#------------------------------------------------------------------------------
#$Date: 2017-04-05 13:04:23 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/60/7056013.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_7056013
loop_
_publ_author_name
'Kalaiarasi, G.'
'Jain, Ruchi'
'Puschman, H.'
'Poorna Chandrika, S.'
'Preethi, K.'
'Prabhakaran, R.'
_publ_section_title
;
 New binuclear Ni(ii) metallates containing ONS chelators: synthesis,
 characterisation, DNA binding, DNA cleavage, protein binding, antioxidant
 activity, antimicrobial and in vitro cytotoxicity
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              2543
_journal_paper_doi               10.1039/C6NJ03516G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C56 H50 N6 Ni2 O4 P2 S2, 2(C3 H6 O)'
_chemical_formula_sum            'C62 H62 N6 Ni2 O6 P2 S2'
_chemical_formula_weight         1230.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-08-18
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2015.06.29 svn.r3191 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2016-10-20 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                102.602(5)
_cell_angle_beta                 91.453(5)
_cell_angle_gamma                101.450(6)
_cell_formula_units_Z            1
_cell_length_a                   9.6317(7)
_cell_length_b                   11.2106(7)
_cell_length_c                   13.6662(8)
_cell_measurement_reflns_used    6421
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      32.5100
_cell_measurement_theta_min      2.5710
_cell_volume                     1407.79(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.38.7t (release 04-09-2014 CrysAlis171 .NET)
(compiled Sep  4 2014,14:28:23)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.38.7t (release 04-09-2014 CrysAlis171 .NET)
(compiled Sep  4 2014,14:28:23)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.38.7t (release 04-09-2014 CrysAlis171 .NET)
(compiled Sep  4 2014,14:28:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -14.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679    0.0000  -90.0000 113

#__ type_ start__ end____ width___ exp.time_
  2 omega   21.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679   77.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679 -100.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
  4 omega    7.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679 -100.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega   10.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679 -103.0000 -154.0000 61

#__ type_ start__ end____ width___ exp.time_
  6 omega  -24.00   19.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679 -100.0000  150.0000 43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0727933000
_diffrn_orient_matrix_UB_12      -0.0025406000
_diffrn_orient_matrix_UB_13      -0.0119019000
_diffrn_orient_matrix_UB_21      0.0151928000
_diffrn_orient_matrix_UB_22      0.0041302000
_diffrn_orient_matrix_UB_23      -0.0498133000
_diffrn_orient_matrix_UB_31      -0.0120522000
_diffrn_orient_matrix_UB_32      -0.0661209000
_diffrn_orient_matrix_UB_33      -0.0148342000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12955
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.903
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           35
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.38.7t (release 04-09-2014 CrysAlis171 .NET)
(compiled Sep  4 2014,14:28:23)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       irregular
_exptl_crystal_F_000             642
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of water and acetone by slow evaporation'
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.181
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0467P)²+0.9172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5779
_reflns_number_total             6799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj03516g2.cif
_cod_data_source_block           nipl16de
_cod_depositor_comments
'Adding full bibliography for 7056013--7056014.cif.'
_cod_database_code               7056013
_chemical_oxdiff_formula         'C62 H62 N6 Ni2 O6 P2 S2'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C22(H22), C8(H8), C19(H19), C12(H12), C26(H26), C20(H20), C13(H13),
 C27(H27), C25(H25), C2(H2), C11(H11), C24(H24), C28(H28), C7(H7), C21(H21),
 C14(H14), C9(H9), C15(H15)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-08-17
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id NiPL16DE
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Ni1 Ni 0.45769(3) 0.35334(2) 0.68047(2) 0.01505(8) Uani 1 1 d .
S1 S 0.58533(6) 0.47008(5) 0.80813(4) 0.01893(12) Uani 1 1 d .
P1 P 0.38584(6) 0.51126(5) 0.64267(4) 0.01458(12) Uani 1 1 d .
