data_b_a
_audit_creation_date               2024-01-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C27 H34 Cl2 N Ni O P'
_chemical_formula_sum              'C27 H34 Cl2 N Ni O P'
_chemical_formula_weight           549.13
_chemical_absolute_configuration   rmad
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 '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' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ni' 'Ni' -3.0029 0.5091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     8.8147(5)
_cell_length_b                     15.3503(9)
_cell_length_c                     19.9299(12)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2696.7(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9979
_cell_measurement_temperature      183.00
_cell_measurement_theta_max        68.21
_cell_measurement_theta_min        2.88
_shelx_estimated_absorpt_T_max     0.763
_shelx_estimated_absorpt_T_min     0.674
_exptl_absorpt_coefficient_mu      3.567
_exptl_absorpt_correction_T_max    0.752
_exptl_absorpt_correction_T_min    0.746
_exptl_absorpt_correction_type     empirical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0726 before and 0.0575 after correction.
The Ratio of minimum to maximum transmission is 0.8745.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light brown'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.353
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1152
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0273
_diffrn_reflns_av_unetI/netI       0.0318
_diffrn_reflns_Laue_measured_fraction_full  0.982
_diffrn_reflns_Laue_measured_fraction_max  0.982
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              17441
_diffrn_reflns_point_group_measured_fraction_full  0.975
_diffrn_reflns_point_group_measured_fraction_max  0.974
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.261
_diffrn_reflns_theta_min           3.634
_diffrn_ambient_temperature        183.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.982
_diffrn_measured_fraction_theta_max  0.982
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_source_current             50.0
_diffrn_source_power               2.5
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.744
_reflns_Friedel_fraction_full      0.965
_reflns_Friedel_fraction_max       0.963
_reflns_number_gt                  4784
_reflns_number_total               4818
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max           0.546
_refine_diff_density_min           -0.481
_refine_diff_density_rms           0.042
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.042(19)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.066
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       299
_refine_ls_number_reflns           4818
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0285
_refine_ls_R_factor_gt             0.0284
_refine_ls_restrained_S_all        1.066
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0267P)²+1.1120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0731
_refine_ls_wR_factor_ref           0.0732
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.95783
 0.04217
2.a Ternary CH refined with riding coordinates:
 C21(H21), C9(H9), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C16(H16A,H16B), C23(H23A,H23B), C20(H20A,H20B), C26(H26A,
 H26B), C8(H8A,H8B), C24(H24A,H24B), C19(H19A,H19B), C17(H17A,H17B), C25(H25A,
 H25B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C4(H4), C3(H3), C15(H15), C2(H2), C13(H13), C14(H14),
 C12(H12)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
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 0.38590(6) 0.45930(3) 0.32336(3) 0.03784(15) Uani 1 1 d . . . . .
 P002 P 0.46640(7) 0.59827(4) 0.31037(3) 0.02469(14) Uani 1 1 d . . . . .
 Cl1 Cl 0.56264(11) 0.38967(6) 0.37951(5) 0.0635(3) Uani 1 1 d . . . . .
 Cl2 Cl 0.28397(12) 0.41356(8) 0.22739(6) 0.0752(3) Uani 1 1 d . . . . .
 O1 O -0.0224(2) 0.56604(16) 0.38874(12) 0.0462(5) Uani 1 1 d . . . . .
 N1 N 0.1949(3) 0.49684(16) 0.36805(12) 0.0338(5) Uani 1 1 d . . . . .
 C21 C 0.5733(3) 0.64051(18) 0.38314(14) 0.0292(5) Uani 1 1 d . . . . .
 H21 H 0.674899 0.611580 0.381998 0.035 Uiso 1 1 calc R U . . .
 C6 C 0.1556(3) 0.64756(18) 0.32466(14) 0.0301(5) Uani 1 1 d . . . . .
 C27 C 0.5063(3) 0.6103(2) 0.17068(15) 0.0425(7) Uani 1 1 d . . . . .
 H27A H 0.460812 0.551497 0.166999 0.051 Uiso 1 1 calc R U . . .
