#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:02:31 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/69/7716903.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_7716903
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         'C20 H24 N2 Ni O2 P S2, Cl O4'
_chemical_formula_sum            'C20 H24 Cl N2 Ni O6 P S2'
_chemical_formula_weight         577.66
_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             2016-10-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2023-10-03 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                99.859(5)
_cell_angle_beta                 97.908(4)
_cell_angle_gamma                105.106(5)
_cell_formula_units_Z            2
_cell_length_a                   7.2158(3)
_cell_length_b                   10.0031(8)
_cell_length_c                   18.9825(10)
_cell_measurement_reflns_used    3689
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.7383
_cell_measurement_theta_min      2.1557
_cell_volume                     1279.15(14)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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_temperature      293
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -58.00   35.00   1.0000   47.5900
omega____ theta____ kappa____ phi______ frames
    -       11.7464  -57.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   68.00   1.0000   47.5900
omega____ theta____ kappa____ phi______ frames
    -       11.7464   72.0000  -26.0000 80

#__ type_ start__ end____ width___ exp.time_
  3 omega  -13.00   82.00   1.0000   47.5900
omega____ theta____ kappa____ phi______ frames
    -       11.7464   57.0000 -150.0000 95
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0608961000
_diffrn_orient_matrix_UB_12      0.0453127000
_diffrn_orient_matrix_UB_13      -0.0008070000
_diffrn_orient_matrix_UB_21      0.0345658000
_diffrn_orient_matrix_UB_22      0.0209515000
_diffrn_orient_matrix_UB_23      -0.0308120000
_diffrn_orient_matrix_UB_31      -0.0765390000
_diffrn_orient_matrix_UB_32      -0.0562802000
_diffrn_orient_matrix_UB_33      -0.0233054000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9842
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.804
_diffrn_reflns_theta_min         2.160
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
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)
;
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       plate
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.2747
_exptl_crystal_size_min          0.0631
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0589
_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)+(0.0819P)²+0.8576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3907
_reflns_number_total             5964
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01915f2.cif
_cod_data_source_block           mv40a
_cod_depositor_comments
'Adding full bibliography for 7716902--7716918.cif.'
_cod_original_cell_volume        1279.16(13)
_cod_database_code               7716903
_chemical_oxdiff_formula         'C40 H48 N4 O8 P2 S4 Cl2 Ni2'
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_shelx_shelxl_version_number     2014/7
_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 0.43937(8) 0.72830(5) 0.67274(2) 0.0515(2) Uani 1 1 d . . . . .
S1 S 0.4731(2) 0.90037(13) 0.61091(6) 0.0766(4) Uani 1 1 d . . . . .
S2 S 0.2671(2) 0.57491(13) 0.57162(6) 0.0793(4) Uani 1 1 d . . . . .
P1 P 0.2958(2) 0.74855(14) 0.53089(6) 0.0702(4) Uani 1 1 d . . . . .
O1 O 0.0980(6) 0.7738(4) 0.50590(18) 0.0862(11) Uani 1 1 d . . . . .
O2 O 0.3833(6) 0.7418(4) 0.45985(18) 0.0908(11) Uani 1 1 d . . . . .
N6 N 0.6460(4) 0.9530(3) 0.80508(17) 0.0484(7) Uani 1 1 d . . . . .
N7 N 0.3874(5) 0.4800(4) 0.74300(18) 0.0516(8) Uani 1 1 d . . . . .
C1 C 0.5697(6) 0.8636(4) 0.7557(2) 0.0483(9) Uani 1 1 d . . . . .
C2 C 0.4121(6) 0.5777(4) 0.7184(2) 0.0507(9) Uani 1 1 d . . . . .
C3 C 0.2903(9) 0.6312(8) 0.3971(3) 0.104(2) Uani 1 1 d . . . . .
H3A H 0.3330 0.6596 0.3548 0.156 Uiso 1 1 calc GR . . . .