O2 O 0.13992(17) 0.15712(14) 0.42112(11) 0.0239(3) Uani 1 1 d .
O1 O 0.34121(16) 0.25787(13) 0.56794(11) 0.0193(3) Uani 1 1 d .
N1 N 0.6317(2) 0.23767(17) 0.78895(14) 0.0207(4) Uani 1 1 d .
N2 N 0.52728(18) 0.22047(16) 0.71147(13) 0.0173(3) Uani 1 1 d .
N3 N 0.7580(2) 0.39029(17) 0.92151(14) 0.0214(4) Uani 1 1 d .
H3 H 0.7745 0.4688 0.9491 0.026 Uiso 1 1 d R
C18 C 0.1279(2) 0.5813(2) 0.61131(17) 0.0226(5) Uani 1 1 d .
H18 H 0.1808 0.6455 0.5863 0.027 Uiso 1 1 calc R
C17 C 0.1950(2) 0.49711(19) 0.64480(15) 0.0170(4) Uani 1 1 d .
C6 C 0.0273(3) 0.0997(2) 0.34484(18) 0.0290(5) Uani 1 1 d .
H6A H 0.0628 0.0482 0.2896 0.043 Uiso 1 1 calc GR
H6B H -0.0090 0.1633 0.3217 0.043 Uiso 1 1 calc GR
H6C H -0.0474 0.0491 0.3721 0.043 Uiso 1 1 calc GR
C22 C 0.1159(2) 0.4037(2) 0.68506(16) 0.0216(4) Uani 1 1 d .
H22 H 0.1602 0.3472 0.7077 0.026 Uiso 1 1 calc R
C8 C 0.2324(3) -0.1280(2) 0.47597(18) 0.0268(5) Uani 1 1 d .
H8 H 0.2067 -0.2145 0.4544 0.032 Uiso 1 1 calc R
C19 C -0.0178(3) 0.5697(2) 0.61518(18) 0.0277(5) Uani 1 1 d .
H19 H -0.0629 0.6246 0.5909 0.033 Uiso 1 1 calc R
C12 C 0.9053(3) 0.1301(2) 0.98245(19) 0.0312(5) Uani 1 1 d .
H12 H 0.9008 0.0451 0.9584 0.037 Uiso 1 1 calc R
C10 C 0.8335(2) 0.3195(2) 0.96690(16) 0.0191(4) Uani 1 1 d .
C26 C 0.5421(3) 0.9070(2) 0.84023(19) 0.0322(6) Uani 1 1 d .
H26 H 0.5724 0.9870 0.8806 0.039 Uiso 1 1 calc R
C20 C -0.0960(2) 0.4767(2) 0.65516(18) 0.0281(5) Uani 1 1 d .
H20 H -0.1937 0.4689 0.6577 0.034 Uiso 1 1 calc R
C13 C 0.9868(3) 0.1922(2) 1.07007(19) 0.0319(6) Uani 1 1 d .
H13 H 1.0367 0.1494 1.1047 0.038 Uiso 1 1 calc R
C4 C 0.3091(2) 0.13553(18) 0.54101(15) 0.0174(4) Uani 1 1 d .
C27 C 0.4219(3) 0.8295(3) 0.8607(2) 0.0417(7) Uani 1 1 d .
H27 H 0.3700 0.8574 0.9143 0.050 Uiso 1 1 calc R
C25 C 0.6171(3) 0.8659(2) 0.76003(18) 0.0258(5) Uani 1 1 d .
H25 H 0.6991 0.9179 0.7471 0.031 Uiso 1 1 calc R
C23 C 0.4518(2) 0.66834(18) 0.71855(15) 0.0175(4) Uani 1 1 d .
C5 C 0.2009(2) 0.0770(2) 0.46205(16) 0.0196(4) Uani 1 1 d .
C3 C 0.3751(2) 0.05669(19) 0.58528(16) 0.0197(4) Uani 1 1 d .
