#------------------------------------------------------------------------------
#$Date: 2023-04-13 15:19:33 +0300 (Thu, 13 Apr 2023) $
#$Revision: 282621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/24/7712449.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_7712449
loop_
_publ_author_name
'Adilkhanova, Aziza'
'Frolova, Valeriya F.'
'Yessengazin, Azamat'
'Öztopçu, Özgür'
'Gudun, Kristina A.'
'Segizbayev, Medet'
'Matsokin, Nikita A.'
'Dmitrienko, Anton'
'Pilkington, Melanie'
'Khalimon, Andrey Y.'
_publ_section_title
;
 Synthesis and catalytic performance of nickel phosphinite pincer
 complexes in deoxygenative hydroboration of amides
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              2872
_journal_page_last               2886
_journal_paper_doi               10.1039/D2DT03801C
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C21 H30 N Ni O P S'
_chemical_formula_sum            'C21 H30 N Ni O P S'
_chemical_formula_weight         434.20
_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             2021-05-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2022-11-22 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                109.0510(10)
_cell_angle_beta                 94.1800(10)
_cell_angle_gamma                102.8170(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1019(4)
_cell_length_b                   9.5253(4)
_cell_length_c                   13.2196(5)
_cell_measurement_reflns_used    5711
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.552
_cell_volume                     1043.14(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15024
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.555
_diffrn_reflns_theta_min         2.324
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.5303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1156 before and 0.0460 after correction.
The Ratio of minimum to maximum transmission is 0.6151.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         6288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0377P)²+0.2093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5669
_reflns_number_total             6288
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03801c2.cif
_cod_data_source_block           a1
_cod_database_code               7712449
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.850
_shelx_estimated_absorpt_t_min   0.768
_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.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C21(H21), C19(H19), C3(H3), C20(H20), C5(H5), C4(H4)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C10(H10A,H10B,H10C), C12(H12A,H12B,
 H12C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
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
P1 P 0.16297(4) 0.36549(4) 0.17412(3) 0.01355(7) Uani 1 1 d . . . . .
O1 O 0.13453(12) 0.20696(11) 0.20494(8) 0.01791(19) Uani 1 1 d . . . . .
N1 N 0.28678(12) 0.69462(13) 0.47480(9) 0.0141(2) Uani 1 1 d . . . . .
C1 C 0.23198(14) 0.40010(15) 0.37669(10) 0.0137(2) Uani 1 1 d . . . . .
C6 C 0.27195(15) 0.44431(15) 0.48809(11) 0.0150(2) Uani 1 1 d . . . . .
C7 C 0.33876(15) 0.61420(16) 0.54477(11) 0.0163(2) Uani 1 1 d . . . . .
H7A H 0.304113 0.648589 0.615957 0.020 Uiso 1 1 calc R U . . .
H7B H 0.451560 0.638147 0.556988 0.020 Uiso 1 1 calc R U . . .
C17 C 0.54336(16) 0.77023(15) 0.26086(11) 0.0164(2) Uani 1 1 d . . . . .
H17 H 0.528101 0.688208 0.288120 0.020 Uiso 1 1 calc R U . . .
C8 C 0.27436(16) 0.31623(16) 0.06433(11) 0.0186(3) Uani 1 1 d . . . . .
H8 H 0.222339 0.209226 0.014375 0.022 Uiso 1 1 calc R U . . .
C16 C 0.41741(15) 0.81789(14) 0.23051(10) 0.0145(2) Uani 1 1 d . . . . .
C18 C 0.69077(16) 0.84121(17) 0.25173(11) 0.0186(3) Uani 1 1 d . . . . .
H18 H 0.774684 0.807881 0.273534 0.022 Uiso 1 1 calc R U . . .
C21 C 0.44460(16) 0.93999(15) 0.19137(11) 0.0177(2) Uani 1 1 d . . . . .
H21 H 0.361629 0.976236 0.171737 0.021 Uiso 1 1 calc R U . . .