 H27B H 0.423262 0.653645 0.168873 0.051 Uiso 1 1 calc R U . . .
 C1 C 0.3013(3) 0.66949(17) 0.30118(13) 0.0282(5) Uani 1 1 d . . . . .
 C9 C 0.1024(4) 0.4323(2) 0.40605(16) 0.0405(7) Uani 1 1 d . . . . .
 H9 H 0.077488 0.382057 0.376028 0.049 Uiso 1 1 calc R U . . .
 C7 C 0.1172(3) 0.56636(19) 0.36055(14) 0.0322(6) Uani 1 1 d . . . . .
 C22 C 0.5904(3) 0.61840(18) 0.23762(13) 0.0296(5) Uani 1 1 d . . . . .
 H22 H 0.632442 0.678733 0.241259 0.036 Uiso 1 1 calc R U . . .
 C5 C 0.0360(3) 0.7060(2) 0.31448(16) 0.0417(7) Uani 1 1 d . . . . .
 H5 H -0.062168 0.691818 0.330801 0.050 Uiso 1 1 calc R U . . .
 C16 C 0.4998(3) 0.6144(2) 0.44962(14) 0.0386(7) Uani 1 1 d . . . . .
 H16A H 0.397689 0.641005 0.452834 0.046 Uiso 1 1 calc R U . . .
 H16B H 0.487700 0.550330 0.451198 0.046 Uiso 1 1 calc R U . . .
 C23 C 0.7220(4) 0.5538(3) 0.23978(16) 0.0477(8) Uani 1 1 d . . . . .
 H23A H 0.681697 0.493665 0.238239 0.057 Uiso 1 1 calc R U . . .
 H23B H 0.778169 0.560971 0.282439 0.057 Uiso 1 1 calc R U . . .
 C10 C 0.1835(3) 0.3990(2) 0.46727(15) 0.0371(6) Uani 1 1 d . . . . .
 C11 C 0.2003(4) 0.3105(2) 0.4779(2) 0.0540(9) Uani 1 1 d . . . . .
 H11 H 0.161921 0.270125 0.445989 0.065 Uiso 1 1 calc R U . . .
 C20 C 0.6030(4) 0.7386(2) 0.38105(16) 0.0410(7) Uani 1 1 d . . . . .
 H20A H 0.654763 0.753791 0.338546 0.049 Uiso 1 1 calc R U . . .
 H20B H 0.505250 0.770305 0.382497 0.049 Uiso 1 1 calc R U . . .
 C4 C 0.0579(4) 0.7838(2) 0.28122(18) 0.0480(8) Uani 1 1 d . . . . .
 H4 H -0.024683 0.822731 0.274715 0.058 Uiso 1 1 calc R U . . .
 C3 C 0.1993(4) 0.8047(2) 0.25763(19) 0.0469(8) Uani 1 1 d . . . . .
 H3 H 0.214568 0.857851 0.234124 0.056 Uiso 1 1 calc R U . . .
 C26 C 0.6151(5) 0.6253(3) 0.11212(16) 0.0571(9) Uani 1 1 d . . . . .
 H26A H 0.559705 0.617693 0.069313 0.069 Uiso 1 1 calc R U . . .
 H26B H 0.653541 0.685848 0.113791 0.069 Uiso 1 1 calc R U . . .
 C15 C 0.2395(4) 0.4566(3) 0.51496(17) 0.0491(8) Uani 1 1 d . . . . .
 H15 H 0.227254 0.517537 0.508813 0.059 Uiso 1 1 calc R U . . .
 C2 C 0.3201(3) 0.74849(19) 0.26798(16) 0.0374(6) Uani 1 1 d . . . . .
 H2 H 0.417903 0.764252 0.252055 0.045 Uiso 1 1 calc R U . . .
 C8 C -0.0427(4) 0.4832(3) 0.4212(2) 0.0613(11) Uani 1 1 d . . . . .
 H8A H -0.132649 0.452635 0.403057 0.074 Uiso 1 1 calc R U . . .