C2 C 0.4850(2) 0.10447(19) 0.66427(16) 0.0210(4) Uani 1 1 d .
H2 H 0.5308 0.0469 0.6838 0.025 Uiso 1 1 calc R
C1 C 0.6621(2) 0.35257(19) 0.83981(16) 0.0188(4) Uani 1 1 d .
C11 C 0.8298(3) 0.1924(2) 0.92957(18) 0.0254(5) Uani 1 1 d .
H11 H 0.7773 0.1497 0.8698 0.030 Uiso 1 1 calc R
C24 C 0.5720(2) 0.7476(2) 0.69815(17) 0.0217(4) Uani 1 1 d .
H24 H 0.6222 0.7216 0.6431 0.026 Uiso 1 1 calc R
C28 C 0.3787(3) 0.7096(2) 0.80112(19) 0.0351(6) Uani 1 1 d .
H28 H 0.2997 0.6563 0.8167 0.042 Uiso 1 1 calc R
C16 C 0.4275(2) 0.51580(19) 0.51242(15) 0.0168(4) Uani 1 1 d .
H16A H 0.3542 0.4568 0.4665 0.020 Uiso 1 1 calc R
H16B H 0.4268 0.5986 0.5021 0.020 Uiso 1 1 calc R
C7 C 0.1646(3) -0.0517(2) 0.43115(17) 0.0241(5) Uani 1 1 d .
H7 H 0.0940 -0.0883 0.3797 0.029 Uiso 1 1 calc R
C21 C -0.0289(2) 0.3951(2) 0.69141(18) 0.0266(5) Uani 1 1 d .
H21 H -0.0813 0.3342 0.7202 0.032 Uiso 1 1 calc R
C14 C 0.9934(3) 0.3180(2) 1.10566(17) 0.0270(5) Uani 1 1 d .
H14 H 1.0493 0.3606 1.1641 0.032 Uiso 1 1 calc R
C9 C 0.3364(3) -0.0748(2) 0.55132(17) 0.0251(5) Uani 1 1 d .
H9 H 0.3821 -0.1254 0.5806 0.030 Uiso 1 1 calc R
C15 C 0.9175(2) 0.3819(2) 1.05535(16) 0.0226(4) Uani 1 1 d .
H15 H 0.9223 0.4668 1.0804 0.027 Uiso 1 1 calc R
O3 O 0.2134(3) 0.36643(19) 0.92431(15) 0.0482(5) Uani 1 1 d .
C30 C 0.3653(4) 0.2455(3) 0.9703(2) 0.0540(8) Uani 1 1 d .
H30A H 0.4172 0.3236 1.0106 0.081 Uiso 1 1 calc GR
H30B H 0.4282 0.2061 0.9270 0.081 Uiso 1 1 calc GR
H30C H 0.3261 0.1920 1.0132 0.081 Uiso 1 1 calc GR
C31 C 0.1787(4) 0.1600(3) 0.8243(2) 0.0471(8) Uani 1 1 d .
H31A H 0.0865 0.1721 0.8061 0.071 Uiso 1 1 calc GR
H31B H 0.1691 0.0830 0.8459 0.071 Uiso 1 1 calc GR
H31C H 0.2351 0.1568 0.7673 0.071 Uiso 1 1 calc GR
C29 C 0.2509(3) 0.2680(3) 0.9095(2) 0.0354(6) Uani 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'
Ni Ni 0.3393 1.1124 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -15 0 0.1194 -1.2105 -14.6434 -0.4733 0.1310 -0.0553 0.9898
13 -1 -3 0.0902 13.4216 -1.1632 -2.6467 -0.9425 0.3309 -0.0456
-1 15 1 0.1361 -1.1560 15.1118 0.9527 0.0344 -0.0026 -0.9994
-13 2 3 0.0852 -13.4742 2.0017 2.6973 0.9436 -0.3308 -0.0100
1 -15 0 0.1214 0.8620 -15.1690 -0.4637 -0.0187 -0.0265 0.9995
-1 1 -19 0.1165 -1.3605 0.9817 -18.7827 0.3201 0.9190 0.2301
-1 16 -6 0.1251 -1.3284 15.6713 -5.8354 0.1263 0.3352 -0.9336
1 -1 19 0.1121 1.3316 -0.5943 18.6942 -0.3179 -0.9134 -0.2541
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
S1 Ni1 P1 92.06(2) .