C2 C 0.17548(15) 0.24399(15) 0.31573(11) 0.0153(2) Uani 1 1 d . . . . .
C14 C 0.39413(16) 0.84768(15) 0.50278(11) 0.0185(3) Uani 1 1 d . . . . .
H14A H 0.399303 0.906987 0.579646 0.028 Uiso 1 1 calc R U . . .
H14B H 0.358665 0.902110 0.458504 0.028 Uiso 1 1 calc R U . . .
H14C H 0.495674 0.835525 0.488755 0.028 Uiso 1 1 calc R U . . .
C19 C 0.71571(17) 0.96006(17) 0.21107(11) 0.0201(3) Uani 1 1 d . . . . .
H19 H 0.815920 1.007458 0.203904 0.024 Uiso 1 1 calc R U . . .
C3 C 0.16009(16) 0.13112(16) 0.36154(12) 0.0189(3) Uani 1 1 d . . . . .
H3 H 0.124142 0.025146 0.318270 0.023 Uiso 1 1 calc R U . . .
C20 C 0.59178(17) 1.00878(17) 0.18094(12) 0.0208(3) Uani 1 1 d . . . . .
H20 H 0.607722 1.090004 0.152892 0.025 Uiso 1 1 calc R U . . .
C11 C -0.02661(16) 0.35380(16) 0.11128(11) 0.0186(3) Uani 1 1 d . . . . .
H11 H -0.015154 0.433895 0.076769 0.022 Uiso 1 1 calc R U . . .
C5 C 0.25435(15) 0.33417(17) 0.53745(11) 0.0184(3) Uani 1 1 d . . . . .
H5 H 0.279596 0.364664 0.613865 0.022 Uiso 1 1 calc R U . . .
C4 C 0.19953(16) 0.17910(17) 0.47403(12) 0.0198(3) Uani 1 1 d . . . . .
H4 H 0.188659 0.104239 0.507910 0.024 Uiso 1 1 calc R U . . .
C15 C 0.13417(15) 0.71753(16) 0.49618(12) 0.0189(3) Uani 1 1 d . . . . .
H15A H 0.062894 0.617961 0.484394 0.028 Uiso 1 1 calc R U . . .
H15B H 0.096767 0.764141 0.446931 0.028 Uiso 1 1 calc R U . . .
H15C H 0.142197 0.785591 0.571328 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2819(2) 0.42150(19) -0.00146(13) 0.0261(3) Uani 1 1 d . . . . .
H10A H 0.179211 0.407900 -0.037767 0.039 Uiso 1 1 calc R U . . .
H10B H 0.348533 0.395694 -0.055872 0.039 Uiso 1 1 calc R U . . .
H10C H 0.322675 0.528724 0.046866 0.039 Uiso 1 1 calc R U . . .
C12 C -0.10233(19) 0.19813(19) 0.02257(13) 0.0277(3) Uani 1 1 d . . . . .
H12A H -0.041547 0.181040 -0.036405 0.042 Uiso 1 1 calc R U . . .
H12B H -0.205213 0.197526 -0.005521 0.042 Uiso 1 1 calc R U . . .
H12C H -0.108708 0.116162 0.052843 0.042 Uiso 1 1 calc R U . . .
C9 C 0.43300(18) 0.31542(19) 0.11062(14) 0.0275(3) Uani 1 1 d . . . . .
H9A H 0.491064 0.420938 0.153644 0.041 Uiso 1 1 calc R U . . .
H9B H 0.486537 0.272114 0.051069 0.041 Uiso 1 1 calc R U . . .
H9C H 0.423059 0.252672 0.156802 0.041 Uiso 1 1 calc R U . . .
C13 C -0.12586(17) 0.39426(19) 0.19943(13) 0.0258(3) Uani 1 1 d . . . . .
H13A H -0.131514 0.323224 0.239339 0.039 Uiso 1 1 calc R U . . .