 H8B H -0.055983 0.490864 0.470225 0.074 Uiso 1 1 calc R U . . .
 C13 C 0.3292(5) 0.3382(5) 0.5808(3) 0.0837(17) Uani 1 1 d . . . . .
 H13 H 0.379973 0.317352 0.619701 0.100 Uiso 1 1 calc R U . . .
 C24 C 0.8304(4) 0.5680(3) 0.18071(19) 0.0626(10) Uani 1 1 d . . . . .
 H24A H 0.879200 0.625792 0.185019 0.075 Uiso 1 1 calc R U . . .
 H24B H 0.911124 0.523148 0.181903 0.075 Uiso 1 1 calc R U . . .
 C19 C 0.7011(4) 0.7665(3) 0.44011(18) 0.0543(9) Uani 1 1 d . . . . .
 H19A H 0.802402 0.739122 0.436163 0.065 Uiso 1 1 calc R U . . .
 H19B H 0.714812 0.830478 0.439044 0.065 Uiso 1 1 calc R U . . .
 C17 C 0.5964(4) 0.6442(3) 0.50883(16) 0.0554(9) Uani 1 1 d . . . . .
 H17A H 0.542650 0.630564 0.551162 0.066 Uiso 1 1 calc R U . . .
 H17B H 0.693274 0.611630 0.508741 0.066 Uiso 1 1 calc R U . . .
 C25 C 0.7475(5) 0.5629(3) 0.11421(19) 0.0665(11) Uani 1 1 d . . . . .
 H25A H 0.818785 0.576926 0.077370 0.080 Uiso 1 1 calc R U . . .
 H25B H 0.710290 0.502713 0.107194 0.080 Uiso 1 1 calc R U . . .
 C18 C 0.6295(5) 0.7403(3) 0.50640(18) 0.0610(11) Uani 1 1 d . . . . .
 H18A H 0.699026 0.755757 0.543566 0.073 Uiso 1 1 calc R U . . .
 H18B H 0.533976 0.773209 0.512791 0.073 Uiso 1 1 calc R U . . .
 C14 C 0.3130(5) 0.4255(4) 0.5713(2) 0.0720(14) Uani 1 1 d . . . . .
 H14 H 0.352272 0.465174 0.603513 0.086 Uiso 1 1 calc R U . . .
 C12 C 0.2735(6) 0.2806(4) 0.5354(3) 0.0813(16) Uani 1 1 d . . . . .
 H12 H 0.284474 0.219821 0.542770 0.098 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P002 2.2629(8) . ?
 Ni1 Cl1 2.1957(11) . ?
 Ni1 Cl2 2.2269(12) . ?
 Ni1 N1 1.990(2) . ?
 P002 C21 1.847(3) . ?
 P002 C1 1.829(3) . ?
 P002 C22 1.842(3) . ?
 O1 C7 1.353(3) . ?
 O1 C8 1.438(4) . ?
 N1 C9 1.490(4) . ?
 N1 C7 1.276(4) . ?
 C21 H21 1.0000 . ?
 C21 C16 1.528(4) . ?
 C21 C20 1.529(4) . ?
 C6 C1 1.408(4) . ?
 C6 C7 1.476(4) . ?
 C6 C5 1.399(4) . ?
 C27 H27A 0.9900 . ?
 C27 H27B 0.9900 . ?
 C27 C22 1.531(4) . ?
 C27 C26 1.528(4) . ?
 C1 C2 1.391(4) . ?
 C9 H9 1.0000 . ?
 C9 C10 1.503(4) . ?
 C9 C8 1.530(5) . ?
 C22 H22 1.0000 . ?
 C22 C23 1.526(4) . ?
 C5 H5 0.9500 . ?
 C5 C4 1.380(5) . ?
 C16 H16A 0.9900 . ?
 C16 H16B 0.9900 . ?
 C16 C17 1.526(4) . ?
 C23 H23A 0.9900 . ?
 C23 H23B 0.9900 . ?
 C23 C24 1.532(4) . ?
 C10 C11 1.383(5) . ?