O1 Ni1 S1 176.99(5) .
O1 Ni1 P1 84.99(5) .
O1 Ni1 N2 95.93(7) .
N2 Ni1 S1 87.03(5) .
N2 Ni1 P1 177.52(6) .
C1 S1 Ni1 96.16(7) .
C17 P1 Ni1 113.04(7) .
C17 P1 C23 101.93(10) .
C17 P1 C16 105.82(9) .
C23 P1 Ni1 120.07(7) .
C23 P1 C16 106.60(10) .
C16 P1 Ni1 108.35(7) .
C5 O2 C6 115.86(17) .
C4 O1 Ni1 126.08(13) .
C1 N1 N2 111.33(18) .
N1 N2 Ni1 122.50(13) .
C2 N2 Ni1 124.32(15) .
C2 N2 N1 113.18(18) .
C10 N3 H3 115.3 .
C1 N3 H3 115.3 .
C1 N3 C10 129.36(18) .
C17 C18 H18 119.9 .
C19 C18 H18 119.9 .
C19 C18 C17 120.1(2) .
C18 C17 P1 121.18(16) .
C18 C17 C22 119.6(2) .
C22 C17 P1 119.12(17) .
O2 C6 H6A 109.5 .
O2 C6 H6B 109.5 .
O2 C6 H6C 109.5 .
H6A C6 H6B 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C17 C22 H22 120.1 .
C21 C22 C17 119.9(2) .
C21 C22 H22 120.1 .
C7 C8 H8 120.1 .
C9 C8 H8 120.1 .
C9 C8 C7 119.7(2) .
C18 C19 H19 120.0 .
C20 C19 C18 120.0(2) .
C20 C19 H19 120.0 .
C13 C12 H12 119.4 .
C13 C12 C11 121.2(2) .
C11 C12 H12 119.4 .
C11 C10 N3 124.30(19) .
C11 C10 C15 118.8(2) .
C15 C10 N3 116.92(19) .
C27 C26 H26 120.1 .
C25 C26 H26 120.1 .
C25 C26 C27 119.8(2) .
C19 C20 H20 120.0 .
C19 C20 C21 120.0(2) .
C21 C20 H20 120.0 .
C12 C13 H13 120.3 .
C14 C13 C12 119.3(2) .
C14 C13 H13 120.3 .
O1 C4 C5 118.78(19) .
O1 C4 C3 123.95(18) .
C3 C4 C5 117.28(18) .
C26 C27 H27 120.1 .
C26 C27 C28 119.7(2) .
C28 C27 H27 120.1 .
C26 C25 H25 119.6 .
C26 C25 C24 120.8(2) .
C24 C25 H25 119.6 .
C24 C23 P1 123.04(17) .
C24 C23 C28 118.88(19) .
C28 C23 P1 118.07(16) .
O2 C5 C4 115.29(18) .
O2 C5 C7 124.23(19) .
C7 C5 C4 120.5(2) .
C4 C3 C2 122.28(19) .
C4 C3 C9 120.87(19) .
C9 C3 C2 116.8(2) .
N2 C2 C3 126.3(2) .
N2 C2 H2 116.8 .
C3 C2 H2 116.8 .
N1 C1 S1 122.72(16) .
N1 C1 N3 121.63(19) .
N3 C1 S1 115.65(15) .
C12 C11 C10 119.6(2) .
C12 C11 H11 120.2 .
