#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005367.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005367
loop_
_publ_author_name
'Aragoni, M. Carla'
'Arca, Massimiliano'
'Devillanova, Francesco A.'
'Hursthouse, Michael B.'
'Huth, Susanne L.'
'Isaia, Francesco'
'Lippolis, Vito'
'Mancini, Annalisa'
'Soddu, Serena'
'Verani, Gaetano'
_publ_section_title
;
 Investigation into the reactivity of the coordinatively unsaturated
 phosphonodithioato [Ni(MeOpdt)2] towards
 2,4,6-tris(2-pyridyl)-1,3,5-triazine: goals and achievements.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2127
_journal_page_last               2134
_journal_paper_doi               10.1039/b701458a
_journal_year                    2007
_chemical_formula_sum            'C35 H36 N6 Ni O5 P2 S4'
_chemical_formula_weight         869.59
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.09(2)
_cell_angle_beta                 97.72(2)
_cell_angle_gamma                94.94(3)
_cell_formula_units_Z            2
_cell_length_a                   8.967(2)
_cell_length_b                   14.267(4)
_cell_length_c                   15.313(4)
_cell_measurement_reflns_used    14980
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1920.3(9)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1999)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'Φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.1475
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26901
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.8611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0745
_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)+(0.0432P)²+0.2353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                5178
_reflns_number_total             8736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701458a.txt
_cod_data_source_block           04slh011
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005367
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3565(4) 0.2875(3) -0.0922(2) 0.0193(9) Uani 1 1 d . . .
C2 C 0.2420(4) 0.2296(3) -0.1497(3) 0.0227(9) Uani 1 1 d . . .
H2 H 0.2599 0.1674 -0.1718 0.027 Uiso 1 1 calc R . .
C3 C 0.1054(4) 0.2615(3) -0.1742(3) 0.0255(10) Uani 1 1 d . . .
H3 H 0.0290 0.2216 -0.2134 0.031 Uiso 1 1 calc R . .
C4 C 0.0774(4) 0.3520(3) -0.1423(3) 0.0210(9) Uani 1 1 d . . .
C5 C 0.1888(4) 0.4109(3) -0.0859(3) 0.0227(9) Uani 1 1 d . . .
H5 H 0.1703 0.4730 -0.0642 0.027 Uiso 1 1 calc R . .
C6 C 0.3286(4) 0.3778(3) -0.0614(3) 0.0236(10) Uani 1 1 d . . .
H6 H 0.4056 0.4180 -0.0230 0.028 Uiso 1 1 calc R . .
C7 C -0.1003(4) 0.4678(3) -0.1380(3) 0.0287(10) Uani 1 1 d . . .
H7A H -0.2040 0.4755 -0.1637 0.043 Uiso 1 1 calc R . .
H7B H -0.0304 0.5170 -0.1549 0.043 Uiso 1 1 calc R . .
H7C H -0.0927 0.4734 -0.0732 0.043 Uiso 1 1 calc R . .
C8 C 0.7044(4) 0.1837(3) -0.1886(3) 0.0259(10) Uani 1 1 d . . .
H8A H 0.7093 0.1823 -0.2523 0.039 Uiso 1 1 calc R . .
H8B H 0.6962 0.1188 -0.1730 0.039 Uiso 1 1 calc R . .
H8C H 0.7964 0.2192 -0.1549 0.039 Uiso 1 1 calc R . .
C11 C 0.6437(4) 0.4329(3) 0.3350(3) 0.0220(9) Uani 1 1 d . . .
C12 C 0.6491(5) 0.5050(3) 0.2804(3) 0.0350(11) Uani 1 1 d . . .
H12 H 0.7275 0.5099 0.2446 0.042 Uiso 1 1 calc R . .
C13 C 0.5420(5) 0.5695(3) 0.2776(3) 0.0383(12) Uani 1 1 d . . .
H13 H 0.5462 0.6181 0.2398 0.046 Uiso 1 1 calc R . .
C14 C 0.4283(4) 0.5623(3) 0.3308(3) 0.0278(10) Uani 1 1 d . . .
C15 C 0.4218(4) 0.4912(3) 0.3847(3) 0.0295(11) Uani 1 1 d . . .
H15 H 0.3437 0.4860 0.4206 0.035 Uiso 1 1 calc R . .
C16 C 0.5289(4) 0.4276(3) 0.3864(3) 0.0264(10) Uani 1 1 d . . .
H16 H 0.5237 0.3788 0.4239 0.032 Uiso 1 1 calc R . .
