#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:02:31 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/69/7716906.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_7716906
loop_
_publ_author_name
'Álvarez-Miguel, Lucía'
'Del Carmen-Rodríguez, Clara'
'Valle, María'
'Álvarez, Celedonio M'
'Martín-Álvarez, José M'
'García-Rodríguez, Raúl'
'Miguel, Daniel'
_publ_section_title
;
 Synthesis and reactivity of air stable Ni(II) complexes with isocyanides
 and dialkyldithiophosphate ligands: acyclic diaminocarbene formation.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15101
_journal_page_last               15112
_journal_paper_doi               10.1039/d4dt01915f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C22 H28 N2 Ni O2 P S2, Cl O4'
_chemical_formula_sum            'C22 H28 Cl N2 Ni O6 P S2'
_chemical_formula_weight         605.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-10-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-10-03 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                100.452(4)
_cell_angle_beta                 100.473(4)
_cell_angle_gamma                100.035(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7849(4)
_cell_length_b                   9.6864(4)
_cell_length_c                   19.6397(10)
_cell_measurement_reflns_used    4884
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8950
_cell_measurement_theta_min      2.7020
_cell_volume                     1398.88(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -16.00   74.00   1.0000   11.9650
omega____ theta____ kappa____ phi______ frames
    -       11.9027   57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega  -37.00   62.00   1.0000   11.9650
omega____ theta____ kappa____ phi______ frames
    -      -10.1058   57.0000  120.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -18.00    8.00   1.0000   11.9650
omega____ theta____ kappa____ phi______ frames
    -      -10.1058  -99.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -77.00   11.00   1.0000   11.9650
omega____ theta____ kappa____ phi______ frames
    -      -10.1058  -57.0000  -30.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0676868000
_diffrn_orient_matrix_UB_12      0.0072122000
_diffrn_orient_matrix_UB_13      -0.0196885000
_diffrn_orient_matrix_UB_21      -0.0629191000
_diffrn_orient_matrix_UB_22      -0.0390094000
_diffrn_orient_matrix_UB_23      -0.0313424000
_diffrn_orient_matrix_UB_31      -0.0213987000
_diffrn_orient_matrix_UB_32      0.0650978000
_diffrn_orient_matrix_UB_33      -0.0068974000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11919
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.774
_diffrn_reflns_theta_min         2.162
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6565
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0718
_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)+(0.1336P)²+0.9539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2105
_refine_ls_wR_factor_ref         0.2432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4470
_reflns_number_total             6565
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01915f2.cif
_cod_data_source_block           dm491a
_cod_depositor_comments
'Adding full bibliography for 7716902--7716918.cif.'
_cod_database_code               7716906
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C22  H28  N2  O6  P1  S2 Cl1 Ni1'
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32-C33 = C42-C43
 1.498 with sigma of 0.004
 O31-C32 = O41-C42
 1.442 with sigma of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C42(H42A,H42B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C33(H33A,H33B,H33C), C43(H43A,H43B,H43C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.38938(8) 0.23999(5) 0.68990(3) 0.0635(3) Uani 1 1 d . . . . .
S1 S 0.3786(2) 0.41363(14) 0.63042(7) 0.0912(5) Uani 1 1 d . . . . .
S2 S 0.2273(3) 0.08355(14) 0.59283(7) 0.0963(5) Uani 1 1 d . . . . .
P1 P 0.2328(2) 0.25691(16) 0.55111(7) 0.0859(4) Uani 1 1 d . . . . .
O31 O 0.0473(7) 0.2797(5) 0.5214(2) 0.1093(13) Uani 1 1 d D . . . .
O41 O 0.3259(8) 0.2556(5) 0.4866(2) 0.1257(16) Uani 1 1 d D . . . .
N1 N 0.3743(5) -0.0038(4) 0.76349(19) 0.0629(8) Uani 1 1 d . . . . .
N2 N 0.6197(5) 0.4615(4) 0.81310(19) 0.0634(8) Uani 1 1 d . . . . .
C1 C 0.3864(6) 0.0914(5) 0.7365(2) 0.0606(9) Uani 1 1 d . . . . .
C2 C 0.5313(6) 0.3752(4) 0.7674(2) 0.0601(9) Uani 1 1 d . . . . .
C11 C 0.3428(6) -0.1260(4) 0.7922(2) 0.0603(10) Uani 1 1 d . . . . .
C12 C 0.2313(6) -0.2486(5) 0.7491(2) 0.0653(10) Uani 1 1 d . . . . .