C10 C11 H11 120.2 .
C25 C24 H24 120.0 .
C23 C24 C25 119.9(2) .
C23 C24 H24 120.0 .
C27 C28 H28 119.6 .
C23 C28 C27 120.8(2) .
C23 C28 H28 119.6 .
P1 C16 H16A 109.0 .
P1 C16 H16B 109.0 .
C16 C16 P1 112.73(18) 2_666
C16 C16 H16A 109.0 2_666
C16 C16 H16B 109.0 2_666
H16A C16 H16B 107.8 .
C8 C7 H7 119.4 .
C5 C7 C8 121.1(2) .
C5 C7 H7 119.4 .
C22 C21 H21 119.9 .
C20 C21 C22 120.3(2) .
C20 C21 H21 119.9 .
C13 C14 H14 119.7 .
C13 C14 C15 120.6(2) .
C15 C14 H14 119.7 .
C8 C9 C3 120.5(2) .
C8 C9 H9 119.7 .
C3 C9 H9 119.7 .
C10 C15 H15 119.8 .
C14 C15 C10 120.4(2) .
C14 C15 H15 119.8 .
H30A C30 H30B 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H31A C31 H31B 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C29 C31 H31A 109.5 .
C29 C31 H31B 109.5 .
C29 C31 H31C 109.5 .
O3 C29 C30 122.9(3) .
O3 C29 C31 120.4(3) .
C30 C29 C31 116.7(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S1 2.1269(6) .
Ni1 P1 2.1790(6) .
Ni1 O1 1.8673(14) .
Ni1 N2 1.8720(18) .
S1 C1 1.757(2) .
P1 C17 1.814(2) .
P1 C23 1.818(2) .
P1 C16 1.844(2) .
O2 C6 1.432(3) .
O2 C5 1.370(3) .
O1 C4 1.311(2) .
N1 N2 1.396(2) .
N1 C1 1.295(3) .
N2 C2 1.298(3) .
N3 H3 0.8597 .
N3 C10 1.401(3) .
N3 C1 1.366(3) .
C18 H18 0.9300 .
C18 C17 1.391(3) .
C18 C19 1.387(3) .
C17 C22 1.391(3) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C22 H22 0.9300 .
C22 C21 1.385(3) .
C8 H8 0.9300 .
C8 C7 1.401(3) .
C8 C9 1.364(3) .
C19 H19 0.9300 .
C19 C20 1.383(4) .
C12 H12 0.9300 .
C12 C13 1.380(3) .
C12 C11 1.390(3) .
C10 C11 1.398(3) .
C10 C15 1.401(3) .
C26 H26 0.9300 .
C26 C27 1.377(4) .
C26 C25 1.374(3) .
C20 H20 0.9300 .
C20 C21 1.384(4) .
C13 H13 0.9300 .
C13 C14 1.377(3) .
C4 C5 1.429(3) .
C4 C3 1.410(3) .
C27 H27 0.9300 .
C27 C28 1.388(3) .
C25 H25 0.9300 .
C25 C24 1.387(3) .
C23 C24 1.387(3) .
C23 C28 1.388(3) .
C5 C7 1.382(3) .
C3 C2 1.427(3) .
C3 C9 1.415(3) .
C2 H2 0.9300 .
C11 H11 0.9300 .
C24 H24 0.9300 .
C28 H28 0.9300 .
C16 C16 1.535(4) 2_666
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C7 H7 0.9300 .
C21 H21 0.9300 .
C14 H14 0.9300 .
C14 C15 1.384(3) .
C9 H9 0.9300 .
C15 H15 0.9300 .
O3 C29 1.205(3) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C30 C29 1.458(4) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C31 C29 1.521(4) .
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
_geom_torsion_site_symmetry_4
Ni1 S1 C1 N1 -0.2(2) .
Ni1 S1 C1 N3 179.05(15) .
Ni1 P1 C17 C18 -172.34(15) .