C17 C 0.1996(5) 0.6205(3) 0.3687(3) 0.0424(12) Uani 1 1 d . . .
H17A H 0.1381 0.6728 0.3579 0.064 Uiso 1 1 calc R . .
H17B H 0.2332 0.6226 0.4326 0.064 Uiso 1 1 calc R . .
H17C H 0.1392 0.5600 0.3467 0.064 Uiso 1 1 calc R . .
C18 C 1.0533(4) 0.3878(3) 0.4403(3) 0.0324(11) Uani 1 1 d . . .
H18A H 1.1209 0.4386 0.4775 0.049 Uiso 1 1 calc R . .
H18B H 1.1037 0.3622 0.3913 0.049 Uiso 1 1 calc R . .
H18C H 1.0283 0.3373 0.4761 0.049 Uiso 1 1 calc R . .
C21 C 0.5683(4) 0.1014(3) 0.2382(2) 0.0173(9) Uani 1 1 d . . .
C22 C 0.6758(4) -0.0189(3) 0.2959(3) 0.0210(9) Uani 1 1 d . . .
C23 C 0.7897(4) 0.0588(3) 0.1977(3) 0.0182(9) Uani 1 1 d . . .
C24 C 0.9097(4) 0.0784(3) 0.1423(2) 0.0171(9) Uani 1 1 d . . .
C25 C 1.0345(4) 0.0275(3) 0.1431(3) 0.0221(9) Uani 1 1 d . . .
H25 H 1.0474 -0.0219 0.1797 0.026 Uiso 1 1 calc R . .
C26 C 1.1403(4) 0.0514(3) 0.0884(3) 0.0221(9) Uani 1 1 d . . .
H26 H 1.2269 0.0177 0.0862 0.027 Uiso 1 1 calc R . .
C27 C 1.1182(4) 0.1239(3) 0.0378(3) 0.0223(9) Uani 1 1 d . . .
H27 H 1.1897 0.1416 0.0005 0.027 Uiso 1 1 calc R . .
C28 C 0.9907(4) 0.1709(3) 0.0417(2) 0.0211(9) Uani 1 1 d . . .
H28 H 0.9772 0.2215 0.0068 0.025 Uiso 1 1 calc R . .
C29 C 0.4561(4) 0.1698(3) 0.2287(2) 0.0187(9) Uani 1 1 d . . .
C30 C 0.3300(4) 0.1677(3) 0.2723(3) 0.0237(9) Uani 1 1 d . . .
H30 H 0.3120 0.1201 0.3097 0.028 Uiso 1 1 calc R . .
C31 C 0.2316(4) 0.2356(3) 0.2605(3) 0.0260(10) Uani 1 1 d . . .
H31 H 0.1431 0.2349 0.2883 0.031 Uiso 1 1 calc R . .
C32 C 0.2636(4) 0.3046(3) 0.2076(3) 0.0280(10) Uani 1 1 d . . .
H32 H 0.1981 0.3528 0.1993 0.034 Uiso 1 1 calc R . .
C33 C 0.3925(4) 0.3033(3) 0.1665(3) 0.0238(10) Uani 1 1 d . . .
H33 H 0.4135 0.3512 0.1300 0.029 Uiso 1 1 calc R . .
C34 C 0.6749(4) -0.0941(3) 0.3557(3) 0.0234(9) Uani 1 1 d . . .
C35 C 0.5472(4) -0.1198(3) 0.3923(3) 0.0317(11) Uani 1 1 d . . .
H35 H 0.4583 -0.0889 0.3805 0.038 Uiso 1 1 calc R . .
C36 C 0.5509(5) -0.1909(3) 0.4460(3) 0.0430(13) Uani 1 1 d . . .
H36 H 0.4645 -0.2104 0.4719 0.052 Uiso 1 1 calc R . .
C37 C 0.6812(5) -0.2331(3) 0.4616(3) 0.0474(14) Uani 1 1 d . . .
H37 H 0.6880 -0.2819 0.4992 0.057 Uiso 1 1 calc R . .
C38 C 0.8030(5) -0.2035(3) 0.4215(3) 0.0516(14) Uani 1 1 d . . .
H38 H 0.8927 -0.2341 0.4318 0.062 Uiso 1 1 calc R . .
N1 N 0.6790(3) 0.1142(2) 0.1888(2) 0.0172(7) Uani 1 1 d . . .
N2 N 0.5582(3) 0.0330(2) 0.2894(2) 0.0204(8) Uani 1 1 d . . .
N3 N 0.7969(3) -0.0075(2) 0.2523(2) 0.0195(7) Uani 1 1 d . . .