C13 C 0.2043(7) -0.3680(5) 0.7787(3) 0.0761(13) Uani 1 1 d . . . . .
H13 H 0.1291 -0.4531 0.7515 0.091 Uiso 1 1 calc R U . . .
C14 C 0.2858(7) -0.3627(5) 0.8464(3) 0.0780(13) Uani 1 1 d . . . . .
H14 H 0.2661 -0.4444 0.8649 0.094 Uiso 1 1 calc R U . . .
C15 C 0.3987(7) -0.2370(5) 0.8888(3) 0.0776(13) Uani 1 1 d . . . . .
H15 H 0.4529 -0.2355 0.9353 0.093 Uiso 1 1 calc R U . . .
C16 C 0.4301(7) -0.1154(5) 0.8623(2) 0.0684(11) Uani 1 1 d . . . . .
C17 C 0.1411(8) -0.2505(6) 0.6748(3) 0.0937(16) Uani 1 1 d . . . . .
H17A H 0.0799 -0.1726 0.6751 0.141 Uiso 1 1 calc R U . . .
H17B H 0.0565 -0.3400 0.6552 0.141 Uiso 1 1 calc R U . . .
H17C H 0.2290 -0.2402 0.6465 0.141 Uiso 1 1 calc R U . . .
C18 C 0.5518(10) 0.0206(6) 0.9049(3) 0.1009(19) Uani 1 1 d . . . . .
H18A H 0.6416 0.0506 0.8799 0.151 Uiso 1 1 calc R U . . .
H18B H 0.6082 0.0052 0.9498 0.151 Uiso 1 1 calc R U . . .
H18C H 0.4842 0.0937 0.9127 0.151 Uiso 1 1 calc R U . . .
C21 C 0.7304(6) 0.5706(4) 0.8677(3) 0.0663(11) Uani 1 1 d . . . . .
C22 C 0.7569(8) 0.5482(5) 0.9364(3) 0.0834(14) Uani 1 1 d . . . . .
C23 C 0.8662(10) 0.6592(7) 0.9884(4) 0.110(2) Uani 1 1 d . . . . .
H23 H 0.8901 0.6471 1.0349 0.132 Uiso 1 1 calc R U . . .
C24 C 0.9401(10) 0.7855(7) 0.9747(4) 0.118(2) Uani 1 1 d . . . . .
H24 H 1.0095 0.8596 1.0115 0.142 Uiso 1 1 calc R U . . .
C25 C 0.9118(8) 0.8039(6) 0.9049(5) 0.104(2) Uani 1 1 d . . . . .
H25 H 0.9675 0.8893 0.8956 0.125 Uiso 1 1 calc R U . . .
C26 C 0.8024(7) 0.6979(5) 0.8492(3) 0.0776(13) Uani 1 1 d . . . . .
C27 C 0.6735(11) 0.4081(6) 0.9518(3) 0.109(2) Uani 1 1 d . . . . .
H27A H 0.5463 0.3884 0.9343 0.164 Uiso 1 1 calc R U . . .
H27B H 0.6997 0.4146 1.0021 0.164 Uiso 1 1 calc R U . . .
H27C H 0.7213 0.3320 0.9288 0.164 Uiso 1 1 calc R U . . .
C28 C 0.7622(9) 0.7174(6) 0.7757(3) 0.0957(17) Uani 1 1 d . . . . .
H28A H 0.7896 0.6397 0.7446 0.143 Uiso 1 1 calc R U . . .
H28B H 0.8332 0.8068 0.7729 0.143 Uiso 1 1 calc R U . . .
H28C H 0.6377 0.7182 0.7619 0.143 Uiso 1 1 calc R U . . .
C33 C -0.1912(13) 0.3965(12) 0.5472(7) 0.209(6) Uani 1 1 d D . . . .
H33A H -0.2586 0.3655 0.4990 0.314 Uiso 1 1 calc R U . . .
H33B H -0.1124 0.4879 0.5529 0.314 Uiso 1 1 calc R U . . .
H33C H -0.2715 0.4054 0.5787 0.314 Uiso 1 1 calc R U . . .
C32 C -0.0838(11) 0.2889(10) 0.5641(5) 0.148(3) Uani 1 1 d D . . . .
H32A H -0.0240 0.3159 0.6139 0.177 Uiso 1 1 calc R U . . .
H32B H -0.1630 0.1954 0.5558 0.177 Uiso 1 1 calc R U . . .