Ni1 P1 C17 C22 10.68(18) .
Ni1 P1 C23 C24 90.64(19) .
Ni1 P1 C23 C28 -88.7(2) .
Ni1 P1 C16 C16 -39.5(2) 2_666
Ni1 O1 C4 C5 170.20(14) .
Ni1 O1 C4 C3 -9.9(3) .
Ni1 N2 C2 C3 -3.4(3) .
S1 Ni1 N2 N1 -4.99(15) .
S1 Ni1 N2 C2 175.11(19) .
P1 Ni1 O1 C4 -171.37(17) .
P1 C17 C22 C21 177.10(16) .
P1 C23 C24 C25 -179.26(18) .
P1 C23 C28 C27 -178.6(2) .
O2 C5 C7 C8 179.5(2) .
O1 Ni1 N2 N1 175.50(16) .
O1 Ni1 N2 C2 -4.4(2) .
O1 C4 C5 O2 0.1(3) .
O1 C4 C5 C7 179.6(2) .
O1 C4 C3 C2 -0.3(3) .
O1 C4 C3 C9 -179.1(2) .
N1 N2 C2 C3 176.7(2) .
N2 Ni1 O1 C4 10.94(18) .
N2 N1 C1 S1 -3.1(3) .
N2 N1 C1 N3 177.71(19) .
N3 C10 C11 C12 -177.9(2) .
N3 C10 C15 C14 178.9(2) .
C18 C17 C22 C21 0.1(3) .
C18 C19 C20 C21 0.1(3) .
C17 P1 C23 C24 -143.59(19) .
C17 P1 C23 C28 37.1(2) .
C17 P1 C16 C16 -160.99(19) 2_666
C17 C18 C19 C20 1.9(3) .
C17 C22 C21 C20 1.9(3) .
C6 O2 C5 C4 -177.46(19) .
C6 O2 C5 C7 3.0(3) .
C19 C18 C17 P1 -178.96(17) .
C19 C18 C17 C22 -2.0(3) .
C19 C20 C21 C22 -2.0(3) .
C12 C13 C14 C15 1.1(4) .
C10 N3 C1 S1 178.02(18) .
C10 N3 C1 N1 -2.7(4) .
C26 C27 C28 C23 -2.6(5) .
C26 C25 C24 C23 -1.6(4) .
C13 C12 C11 C10 -1.6(4) .
C13 C14 C15 C10 -0.4(4) .
C4 C5 C7 C8 -0.1(4) .
C4 C3 C2 N2 7.5(4) .
C4 C3 C9 C8 -1.1(4) .
C27 C26 C25 C24 1.1(4) .
C25 C26 C27 C28 1.0(5) .
C23 P1 C17 C18 57.39(19) .
C23 P1 C17 C22 -119.59(17) .
C23 P1 C16 C16 91.0(2) 2_666
C5 C4 C3 C2 179.6(2) .
C5 C4 C3 C9 0.9(3) .
C3 C4 C5 O2 -179.88(19) .
C3 C4 C5 C7 -0.3(3) .
C2 C3 C9 C8 -179.9(2) .
C1 N1 N2 Ni1 5.8(2) .
C1 N1 N2 C2 -174.3(2) .
C1 N3 C10 C11 4.9(4) .
C1 N3 C10 C15 -175.2(2) .
C11 C12 C13 C14 0.0(4) .
C11 C10 C15 C14 -1.2(3) .
C24 C23 C28 C27 2.0(4) .
C28 C23 C24 C25 0.1(3) .
C16 P1 C17 C18 -53.92(19) .
C16 P1 C17 C22 129.10(17) .
C16 P1 C23 C24 -32.9(2) .
C16 P1 C23 C28 147.8(2) .
C7 C8 C9 C3 0.7(4) .
C9 C8 C7 C5 -0.1(4) .
C9 C3 C2 N2 -173.7(2) .
C15 C10 C11 C12 2.2(3) .