 C10 C15 1.388(5) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.392(7) . ?
 C20 H20A 0.9900 . ?
 C20 H20B 0.9900 . ?
 C20 C19 1.522(5) . ?
 C4 H4 0.9500 . ?
 C4 C3 1.370(5) . ?
 C3 H3 0.9500 . ?
 C3 C2 1.386(4) . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C26 C25 1.510(6) . ?
 C15 H15 0.9500 . ?
 C15 C14 1.382(6) . ?
 C2 H2 0.9500 . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C13 H13 0.9500 . ?
 C13 C14 1.361(8) . ?
 C13 C12 1.358(8) . ?
 C24 H24A 0.9900 . ?
 C24 H24B 0.9900 . ?
 C24 C25 1.515(6) . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C18 1.518(5) . ?
 C17 H17A 0.9900 . ?
 C17 H17B 0.9900 . ?
 C17 C18 1.504(6) . ?
 C25 H25A 0.9900 . ?
 C25 H25B 0.9900 . ?
 C18 H18A 0.9900 . ?
 C18 H18B 0.9900 . ?
 C14 H14 0.9500 . ?
 C12 H12 0.9500 . ?

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
 Cl1 Ni1 P002 107.14(4) . . ?
 Cl1 Ni1 Cl2 124.78(5) . . ?
 Cl2 Ni1 P002 108.99(4) . . ?
 N1 Ni1 P002 92.50(7) . . ?
 N1 Ni1 Cl1 120.88(8) . . ?
 N1 Ni1 Cl2 97.72(8) . . ?
 C21 P002 Ni1 113.64(9) . . ?
 C1 P002 Ni1 108.99(9) . . ?
 C1 P002 C21 105.94(12) . . ?
 C1 P002 C22 107.04(12) . . ?
 C22 P002 Ni1 115.74(9) . . ?
 C22 P002 C21 104.85(12) . . ?
 C7 O1 C8 107.7(2) . . ?
 C9 N1 Ni1 119.83(19) . . ?
 C7 N1 Ni1 130.0(2) . . ?
 C7 N1 C9 108.8(2) . . ?
 P002 C21 H21 106.5 . . ?
 C16 C21 P002 111.86(19) . . ?
 C16 C21 H21 106.5 . . ?
 C16 C21 C20 110.7(2) . . ?
 C20 C21 P002 114.3(2) . . ?
 C20 C21 H21 106.5 . . ?
 C1 C6 C7 124.9(2) . . ?
 C5 C6 C1 119.1(3) . . ?
 C5 C6 C7 116.0(3) . . ?
 H27A C27 H27B 108.1 . . ?
 C22 C27 H27A 109.6 . . ?
 C22 C27 H27B 109.6 . . ?
 C26 C27 H27A 109.6 . . ?
 C26 C27 H27B 109.6 . . ?
 C26 C27 C22 110.4(2) . . ?
 C6 C1 P002 123.3(2) . . ?
 C2 C1 P002 118.3(2) . . ?
 C2 C1 C6 118.4(2) . . ?
 N1 C9 H9 109.2 . . ?
 N1 C9 C10 112.2(2) . . ?
 N1 C9 C8 102.6(2) . . ?
 C10 C9 H9 109.2 . . ?
 C10 C9 C8 114.2(3) . . ?
 C8 C9 H9 109.2 . . ?
 O1 C7 C6 114.4(2) . . ?
 N1 C7 O1 115.9(3) . . ?
 N1 C7 C6 129.8(2) . . ?
 P002 C22 H22 108.5 . . ?
 C27 C22 P002 112.61(19) . . ?
 C27 C22 H22 108.5 . . ?
 C23 C22 P002 108.65(19) . . ?
 C23 C22 C27 109.9(2) . . ?
 C23 C22 H22 108.5 . . ?
 C6 C5 H5 119.3 . . ?
 C4 C5 C6 121.3(3) . . ?
 C4 C5 H5 119.3 . . ?
 C21 C16 H16A 109.5 . . ?
 C21 C16 H16B 109.5 . . ?
