#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:02:31 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/69/7716907.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_7716907
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         'C24 H32 N2 Ni O2 P S2, Cl O4'
_chemical_formula_sum            'C24 H32 Cl N2 Ni O6 P S2'
_chemical_formula_weight         633.76
_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
_audit_creation_date             2024-04-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-04 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                93.616(3)
_cell_angle_beta                 98.940(3)
_cell_angle_gamma                103.585(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6853(3)
_cell_length_b                   11.9625(5)
_cell_length_c                   16.6919(6)
_cell_measurement_reflns_used    4696
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7460
_cell_measurement_theta_min      2.6180
_cell_volume                     1656.28(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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    'SHELXT  (Sheldrick, 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 0.840
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  20.00   1.00    9.16    --  -10.48 -99.00-180.00   32
  2  ω    -29.00  63.00   1.00    9.16    --  -10.48  57.00-180.00   92
  3  ω    -85.00  13.00   1.00    9.16    --  -10.48 -37.00  30.00   98
  4  ω    -12.00  52.00   1.00    9.16    --   12.36 -99.00 -30.00   64
  5  ω    -19.00  18.00   1.00    9.16    --   12.36  77.00  90.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0661756000
_diffrn_orient_matrix_UB_12      -0.0493096000
_diffrn_orient_matrix_UB_13      -0.0081758000
_diffrn_orient_matrix_UB_21      0.0480821000
_diffrn_orient_matrix_UB_22      -0.0331146000
_diffrn_orient_matrix_UB_23      0.0209212000
_diffrn_orient_matrix_UB_31      -0.0243337000
_diffrn_orient_matrix_UB_32      0.0152789000
_diffrn_orient_matrix_UB_33      0.0369589000
_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  0.0251
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14723
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.512
_diffrn_reflns_theta_min         2.258
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.129
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         7756
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0654
_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)+(0.0868P)²+1.0698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4557
_reflns_number_total             7756
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01915f2.cif
_cod_data_source_block           m078a
_cod_depositor_comments
'Adding full bibliography for 7716902--7716918.cif.'
_cod_database_code               7716907
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C24 H32 Cl1 N2 O6 P1 S2 Ni1'
_chemical_oxdiff_usercomment     'orange prism'
_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 99.96
_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. Uiso/Uaniso restraints and constraints
C41 \\sim C43 \\sim C42: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C41 \\sim O41: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C43 \\sim C41 \\sim C42: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
3. Rigid body (RIGU) restrains
 C43, C41, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Ternary CH refined with riding coordinates:
 C31(H31), C41(H41)
4.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C42(H42A,H42B,H42C), 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'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.782
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 0.36656(7) 0.67365(4) 0.75433(3) 0.0540(2) Uani 1 1 d . . . . .
S1 S 0.41893(19) 0.52310(11) 0.69008(8) 0.0791(4) Uani 1 1 d . . . . .
S2 S 0.36038(16) 0.57823(9) 0.86393(7) 0.0653(3) Uani 1 1 d . . . . .
P1 P 0.42042(15) 0.45660(9) 0.79664(8) 0.0603(3) Uani 1 1 d . . . . .
O31 O 0.3125(4) 0.3324(2) 0.7927(2) 0.0786(10) Uani 1 1 d . . . . .
O41 O 0.5812(4) 0.4295(2) 0.8335(2) 0.0780(10) Uani 1 1 d . U . . .
N1 N 0.3301(4) 0.8780(3) 0.85371(19) 0.0525(8) Uani 1 1 d . . . . .
N2 N 0.3737(5) 0.7860(3) 0.6030(2) 0.0699(11) Uani 1 1 d . . . . .
C1 C 0.3377(5) 0.7996(3) 0.8139(2) 0.0535(10) Uani 1 1 d . . . . .
C2 C 0.3613(7) 0.7429(4) 0.6588(3) 0.0752(15) Uani 1 1 d . . . . .
C11 C 0.3249(5) 0.9705(3) 0.9085(2) 0.0481(9) Uani 1 1 d . . . . .
C12 C 0.2353(5) 0.9451(4) 0.9699(3) 0.0583(11) Uani 1 1 d . . . . .
C13 C 0.2351(6) 1.0382(4) 1.0241(3) 0.0699(13) Uani 1 1 d . . . . .
H13 H 0.1768 1.0257 1.0663 0.084 Uiso 1 1 calc R U . . .
C14 C 0.3189(7) 1.1474(4) 1.0164(3) 0.0742(14) Uani 1 1 d . . . . .
