . 0.9300
C31 C32 . 1.357(5)
C31 H31 . 0.9300
C32 C33 . 1.377(5)
C32 H32 . 0.9300
C33 C34 . 1.378(5)
C33 H33 . 0.9300
C34 H34 . 0.9300
C35 C40 . 1.379(5)
C35 C36 . 1.398(5)
C35 C41 . 1.510(5)
C36 C37 . 1.375(5)
C36 H36 . 0.9300
C37 C38 . 1.365(6)
C37 H37 . 0.9300
C38 C39 . 1.371(5)
C38 H38 . 0.9300
C39 C40 . 1.379(5)
C39 C42 . 1.437(6)
C40 H40 . 0.9300
C41 P2 . 1.816(3)
C41 H41A . 0.9700
C41 H41B . 0.9700
C42 N6 . 1.130(5)
C43 C48 . 1.376(5)
C43 C44 . 1.386(5)
C43 P2 . 1.784(4)
C44 C45 . 1.367(5)
C44 H44 . 0.9300
C45 C46 . 1.365(5)
C45 H45 . 0.9300
C46 C47 . 1.371(6)
C46 H46 . 0.9300
C47 C48 . 1.381(5)
C47 H47 . 0.9300
C48 H48 . 0.9300
C49 C50 . 1.366(5)
C49 C54 . 1.383(5)
C49 P2 . 1.788(4)
C50 C51 . 1.367(6)
C50 H50 . 0.9300
C51 C52 . 1.344(7)
C51 H51 . 0.9300
C52 C53 . 1.370(6)
C52 H52 . 0.9300
C53 C54 . 1.374(6)
C53 H53 . 0.9300
C54 H54 . 0.9300
C55 C60 . 1.383(5)
C55 C56 . 1.378(5)
C55 P2 . 1.792(3)
C56 C57 . 1.377(5)
C56 H56 . 0.9300
C57 C58 . 1.355(5)
C57 H57 . 0.9300
C58 C59 . 1.369(6)
C58 H58 . 0.9300
C59 C60 . 1.381(5)
C59 H59 . 0.9300
C60 H60 . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C10 H10 N4 1_554 0.930 2.570 3.479(7) 165.0 y
C33 H33 N2 4_665 0.930 2.620 3.452(6) 149.0 y
C36 H36 N2 1_554 0.930 2.470 3.250(6) 141.0 y