 H16A C16 H16B 108.1 . . ?
 C17 C16 C21 110.8(3) . . ?
 C17 C16 H16A 109.5 . . ?
 C17 C16 H16B 109.5 . . ?
 C22 C23 H23A 109.4 . . ?
 C22 C23 H23B 109.4 . . ?
 C22 C23 C24 111.1(3) . . ?
 H23A C23 H23B 108.0 . . ?
 C24 C23 H23A 109.4 . . ?
 C24 C23 H23B 109.4 . . ?
 C11 C10 C9 120.5(3) . . ?
 C11 C10 C15 118.9(3) . . ?
 C15 C10 C9 120.6(3) . . ?
 C10 C11 H11 120.0 . . ?
 C10 C11 C12 119.9(4) . . ?
 C12 C11 H11 120.0 . . ?
 C21 C20 H20A 109.5 . . ?
 C21 C20 H20B 109.5 . . ?
 H20A C20 H20B 108.1 . . ?
 C19 C20 C21 110.7(3) . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C5 C4 H4 120.2 . . ?
 C3 C4 C5 119.6(3) . . ?
 C3 C4 H4 120.2 . . ?
 C4 C3 H3 119.9 . . ?
 C4 C3 C2 120.1(3) . . ?
 C2 C3 H3 119.9 . . ?
 C27 C26 H26A 109.3 . . ?
 C27 C26 H26B 109.3 . . ?
 H26A C26 H26B 108.0 . . ?
 C25 C26 C27 111.6(3) . . ?
 C25 C26 H26A 109.3 . . ?
 C25 C26 H26B 109.3 . . ?
 C10 C15 H15 119.9 . . ?
 C14 C15 C10 120.2(4) . . ?
 C14 C15 H15 119.9 . . ?
 C1 C2 H2 119.3 . . ?
 C3 C2 C1 121.5(3) . . ?
 C3 C2 H2 119.3 . . ?
 O1 C8 C9 105.0(3) . . ?
 O1 C8 H8A 110.8 . . ?
 O1 C8 H8B 110.8 . . ?
 C9 C8 H8A 110.8 . . ?
 C9 C8 H8B 110.8 . . ?
 H8A C8 H8B 108.8 . . ?
 C14 C13 H13 119.7 . . ?
 C12 C13 H13 119.7 . . ?
 C12 C13 C14 120.6(4) . . ?
 C23 C24 H24A 109.4 . . ?
 C23 C24 H24B 109.4 . . ?
 H24A C24 H24B 108.0 . . ?
 C25 C24 C23 111.3(3) . . ?
 C25 C24 H24A 109.4 . . ?
 C25 C24 H24B 109.4 . . ?
 C20 C19 H19A 109.4 . . ?
 C20 C19 H19B 109.4 . . ?
 H19A C19 H19B 108.0 . . ?
 C18 C19 C20 111.3(3) . . ?
 C18 C19 H19A 109.4 . . ?
 C18 C19 H19B 109.4 . . ?
 C16 C17 H17A 109.2 . . ?
 C16 C17 H17B 109.2 . . ?
 H17A C17 H17B 107.9 . . ?
 C18 C17 C16 112.2(3) . . ?
 C18 C17 H17A 109.2 . . ?
 C18 C17 H17B 109.2 . . ?
 C26 C25 C24 111.3(3) . . ?
 C26 C25 H25A 109.4 . . ?
 C26 C25 H25B 109.4 . . ?
 C24 C25 H25A 109.4 . . ?
 C24 C25 H25B 109.4 . . ?
 H25A C25 H25B 108.0 . . ?
 C19 C18 H18A 109.3 . . ?
 C19 C18 H18B 109.3 . . ?
 C17 C18 C19 111.6(3) . . ?
 C17 C18 H18A 109.3 . . ?
 C17 C18 H18B 109.3 . . ?
 H18A C18 H18B 108.0 . . ?
 C15 C14 H14 119.9 . . ?
 C13 C14 C15 120.2(5) . . ?