H13B H -0.228708 0.385618 0.165969 0.039 Uiso 1 1 calc R U . . .
H13C H -0.080984 0.499869 0.249480 0.039 Uiso 1 1 calc R U . . .
Ni1 Ni 0.24477(2) 0.55499(2) 0.31805(2) 0.01210(5) Uani 1 1 d . . . . .
S1 S 0.22973(4) 0.72947(4) 0.23934(3) 0.01590(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'
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_
_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
O1 P1 C8 100.31(6) . . ?
O1 P1 C11 102.73(6) . . ?
O1 P1 Ni1 108.07(4) . . ?
C8 P1 Ni1 123.25(5) . . ?
C11 P1 C8 106.52(7) . . ?
C11 P1 Ni1 113.35(5) . . ?
C2 O1 P1 110.39(8) . . ?
C7 N1 Ni1 109.88(8) . . ?
C14 N1 C7 109.24(11) . . ?
C14 N1 C15 107.95(10) . . ?
C14 N1 Ni1 117.23(9) . . ?
C15 N1 C7 109.31(11) . . ?
C15 N1 Ni1 102.87(8) . . ?
C6 C1 C2 118.72(12) . . ?
C6 C1 Ni1 117.68(10) . . ?
C2 C1 Ni1 123.46(10) . . ?
C1 C6 C7 114.15(12) . . ?
C1 C6 C5 120.28(12) . . ?
C5 C6 C7 125.52(12) . . ?
N1 C7 C6 108.03(11) . . ?
N1 C7 H7A 110.1 . . ?
N1 C7 H7B 110.1 . . ?
C6 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C18 C17 C16 121.11(13) . . ?
P1 C8 H8 107.6 . . ?
C10 C8 P1 112.34(10) . . ?
C10 C8 H8 107.6 . . ?
C10 C8 C9 112.13(13) . . ?
C9 C8 P1 109.43(10) . . ?
C9 C8 H8 107.6 . . ?
C17 C16 C21 117.78(12) . . ?
C17 C16 S1 122.34(10) . . ?
C21 C16 S1 119.88(10) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.49(13) . . ?
C19 C18 H18 119.8 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.79(13) . . ?
C20 C21 H21 119.6 . . ?
O1 C2 C1 116.11(12) . . ?
C3 C2 O1 121.27(12) . . ?
C3 C2 C1 122.62(13) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.98(13) . . ?
C20 C19 H19 120.5 . . ?
C2 C3 H3 121.3 . . ?
C2 C3 C4 117.39(13) . . ?
C4 C3 H3 121.3 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.83(14) . . ?
C19 C20 H20 119.6 . . ?
P1 C11 H11 107.5 . . ?
C12 C11 P1 113.44(11) . . ?
C12 C11 H11 107.5 . . ?
C13 C11 P1 109.09(10) . . ?
C13 C11 H11 107.5 . . ?
C13 C11 C12 111.58(12) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.52(13) . . ?
C4 C5 H5 120.2 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.43(13) . . ?
C5 C4 H4 119.3 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 Ni1 S1 94.310(14) . . ?
N1 Ni1 P1 163.11(3) . . ?
N1 Ni1 S1 99.13(3) . . ?
C1 Ni1 P1 81.89(4) . . ?
C1 Ni1 N1 83.64(5) . . ?
C1 Ni1 S1 173.02(4) . . ?
C16 S1 Ni1 107.03(5) . . ?
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
P1 O1 1.6604(10) . ?
P1 C8 1.8264(14) . ?
P1 C11 1.8235(14) . ?
P1 Ni1 2.0947(4) . ?
O1 C2 1.3904(16) . ?
N1 C7 1.4920(18) . ?
N1 C14 1.4766(17) . ?
N1 C15 1.4861(17) . ?
N1 Ni1 2.0171(11) . ?
C1 C6 1.3883(18) . ?
C1 C2 1.3939(18) . ?
C1 Ni1 1.8641(13) . ?