H3B H 0.1511 0.6129 0.3911 0.156 Uiso 1 1 calc GR . . . .
H3C H 0.3243 0.5467 0.4032 0.156 Uiso 1 1 calc GR . . . .
C4 C -0.0407(9) 0.7830(7) 0.5529(3) 0.105(2) Uani 1 1 d . . . . .
H4A H -0.1655 0.7737 0.5242 0.158 Uiso 1 1 calc GR . . . .
H4B H 0.0041 0.8731 0.5867 0.158 Uiso 1 1 calc GR . . . .
H4C H -0.0530 0.7083 0.5793 0.158 Uiso 1 1 calc GR . . . .
C11 C 0.7417(5) 1.0677(4) 0.8629(2) 0.0487(9) Uani 1 1 d . . . . .
C12 C 0.8146(6) 1.1982(4) 0.8458(2) 0.0571(10) Uani 1 1 d . . . . .
C13 C 0.9103(7) 1.3104(5) 0.9044(3) 0.0831(16) Uani 1 1 d . . . . .
H13 H 0.9636 1.3999 0.8957 0.100 Uiso 1 1 calc R . . . .
C14 C 0.9280(8) 1.2924(6) 0.9743(3) 0.0902(17) Uani 1 1 d . . . . .
H14 H 0.9935 1.3692 1.0125 0.108 Uiso 1 1 calc R . . . .
C15 C 0.8496(8) 1.1612(6) 0.9888(3) 0.0804(15) Uani 1 1 d . . . . .
H15 H 0.8621 1.1510 1.0369 0.096 Uiso 1 1 calc R . . . .
C16 C 0.7530(6) 1.0448(5) 0.9337(2) 0.0602(11) Uani 1 1 d . . . . .
C17 C 0.6659(9) 0.9018(6) 0.9477(3) 0.0833(15) Uani 1 1 d . . . . .
H17A H 0.5289 0.8693 0.9266 0.125 Uiso 1 1 calc GR . . . .
H17B H 0.6828 0.9074 0.9993 0.125 Uiso 1 1 calc GR . . . .
H17C H 0.7299 0.8367 0.9262 0.125 Uiso 1 1 calc GR . . . .
C18 C 0.7882(7) 1.2159(6) 0.7693(3) 0.0736(13) Uani 1 1 d . . . . .
H18A H 0.8421 1.1522 0.7406 0.110 Uiso 1 1 calc GR . . . .
H18B H 0.8541 1.3118 0.7679 0.110 Uiso 1 1 calc GR . . . .
H18C H 0.6513 1.1950 0.7498 0.110 Uiso 1 1 calc GR . . . .
C21 C 0.3504(6) 0.3593(4) 0.7727(2) 0.0506(9) Uani 1 1 d . . . . .
C22 C 0.4114(6) 0.3784(5) 0.8480(2) 0.0584(10) Uani 1 1 d . . . . .
C23 C 0.3749(7) 0.2584(5) 0.8759(3) 0.0697(12) Uani 1 1 d . . . . .
H23 H 0.4137 0.2664 0.9256 0.084 Uiso 1 1 calc R . . . .
C24 C 0.2820(7) 0.1260(5) 0.8319(3) 0.0718(13) Uani 1 1 d . . . . .
H24 H 0.2572 0.0463 0.8521 0.086 Uiso 1 1 calc R . . . .
C25 C 0.2261(7) 0.1119(5) 0.7581(3) 0.0657(12) Uani 1 1 d . . . . .
H25 H 0.1660 0.0221 0.7287 0.079 Uiso 1 1 calc R . . . .
C26 C 0.2577(6) 0.2292(5) 0.7268(2) 0.0559(10) Uani 1 1 d . . . . .
C27 C 0.1940(8) 0.2135(6) 0.6464(3) 0.0823(15) Uani 1 1 d . . . . .
H27A H 0.1584 0.2960 0.6375 0.123 Uiso 1 1 calc GR . . . .