C43 C 0.4030(12) 0.1506(12) 0.3804(5) 0.179(5) Uani 1 1 d D . . . .
H43A H 0.3416 0.1452 0.3326 0.269 Uiso 1 1 calc R U . . .
H43B H 0.4659 0.0738 0.3811 0.269 Uiso 1 1 calc R U . . .
H43C H 0.4867 0.2412 0.3979 0.269 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0295(2) 0.19179(15) 0.78405(9) 0.0982(5) Uani 1 1 d . . . . .
O1 O -0.1437(13) 0.2043(14) 0.8245(5) 0.276(6) Uani 1 1 d . . . . .
O2 O -0.073(3) 0.247(2) 0.7309(6) 0.431(13) Uani 1 1 d . . . . .
O3 O 0.1317(14) 0.2701(9) 0.8014(11) 0.353(11) Uani 1 1 d . . . . .
O4 O -0.0229(12) 0.0583(7) 0.7552(8) 0.287(7) Uani 1 1 d . . . . .
C42 C 0.2716(11) 0.1379(9) 0.4260(4) 0.151(3) Uani 1 1 d D . . . .
H42A H 0.1541 0.1391 0.3994 0.181 Uiso 1 1 calc R U . . .
H42B H 0.2647 0.0477 0.4413 0.181 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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
0 0 -26 0.1125 -0.0000 0.0000 -26.0000 0.5119 0.8149 0.1793
0 0 26 0.1045 0.0000 -0.0000 26.0000 -0.5119 -0.8149 -0.1793
-10 0 0 0.1798 -10.0000 0.0000 0.0000 -0.6769 0.6292 0.2140
0 13 -12 0.2504 0.0000 13.0000 -12.0000 0.3300 -0.1310 0.9290
8 -5 -19 0.1946 8.0000 -5.0000 -19.0000 0.8795 0.2872 -0.3656
-11 4 5 0.1993 -11.0000 4.0000 5.0000 -0.8141 0.3794 0.4613
-1 -13 9 0.2710 -1.0000 -13.0000 9.0000 -0.3386 0.2880 -0.8869
9 5 -9 0.3231 9.0000 5.0000 -9.0000 0.8224 -0.4792 0.1950
3 -10 21 0.2211 3.0000 -10.0000 21.0000 -0.2825 -0.4569 -0.8600
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
S1 Ni1 S2 88.89(6) . . ?
S1 Ni1 P1 44.25(5) . . ?
S2 Ni1 P1 44.65(5) . . ?
C1 Ni1 S1 176.99(14) . . ?
C1 Ni1 S2 88.63(13) . . ?
C1 Ni1 P1 133.22(13) . . ?
C1 Ni1 C2 93.93(18) . . ?
C2 Ni1 S1 88.61(13) . . ?
C2 Ni1 S2 176.74(13) . . ?
C2 Ni1 P1 132.84(12) . . ?
P1 S1 Ni1 84.26(6) . . ?
P1 S2 Ni1 83.86(6) . . ?
S1 P1 Ni1 51.49(5) . . ?
S1 P1 S2 102.97(8) . . ?
S2 P1 Ni1 51.49(5) . . ?
O31 P1 Ni1 129.81(18) . . ?
O31 P1 S1 114.40(19) . . ?
O31 P1 S2 113.4(2) . . ?
O31 P1 O41 103.2(3) . . ?
O41 P1 Ni1 126.8(2) . . ?
O41 P1 S1 107.8(2) . . ?
O41 P1 S2 115.3(2) . . ?
C32 O31 P1 121.7(5) . . ?
C42 O41 P1 120.9(4) . . ?
C1 N1 C11 174.4(5) . . ?
C2 N2 C21 177.9(4) . . ?
N1 C1 Ni1 176.0(4) . . ?
N2 C2 Ni1 177.3(4) . . ?
C12 C11 N1 118.0(4) . . ?
C12 C11 C16 124.4(4) . . ?
C16 C11 N1 117.6(4) . . ?
C11 C12 C13 116.6(4) . . ?
C11 C12 C17 121.1(4) . . ?
C13 C12 C17 122.2(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C18 121.2(4) . . ?
C15 C16 C11 116.5(4) . . ?
C15 C16 C18 122.3(5) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C21 C26 117.0(4) . . ?
C22 C21 N2 118.4(4) . . ?
C22 C21 C26 124.6(4) . . ?
C21 C22 C27 121.2(5) . . ?