C6 C7 1.5017(19) . ?
C6 C5 1.3928(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C16 1.4014(18) . ?
C17 C18 1.3951(19) . ?
C8 H8 1.0000 . ?
C8 C10 1.521(2) . ?
C8 C9 1.529(2) . ?
C16 C21 1.4018(18) . ?
C16 S1 1.7596(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.393(2) . ?
C2 C3 1.3831(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(2) . ?
C20 H20 0.9500 . ?
C11 H11 1.0000 . ?
C11 C12 1.530(2) . ?
C11 C13 1.529(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.392(2) . ?
C4 H4 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Ni1 S1 2.2524(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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O1 C2 C1 -0.80(14) . . . . ?
P1 O1 C2 C3 179.09(11) . . . . ?
O1 P1 C8 C10 164.44(10) . . . . ?
O1 P1 C8 C9 -70.33(11) . . . . ?
O1 P1 C11 C12 -49.93(12) . . . . ?
O1 P1 C11 C13 75.12(11) . . . . ?
O1 C2 C3 C4 -178.02(12) . . . . ?
C1 C6 C7 N1 22.77(15) . . . . ?
C1 C6 C5 C4 1.4(2) . . . . ?
C1 C2 C3 C4 1.9(2) . . . . ?
C6 C1 C2 O1 178.75(11) . . . . ?
C6 C1 C2 C3 -1.1(2) . . . . ?
C6 C1 Ni1 P1 -178.75(10) . . . . ?
C6 C1 Ni1 N1 -7.49(10) . . . . ?
C6 C5 C4 C3 -0.6(2) . . . . ?
C7 C6 C5 C4 -175.91(13) . . . . ?
C17 C16 C21 C20 1.41(19) . . . . ?
C17 C16 S1 Ni1 4.78(12) . . . . ?
C17 C18 C19 C20 0.9(2) . . . . ?
C8 P1 O1 C2 128.97(9) . . . . ?
C8 P1 C11 C12 55.05(12) . . . . ?
C8 P1 C11 C13 -179.90(10) . . . . ?
C16 C17 C18 C19 -0.7(2) . . . . ?
C16 C21 C20 C19 -1.3(2) . . . . ?
C18 C17 C16 C21 -0.44(19) . . . . ?
C18 C17 C16 S1 179.19(10) . . . . ?
C18 C19 C20 C21 0.1(2) . . . . ?
C21 C16 S1 Ni1 -175.60(9) . . . . ?
C2 C1 C6 C7 177.06(11) . . . . ?
C2 C1 C6 C5 -0.54(19) . . . . ?
C2 C1 Ni1 P1 -3.01(11) . . . . ?
C2 C1 Ni1 N1 168.24(12) . . . . ?
C2 C3 C4 C5 -1.0(2) . . . . ?
C14 N1 C7 C6 -157.20(10) . . . . ?
C11 P1 O1 C2 -121.31(9) . . . . ?
C11 P1 C8 C10 57.73(12) . . . . ?
C11 P1 C8 C9 -177.04(10) . . . . ?
C5 C6 C7 N1 -159.78(12) . . . . ?
C15 N1 C7 C6 84.89(12) . . . . ?
Ni1 P1 O1 C2 -1.23(9) . . . . ?
Ni1 P1 C8 C10 -75.81(12) . . . . ?
Ni1 P1 C8 C9 49.42(12) . . . . ?
Ni1 P1 C11 C12 -166.28(9) . . . . ?
Ni1 P1 C11 C13 -41.23(11) . . . . ?
Ni1 N1 C7 C6 -27.30(12) . . . . ?
Ni1 C1 C6 C7 -7.00(15) . . . . ?
Ni1 C1 C6 C5 175.40(10) . . . . ?
Ni1 C1 C2 O1 3.06(17) . . . . ?
Ni1 C1 C2 C3 -176.84(11) . . . . ?
S1 C16 C21 C20 -178.23(11) . . . . ?