H27B H 0.0833 0.1309 0.6281 0.123 Uiso 1 1 calc GR . . . .
H27C H 0.2994 0.2035 0.6221 0.123 Uiso 1 1 calc GR . . . .
C28 C 0.5110(9) 0.5235(6) 0.8948(3) 0.0885(17) Uani 1 1 d . . . . .
H28A H 0.6198 0.5696 0.8750 0.133 Uiso 1 1 calc GR . . . .
H28B H 0.5570 0.5153 0.9433 0.133 Uiso 1 1 calc GR . . . .
H28C H 0.4200 0.5784 0.8961 0.133 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.00075(17) 0.68647(12) 0.78212(6) 0.0647(3) Uani 1 1 d . . . . .
O3 O -0.0573(15) 0.5548(6) 0.7560(6) 0.289(6) Uani 1 1 d . . . . .
O4 O 0.021(2) 0.7430(10) 0.7261(5) 0.305(6) Uani 1 1 d . . . . .
O5 O -0.1044(9) 0.7432(9) 0.8259(3) 0.193(3) Uani 1 1 d . . . . .
O6 O 0.1823(10) 0.7222(13) 0.8204(4) 0.282(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'
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
-9 9 0 0.1423 -9.0000 9.0000 -0.0000 0.9552 -0.1239 0.1811
0 -12 -9 0.1078 0.0000 -12.0000 -9.0000 -0.5352 0.0234 0.8849
0 12 9 0.1258 0.0000 12.0000 9.0000 0.5352 -0.0234 -0.8849
9 -6 6 0.1028 9.0000 -6.0000 6.0000 -0.8245 0.0029 -0.4901
1 1 -26 0.0261 1.0000 1.0000 -26.0000 0.0063 0.8544 0.4762
-1 -1 26 0.0371 -1.0000 -1.0000 26.0000 -0.0063 -0.8544 -0.4762
-1 1 26 0.0389 -1.0000 1.0000 26.0000 0.0842 -0.8122 -0.5885
0 -1 -25 0.0315 0.0000 -1.0000 -25.0000 -0.0241 0.7467 0.6414
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
S2 Ni1 S1 89.01(5) . . ?
C1 Ni1 S1 88.49(12) . . ?
C1 Ni1 S2 175.75(13) . . ?
C1 Ni1 C2 94.79(16) . . ?
C2 Ni1 S1 176.18(12) . . ?
C2 Ni1 S2 87.83(12) . . ?
P1 S1 Ni1 83.66(6) . . ?
P1 S2 Ni1 83.47(5) . . ?
S1 P1 Ni1 51.92(4) . . ?
S1 P1 S2 103.33(7) . . ?
S2 P1 Ni1 51.70(4) . . ?
O1 P1 Ni1 125.11(15) . . ?
O1 P1 S1 114.09(16) . . ?
O1 P1 S2 112.59(17) . . ?
O1 P1 O2 102.4(2) . . ?
O2 P1 Ni1 132.51(17) . . ?
O2 P1 S1 110.78(17) . . ?
O2 P1 S2 114.06(18) . . ?
C4 O1 P1 123.0(4) . . ?
C3 O2 P1 120.7(4) . . ?
C1 N6 C11 176.8(4) . . ?
C2 N7 C21 178.1(4) . . ?
N6 C1 Ni1 175.8(3) . . ?
N7 C2 Ni1 175.9(4) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 H4A 109.5 . . ?
O1 C4 H4B 109.5 . . ?
O1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N6 C11 C16 118.3(4) . . ?
C12 C11 N6 117.2(4) . . ?
C12 C11 C16 124.5(4) . . ?
C11 C12 C13 116.0(4) . . ?
C11 C12 C18 121.4(4) . . ?
C13 C12 C18 122.6(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.5(5) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(5) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C17 121.2(4) . . ?
C15 C16 C11 116.1(4) . . ?
C15 C16 C17 122.6(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C21 C22 117.5(4) . . ?
C26 C21 N7 118.6(4) . . ?