H14 H 0.3174 1.2081 1.0537 0.089 Uiso 1 1 calc R U . . .
C15 C 0.4053(6) 1.1692(4) 0.9547(3) 0.0698(13) Uani 1 1 d . . . . .
H15 H 0.4618 1.2444 0.9508 0.084 Uiso 1 1 calc R U . . .
C16 C 0.4098(5) 1.0807(3) 0.8981(3) 0.0569(10) Uani 1 1 d . . . . .
C17 C 0.1438(7) 0.8240(5) 0.9762(3) 0.0858(16) Uani 1 1 d . . . . .
H17A H 0.0614 0.7979 0.9289 0.129 Uiso 1 1 calc R U . . .
H17B H 0.0954 0.8224 1.0242 0.129 Uiso 1 1 calc R U . . .
H17C H 0.2161 0.7742 0.9796 0.129 Uiso 1 1 calc R U . . .
C18 C 0.5033(7) 1.1024(4) 0.8298(3) 0.0857(16) Uani 1 1 d . . . . .
H18A H 0.5848 1.0600 0.8347 0.129 Uiso 1 1 calc R U . . .
H18B H 0.5531 1.1835 0.8325 0.129 Uiso 1 1 calc R U . . .
H18C H 0.4319 1.0776 0.7786 0.129 Uiso 1 1 calc R U . . .
C21 C 0.3620(6) 0.8257(4) 0.5251(3) 0.0630(11) Uani 1 1 d . . . . .
C22 C 0.2804(6) 0.9113(4) 0.5104(3) 0.0687(12) Uani 1 1 d . . . . .
C23 C 0.2732(7) 0.9483(5) 0.4332(3) 0.0885(16) Uani 1 1 d . . . . .
H23 H 0.2205 1.0059 0.4206 0.106 Uiso 1 1 calc R U . . .
C24 C 0.3411(8) 0.9025(6) 0.3755(4) 0.100(2) Uani 1 1 d . . . . .
H24 H 0.3355 0.9293 0.3243 0.120 Uiso 1 1 calc R U . . .
C25 C 0.4179(8) 0.8168(6) 0.3923(3) 0.0977(19) Uani 1 1 d . . . . .
H25 H 0.4613 0.7848 0.3517 0.117 Uiso 1 1 calc R U . . .
C26 C 0.4325(7) 0.7767(5) 0.4684(3) 0.0762(14) Uani 1 1 d . . . . .
C27 C 0.2039(8) 0.9609(5) 0.5742(4) 0.0974(18) Uani 1 1 d . . . . .
H27A H 0.1116 0.9040 0.5831 0.146 Uiso 1 1 calc R U . . .
H27B H 0.1712 1.0277 0.5562 0.146 Uiso 1 1 calc R U . . .
H27C H 0.2801 0.9827 0.6242 0.146 Uiso 1 1 calc R U . . .
C28 C 0.5223(9) 0.6864(6) 0.4882(4) 0.118(2) Uani 1 1 d . . . . .
H28A H 0.5989 0.7126 0.5377 0.177 Uiso 1 1 calc R U . . .
H28B H 0.5777 0.6728 0.4445 0.177 Uiso 1 1 calc R U . . .
H28C H 0.4478 0.6159 0.4951 0.177 Uiso 1 1 calc R U . . .
C31 C 0.1394(6) 0.3007(5) 0.7587(4) 0.0817(15) Uani 1 1 d . . . . .
H31 H 0.1029 0.3710 0.7489 0.098 Uiso 1 1 calc R U . . .
C32 C 0.0548(8) 0.2401(6) 0.8213(5) 0.116(2) Uani 1 1 d . . . . .
H32A H 0.0849 0.1686 0.8283 0.174 Uiso 1 1 calc R U . . .
H32B H -0.0595 0.2245 0.8036 0.174 Uiso 1 1 calc R U . . .
H32C H 0.0847 0.2883 0.8722 0.174 Uiso 1 1 calc R U . . .
C33 C 0.1195(9) 0.2291(8) 0.6789(5) 0.167(4) Uani 1 1 d . . . . .
H33A H 0.1357 0.1542 0.6889 0.250 Uiso 1 1 calc R U . . .
H33B H 0.1971 0.2666 0.6477 0.250 Uiso 1 1 calc R U . . .
H33C H 0.0130 0.2207 0.6489 0.250 Uiso 1 1 calc R U . . .
C41 C 0.7323(7) 0.5201(5) 0.8536(5) 0.1037(17) Uani 1 1 d . U . . .