N4 N 0.8859(3) 0.1492(2) 0.0919(2) 0.0185(7) Uani 1 1 d . . .
N5 N 0.4882(3) 0.2367(2) 0.1765(2) 0.0195(7) Uani 1 1 d . . .
N6 N 0.8022(4) -0.1350(2) 0.3697(2) 0.0353(9) Uani 1 1 d . . .
O1 O 0.5742(3) 0.22924(18) -0.16757(17) 0.0238(6) Uani 1 1 d . . .
O2 O -0.0622(3) 0.37687(19) -0.17025(18) 0.0287(7) Uani 1 1 d . . .
O3 O 0.9186(3) 0.42453(18) 0.40543(18) 0.0258(7) Uani 1 1 d . . .
O4 O 0.3286(3) 0.6293(2) 0.3235(2) 0.0356(8) Uani 1 1 d . . .
P1 P 0.53641(11) 0.24218(7) -0.06890(7) 0.0200(3) Uani 1 1 d . . .
P2 P 0.78865(11) 0.35302(7) 0.34168(7) 0.0211(3) Uani 1 1 d . . .
S1 S 0.68460(10) 0.33471(7) 0.01392(7) 0.0236(3) Uani 1 1 d . . .
S2 S 0.52327(10) 0.11894(7) -0.01859(7) 0.0224(2) Uani 1 1 d . . .
S3 S 0.86235(10) 0.32961(7) 0.22379(7) 0.0222(2) Uani 1 1 d . . .
S4 S 0.73608(12) 0.24094(7) 0.39933(7) 0.0289(3) Uani 1 1 d . . .
Ni1 Ni 0.68673(5) 0.21890(3) 0.11534(3) 0.01932(15) Uani 1 1 d . . .
C1S C 0.1614(6) 0.9643(6) 0.4231(4) 0.102(3) Uani 1 1 d . . .
H1S1 H 0.2658 0.9922 0.4255 0.154 Uiso 1 1 calc R . .
H1S2 H 0.1591 0.9152 0.4632 0.154 Uiso 1 1 calc R . .
H1S3 H 0.0986 1.0136 0.4414 0.154 Uiso 1 1 calc R . .
O1S O 0.1080(4) 0.9258(3) 0.3405(3) 0.0618(12) Uani 1 1 d . . .
H1O1 H 0.024(5) 0.913(4) 0.339(4) 0.06(2) Uiso 1 1 d . . .
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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.7(3) . . ?
C6 C1 P1 123.6(3) . . ?
C2 C1 P1 117.6(3) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
O2 C4 C5 124.1(3) . . ?
O2 C4 C3 115.8(3) . . ?
C5 C4 C3 120.2(3) . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 120.9(4) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 C11 C12 118.2(4) . . ?
C16 C11 P2 121.3(3) . . ?
C12 C11 P2 120.4(3) . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
O4 C14 C15 125.1(3) . . ?
O4 C14 C13 114.8(4) . . ?
C15 C14 C13 120.2(4) . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 121.7(4) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C21 N1 123.8(3) . . ?
N2 C21 C29 122.7(3) . . ?
N1 C21 C29 113.5(3) . . ?
N2 C22 N3 124.9(3) . . ?
N2 C22 C34 117.8(3) . . ?
N3 C22 C34 117.2(3) . . ?
N1 C23 N3 124.0(3) . . ?
N1 C23 C24 114.0(3) . . ?
N3 C23 C24 121.9(3) . . ?
N4 C24 C25 123.8(3) . . ?
N4 C24 C23 114.1(3) . . ?
C25 C24 C23 122.1(3) . . ?
C24 C25 C26 117.5(4) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 H25 121.3 . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 119.1(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
N4 C28 C27 123.5(4) . . ?
N4 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
N5 C29 C30 122.9(3) . . ?
N5 C29 C21 114.3(3) . . ?
C30 C29 C21 122.8(3) . . ?
C31 C30 C29 118.8(4) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C32 C31 C30 118.9(4) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C33 119.5(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
N5 C33 C32 122.3(4) . . ?
N5 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
N6 C34 C35 123.2(4) . . ?
N6 C34 C22 115.9(3) . . ?
C35 C34 C22 120.9(4) . . ?
C36 C35 C34 118.9(4) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C37 C36 C35 118.6(4) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C36 C37 C38 118.7(4) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
N6 C38 C37 123.8(4) . . ?
N6 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
C23 N1 C21 117.1(3) . . ?
C23 N1 Ni1 121.4(2) . . ?
C21 N1 Ni1 121.2(2) . . ?