C26 C21 C22 123.8(4) . . ?
C21 C22 C28 121.0(4) . . ?
C23 C22 C21 116.5(4) . . ?
C23 C22 C28 122.5(4) . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.5(5) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(4) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 116.9(4) . . ?
C21 C26 C27 122.1(4) . . ?
C25 C26 C27 120.9(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 Cl1 O4 104.6(7) . . ?
O3 Cl1 O5 118.3(6) . . ?
O3 Cl1 O6 109.7(7) . . ?
O4 Cl1 O5 113.3(6) . . ?
O4 Cl1 O6 103.8(8) . . ?
O6 Cl1 O5 106.3(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
Ni1 S1 2.2251(13) . ?
Ni1 S2 2.2191(12) . ?
Ni1 C1 1.843(4) . ?
Ni1 C2 1.844(4) . ?
S1 P1 1.9782(17) . ?
S2 P1 1.9934(17) . ?
P1 O1 1.540(4) . ?
P1 O2 1.564(4) . ?
O1 C4 1.439(7) . ?
O2 C3 1.426(7) . ?
N6 C1 1.138(5) . ?
N6 C11 1.394(5) . ?
N7 C2 1.138(5) . ?
N7 C21 1.397(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C11 C12 1.386(6) . ?
C11 C16 1.396(6) . ?
C12 C13 1.390(7) . ?
C12 C18 1.485(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.364(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(6) . ?
C16 C17 1.490(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 1.400(6) . ?
C21 C26 1.379(6) . ?
C22 C23 1.372(6) . ?
C22 C28 1.501(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(6) . ?
C26 C27 1.500(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Cl1 O3 1.260(6) . ?
Cl1 O4 1.296(7) . ?
Cl1 O5 1.350(5) . ?
Cl1 O6 1.333(6) . ?
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 O1 C4 -3.1(5) . . . . ?
Ni1 P1 O2 C3 116.8(4) . . . . ?
S1 P1 O1 C4 -62.4(5) . . . . ?
S1 P1 O2 C3 173.7(4) . . . . ?
S2 P1 O1 C4 55.0(5) . . . . ?
S2 P1 O2 C3 57.6(5) . . . . ?
O1 P1 O2 C3 -64.3(5) . . . . ?
O2 P1 O1 C4 177.9(4) . . . . ?
N6 C11 C12 C13 -179.6(4) . . . . ?
N6 C11 C12 C18 1.3(6) . . . . ?
N6 C11 C16 C15 179.7(4) . . . . ?
N6 C11 C16 C17 0.1(6) . . . . ?
N7 C21 C22 C23 -179.5(4) . . . . ?
N7 C21 C22 C28 0.6(6) . . . . ?
N7 C21 C26 C25 179.1(4) . . . . ?
N7 C21 C26 C27 -0.6(6) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
C12 C11 C16 C15 -2.1(7) . . . . ?
C12 C11 C16 C17 178.3(4) . . . . ?
C12 C13 C14 C15 -0.4(9) . . . . ?
C13 C14 C15 C16 0.5(9) . . . . ?
C14 C15 C16 C11 0.7(8) . . . . ?
C14 C15 C16 C17 -179.7(5) . . . . ?
C16 C11 C12 C13 2.3(6) . . . . ?
C16 C11 C12 C18 -176.8(4) . . . . ?
C18 C12 C13 C14 178.1(5) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C22 C21 C26 C25 -0.5(6) . . . . ?
C22 C21 C26 C27 179.8(4) . . . . ?
C22 C23 C24 C25 0.9(8) . . . . ?
C23 C24 C25 C26 -1.3(7) . . . . ?
C24 C25 C26 C21 1.1(7) . . . . ?
C24 C25 C26 C27 -179.2(4) . . . . ?
C26 C21 C22 C23 0.1(7) . . . . ?
C26 C21 C22 C28 -179.8(4) . . . . ?
C28 C22 C23 C24 179.6(5) . . . . ?