H41 H 0.7145 0.5932 0.8357 0.124 Uiso 1 1 calc R U . . .
C42 C 0.7853(10) 0.5335(7) 0.9450(5) 0.149(3) Uani 1 1 d . U . . .
H42A H 0.7085 0.5616 0.9708 0.223 Uiso 1 1 calc R U . . .
H42B H 0.8888 0.5874 0.9593 0.223 Uiso 1 1 calc R U . . .
H42C H 0.7924 0.4599 0.9629 0.223 Uiso 1 1 calc R U . . .
C43 C 0.8457(10) 0.4817(9) 0.8080(6) 0.173(3) Uani 1 1 d . U . . .
H43A H 0.8674 0.4124 0.8278 0.259 Uiso 1 1 calc R U . . .
H43B H 0.9442 0.5411 0.8154 0.259 Uiso 1 1 calc R U . . .
H43C H 0.7996 0.4667 0.7511 0.259 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8476(2) 0.85090(13) 0.74848(9) 0.0859(4) Uani 1 1 d . . . . .
O11 O 0.8692(16) 0.7754(6) 0.7947(6) 0.312(7) Uani 1 1 d . . . . .
O12 O 0.7947(12) 0.8184(7) 0.6685(3) 0.218(4) Uani 1 1 d . . . . .
O13 O 0.7280(14) 0.8874(18) 0.7679(6) 0.427(12) Uani 1 1 d . . . . .
O14 O 0.9655(15) 0.9377(8) 0.7641(8) 0.343(7) 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'
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'
Cl Cl 0.1484 0.1585 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 16 0 0.0537
-5 -5 21 0.0900
1 -16 10 0.0995
-11 -1 0 0.0883
11 1 0 0.0883
0 -16 0 0.0747
6 -2 -22 0.0910
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 88.12(5) . . ?
C1 Ni1 S1 175.37(14) . . ?
C1 Ni1 S2 89.43(12) . . ?
C1 Ni1 C2 93.63(17) . . ?
C2 Ni1 S1 89.04(13) . . ?
C2 Ni1 S2 175.64(17) . . ?
P1 S1 Ni1 85.40(5) . . ?
P1 S2 Ni1 85.19(5) . . ?
S1 P1 S2 101.11(6) . . ?
O31 P1 S1 114.98(16) . . ?
O31 P1 S2 115.64(15) . . ?
O31 P1 O41 96.94(17) . . ?
O41 P1 S1 115.13(16) . . ?
O41 P1 S2 113.90(15) . . ?
C31 O31 P1 123.2(3) . . ?
C41 O41 P1 121.7(3) . . ?
C1 N1 C11 175.4(4) . . ?
C2 N2 C21 169.1(6) . . ?
N1 C1 Ni1 175.3(4) . . ?
N2 C2 Ni1 173.2(5) . . ?
C12 C11 N1 117.4(4) . . ?
C16 C11 N1 118.2(3) . . ?
C16 C11 C12 124.4(3) . . ?
C11 C12 C13 116.1(4) . . ?
C11 C12 C17 121.4(4) . . ?
C13 C12 C17 122.6(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(4) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C18 121.7(4) . . ?
C15 C16 C11 116.4(4) . . ?
C15 C16 C18 121.9(4) . . ?
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 . . ?
C22 C21 N2 118.2(4) . . ?
C26 C21 N2 117.6(5) . . ?
C26 C21 C22 124.2(4) . . ?
C21 C22 C27 122.1(4) . . ?
C23 C22 C21 116.2(5) . . ?
C23 C22 C27 121.7(5) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.5(6) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(6) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(5) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 116.2(5) . . ?
C21 C26 C28 122.0(5) . . ?
C25 C26 C28 121.8(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 . . ?
O31 C31 H31 109.4 . . ?
O31 C31 C32 106.9(5) . . ?
O31 C31 C33 106.7(5) . . ?
C32 C31 H31 109.4 . . ?
C33 C31 H31 109.4 . . ?
C33 C31 C32 115.0(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O41 C41 H41 109.7 . . ?
O41 C41 C42 107.8(5) . . ?
C42 C41 H41 109.7 . . ?
C43 C41 O41 106.0(6) . . ?
C43 C41 H41 109.7 . . ?
C43 C41 C42 113.8(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O11 Cl1 O12 118.7(6) . . ?
O11 Cl1 O13 106.7(9) . . ?
O11 Cl1 O14 110.0(7) . . ?
O13 Cl1 O12 100.6(6) . . ?
O14 Cl1 O12 114.3(7) . . ?