C21 N2 C22 115.1(3) . . ?
C23 N3 C22 114.7(3) . . ?
C28 N4 C24 116.9(3) . . ?
C28 N4 Ni1 129.6(3) . . ?
C24 N4 Ni1 113.2(2) . . ?
C33 N5 C29 117.6(3) . . ?
C33 N5 Ni1 128.2(3) . . ?
C29 N5 Ni1 114.2(2) . . ?
C38 N6 C34 116.9(3) . . ?
C8 O1 P1 121.1(2) . . ?
C4 O2 C7 118.8(3) . . ?
C18 O3 P2 118.4(2) . . ?
C14 O4 C17 118.0(3) . . ?
O1 P1 C1 97.77(16) . . ?
O1 P1 S2 111.41(11) . . ?
C1 P1 S2 113.36(12) . . ?
O1 P1 S1 113.73(11) . . ?
C1 P1 S1 111.74(13) . . ?
S2 P1 S1 108.63(7) . . ?
O3 P2 C11 97.34(16) . . ?
O3 P2 S4 110.70(11) . . ?
C11 P2 S4 113.52(13) . . ?
O3 P2 S3 106.61(10) . . ?
C11 P2 S3 110.19(14) . . ?
S4 P2 S3 116.58(7) . . ?
P1 S1 Ni1 86.69(5) . . ?
P1 S2 Ni1 81.95(5) . . ?
P2 S3 Ni1 113.04(5) . . ?
N1 Ni1 N5 76.76(12) . . ?
N1 Ni1 N4 76.81(11) . . ?
N5 Ni1 N4 153.57(12) . . ?
N1 Ni1 S1 174.24(9) . . ?
N5 Ni1 S1 104.02(9) . . ?
N4 Ni1 S1 102.35(9) . . ?
N1 Ni1 S3 96.38(9) . . ?
N5 Ni1 S3 97.00(9) . . ?
N4 Ni1 S3 85.16(9) . . ?
S1 Ni1 S3 89.20(4) . . ?
N1 Ni1 S2 92.54(9) . . ?
N5 Ni1 S2 89.68(9) . . ?
N4 Ni1 S2 92.25(9) . . ?
S1 Ni1 S2 81.78(4) . . ?
S3 Ni1 S2 169.88(4) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1O1 107(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.379(5) . ?
C1 C2 1.404(5) . ?
C1 P1 1.795(4) . ?
C2 C3 1.363(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C4 O2 1.357(4) . ?
C4 C5 1.385(5) . ?
C5 C6 1.396(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O2 1.424(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O1 1.441(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C16 1.379(5) . ?
C11 C12 1.394(5) . ?
C11 P2 1.801(4) . ?
C12 C13 1.387(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(5) . ?
C13 H13 0.9500 . ?
C14 O4 1.366(5) . ?
C14 C15 1.377(6) . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O4 1.429(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O3 1.419(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 N2 1.320(5) . ?
C21 N1 1.339(4) . ?
C21 C29 1.464(5) . ?
C22 N2 1.339(4) . ?
C22 N3 1.356(4) . ?
C22 C34 1.483(5) . ?
C23 N1 1.322(4) . ?
C23 N3 1.327(5) . ?
C23 C24 1.484(5) . ?
C24 N4 1.348(5) . ?
C24 C25 1.385(5) . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.369(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(5) . ?
C27 H27 0.9500 . ?
C28 N4 1.329(4) . ?
C28 H28 0.9500 . ?
C29 N5 1.346(5) . ?
C29 C30 1.388(5) . ?
C30 C31 1.376(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(5) . ?
C32 H32 0.9500 . ?
C33 N5 1.341(5) . ?
C33 H33 0.9500 . ?
C34 N6 1.329(5) . ?
C34 C35 1.380(5) . ?
C35 C36 1.373(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.364(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(6) . ?
C37 H37 0.9500 . ?
C38 N6 1.323(5) . ?
C38 H38 0.9500 . ?
N1 Ni1 1.965(3) . ?
N4 Ni1 2.170(3) . ?
N5 Ni1 2.141(3) . ?
O1 P1 1.588(3) . ?
O3 P2 1.622(3) . ?
P1 S2 1.9939(15) . ?
P1 S1 2.0017(15) . ?
P2 S4 1.9597(15) . ?
P2 S3 2.0094(15) . ?
S1 Ni1 2.3842(13) . ?
S2 Ni1 2.5691(14) . ?
S3 Ni1 2.4586(14) . ?
C1S O1S 1.333(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1S H1O1 0.76(5) . ?