C23 C22 C21 116.2(5) . . ?
C23 C22 C27 122.5(6) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.5(7) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(6) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.5(6) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C28 121.9(5) . . ?
C25 C26 C21 115.3(6) . . ?
C25 C26 C28 122.7(5) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
O31 C32 C33 111.2(8) . . ?
O31 C32 H32A 109.4 . . ?
O31 C32 H32B 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
O1 Cl1 O4 115.9(8) . . ?
O2 Cl1 O1 109.1(12) . . ?
O2 Cl1 O3 92.9(11) . . ?
O2 Cl1 O4 104.1(11) . . ?
O3 Cl1 O1 122.3(9) . . ?
O3 Cl1 O4 108.6(6) . . ?
O41 C42 C43 109.2(6) . . ?
O41 C42 H42A 109.8 . . ?
O41 C42 H42B 109.8 . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
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
Ni1 S1 2.2196(13) . ?
Ni1 S2 2.2212(14) . ?
Ni1 P1 2.8223(14) . ?
Ni1 C1 1.840(4) . ?
Ni1 C2 1.847(5) . ?
S1 P1 1.979(2) . ?
S2 P1 1.995(2) . ?
P1 O31 1.526(5) . ?
P1 O41 1.568(5) . ?
O31 C32 1.439(4) . ?
O41 C42 1.433(4) . ?
N1 C1 1.143(5) . ?
N1 C11 1.403(5) . ?
N2 C2 1.132(5) . ?
N2 C21 1.395(6) . ?
C11 C12 1.374(6) . ?
C11 C16 1.397(6) . ?
C12 C13 1.386(7) . ?
C12 C17 1.495(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.352(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(6) . ?
C16 C18 1.487(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C22 1.390(7) . ?
C21 C26 1.400(7) . ?
C22 C23 1.375(8) . ?
C22 C27 1.506(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.353(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.397(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(8) . ?
C26 C28 1.474(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C32 1.491(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C42 1.481(4) . ?
Cl1 O1 1.303(7) . ?
Cl1 O2 1.275(15) . ?
Cl1 O3 1.298(9) . ?
Cl1 O4 1.328(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 O31 C32 -3.4(7) . . . . ?
Ni1 P1 O41 C42 113.3(6) . . . . ?
S1 P1 O31 C32 -62.6(6) . . . . ?
S1 P1 O41 C42 168.1(6) . . . . ?
S2 P1 O31 C32 55.1(6) . . . . ?
S2 P1 O41 C42 53.7(7) . . . . ?
P1 O31 C32 C33 143.0(7) . . . . ?
P1 O41 C42 C43 -169.0(7) . . . . ?
O31 P1 O41 C42 -70.5(7) . . . . ?
O41 P1 O31 C32 -179.5(6) . . . . ?
N1 C11 C12 C13 179.3(4) . . . . ?
N1 C11 C12 C17 -2.1(7) . . . . ?
N1 C11 C16 C15 -179.2(4) . . . . ?
N1 C11 C16 C18 0.1(7) . . . . ?
N2 C21 C22 C23 -179.6(5) . . . . ?
N2 C21 C22 C27 1.9(8) . . . . ?
N2 C21 C26 C25 180.0(4) . . . . ?
N2 C21 C26 C28 0.7(7) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
C12 C11 C16 C15 -0.7(7) . . . . ?
C12 C11 C16 C18 178.7(5) . . . . ?
C12 C13 C14 C15 0.4(8) . . . . ?
C13 C14 C15 C16 -0.3(8) . . . . ?
C14 C15 C16 C11 0.5(7) . . . . ?
C14 C15 C16 C18 -178.9(5) . . . . ?
C16 C11 C12 C13 0.7(7) . . . . ?
C16 C11 C12 C17 179.3(5) . . . . ?
C17 C12 C13 C14 -179.1(5) . . . . ?
C21 C22 C23 C24 2.0(10) . . . . ?
C22 C21 C26 C25 2.3(8) . . . . ?
C22 C21 C26 C28 -177.0(5) . . . . ?
C22 C23 C24 C25 -2.6(12) . . . . ?
C23 C24 C25 C26 3.0(11) . . . . ?
C24 C25 C26 C21 -2.7(9) . . . . ?
C24 C25 C26 C28 176.6(6) . . . . ?
C26 C21 C22 C23 -1.9(8) . . . . ?
C26 C21 C22 C27 179.6(6) . . . . ?
C27 C22 C23 C24 -179.5(7) . . . . ?