O14 Cl1 O13 104.8(10) . . ?
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 2.2120(11) . ?
Ni1 S2 2.2176(12) . ?
Ni1 C1 1.841(4) . ?
Ni1 C2 1.842(5) . ?
S1 P1 1.9932(18) . ?
S2 P1 1.9957(15) . ?
P1 O31 1.550(3) . ?
P1 O41 1.551(3) . ?
O31 C31 1.473(6) . ?
O41 C41 1.470(6) . ?
N1 C1 1.135(5) . ?
N1 C11 1.405(4) . ?
N2 C2 1.100(6) . ?
N2 C21 1.409(6) . ?
C11 C12 1.387(5) . ?
C11 C16 1.386(6) . ?
C12 C13 1.391(6) . ?
C12 C17 1.498(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.363(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(6) . ?
C16 C18 1.501(6) . ?
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 1.389(7) . ?
C21 C26 1.375(6) . ?
C22 C23 1.386(7) . ?
C22 C27 1.502(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.356(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(8) . ?
C26 C28 1.499(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 . ?
C31 H31 0.9800 . ?
C31 C32 1.498(8) . ?
C31 C33 1.501(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C41 H41 0.9800 . ?
C41 C42 1.511(10) . ?
C41 C43 1.470(10) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
Cl1 O11 1.252(6) . ?
Cl1 O12 1.343(6) . ?
Cl1 O13 1.295(9) . ?
Cl1 O14 1.256(8) . ?
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
S1 P1 O31 C31 -55.7(4) . . . . ?
S1 P1 O41 C41 59.9(5) . . . . ?
S2 P1 O31 C31 61.7(4) . . . . ?
S2 P1 O41 C41 -56.2(5) . . . . ?
P1 O31 C31 C32 -128.2(4) . . . . ?
P1 O31 C31 C33 108.2(6) . . . . ?
P1 O41 C41 C42 114.5(5) . . . . ?
P1 O41 C41 C43 -123.4(6) . . . . ?
O31 P1 O41 C41 -178.3(5) . . . . ?
O41 P1 O31 C31 -177.6(4) . . . . ?
N1 C11 C12 C13 178.7(4) . . . . ?
N1 C11 C12 C17 -1.6(6) . . . . ?
N1 C11 C16 C15 -178.2(4) . . . . ?
N1 C11 C16 C18 0.9(6) . . . . ?
N2 C21 C22 C23 179.5(4) . . . . ?
N2 C21 C22 C27 -0.7(7) . . . . ?
N2 C21 C26 C25 179.5(5) . . . . ?
N2 C21 C26 C28 -1.4(8) . . . . ?
C2 N2 C21 C22 90(2) . . . . ?
C2 N2 C21 C26 -90(3) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C12 C11 C16 C15 1.4(6) . . . . ?
C12 C11 C16 C18 -179.4(5) . . . . ?
C12 C13 C14 C15 0.4(8) . . . . ?
C13 C14 C15 C16 0.1(8) . . . . ?
C14 C15 C16 C11 -1.0(7) . . . . ?
C14 C15 C16 C18 179.9(5) . . . . ?
C16 C11 C12 C13 -0.9(6) . . . . ?
C16 C11 C12 C17 178.7(5) . . . . ?
C17 C12 C13 C14 -179.7(5) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C22 C21 C26 C25 -0.4(8) . . . . ?
C22 C21 C26 C28 178.6(5) . . . . ?
C22 C23 C24 C25 0.6(9) . . . . ?
C23 C24 C25 C26 -1.8(10) . . . . ?
C24 C25 C26 C21 1.6(9) . . . . ?
C24 C25 C26 C28 -177.5(6) . . . . ?
C26 C21 C22 C23 -0.6(7) . . . . ?
C26 C21 C22 C27 179.3(5) . . . . ?
C27 C22 C23 C24 -179.4(6) . . . . ?
loop_
_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
-0.1397 16.3496 0.0359 -0.7972 -0.5474 0.2545
-5.0005 -5.0017 21.0046 0.4058 0.3646 0.8216
1.2746 -15.6590 10.0092 0.6060 0.7892 0.0997
-11.4166 -1.3864 -0.1489 0.8251 -0.5061 0.2511
11.4166 1.3864 0.1489 -0.8251 0.5061 -0.2511
0.1397 -16.3496 -0.0359 0.7972 0.5474 -0.2545
6.2029 -2.3441 -21.7328 -0.1172 -0.0788 -0.9900
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 211.7 41.7 ?