 C13 C14 H14 119.9 . . ?
 C11 C12 H12 119.9 . . ?
 C13 C12 C11 120.2(4) . . ?
 C13 C12 H12 119.9 . . ?

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 P002 C21 C16 -42.3(2) . . . . ?
 Ni1 P002 C21 C20 -169.22(18) . . . . ?
 Ni1 P002 C1 C6 22.8(2) . . . . ?
 Ni1 P002 C1 C2 -155.7(2) . . . . ?
 Ni1 P002 C22 C27 69.1(2) . . . . ?
 Ni1 P002 C22 C23 -52.8(2) . . . . ?
 Ni1 N1 C9 C10 66.1(3) . . . . ?
 Ni1 N1 C9 C8 -170.9(2) . . . . ?
 Ni1 N1 C7 O1 168.0(2) . . . . ?
 Ni1 N1 C7 C6 -11.0(5) . . . . ?
 P002 C21 C16 C17 175.8(2) . . . . ?
 P002 C21 C20 C19 -175.9(2) . . . . ?
 P002 C1 C2 C3 178.3(3) . . . . ?
 P002 C22 C23 C24 -179.4(3) . . . . ?
 N1 C9 C10 C11 -127.1(3) . . . . ?
 N1 C9 C10 C15 54.6(4) . . . . ?
 N1 C9 C8 O1 2.9(4) . . . . ?
 C21 P002 C1 C6 -99.8(2) . . . . ?
 C21 P002 C1 C2 81.6(2) . . . . ?
 C21 P002 C22 C27 -164.8(2) . . . . ?
 C21 P002 C22 C23 73.3(2) . . . . ?
 C21 C16 C17 C18 54.6(4) . . . . ?
 C21 C20 C19 C18 -56.3(4) . . . . ?
 C6 C1 C2 C3 -0.3(4) . . . . ?
 C6 C5 C4 C3 -0.1(5) . . . . ?
 C27 C22 C23 C24 57.0(4) . . . . ?
 C27 C26 C25 C24 -55.4(4) . . . . ?
 C1 P002 C21 C16 77.3(2) . . . . ?
 C1 P002 C21 C20 -49.6(2) . . . . ?
 C1 P002 C22 C27 -52.6(2) . . . . ?
 C1 P002 C22 C23 -174.5(2) . . . . ?
 C1 C6 C7 O1 168.7(3) . . . . ?
 C1 C6 C7 N1 -12.2(5) . . . . ?
 C1 C6 C5 C4 0.9(5) . . . . ?
 C9 N1 C7 O1 1.4(3) . . . . ?
 C9 N1 C7 C6 -177.6(3) . . . . ?
 C9 C10 C11 C12 -178.9(3) . . . . ?
 C9 C10 C15 C14 179.5(3) . . . . ?
 C7 O1 C8 C9 -2.3(4) . . . . ?
 C7 N1 C9 C10 -125.7(3) . . . . ?
 C7 N1 C9 C8 -2.7(3) . . . . ?
 C7 C6 C1 P002 1.3(4) . . . . ?
 C7 C6 C1 C2 179.9(3) . . . . ?
 C7 C6 C5 C4 -179.6(3) . . . . ?
 C22 P002 C21 C16 -169.7(2) . . . . ?
 C22 P002 C21 C20 63.4(2) . . . . ?
 C22 P002 C1 C6 148.7(2) . . . . ?
 C22 P002 C1 C2 -29.9(3) . . . . ?
 C22 C27 C26 C25 57.0(4) . . . . ?
 C22 C23 C24 C25 -55.8(5) . . . . ?
 C5 C6 C1 P002 -179.2(2) . . . . ?
 C5 C6 C1 C2 -0.7(4) . . . . ?
 C5 C6 C7 O1 -10.7(4) . . . . ?
 C5 C6 C7 N1 168.3(3) . . . . ?
 C5 C4 C3 C2 -0.9(5) . . . . ?
 C16 C21 C20 C19 56.6(3) . . . . ?
 C16 C17 C18 C19 -54.4(4) . . . . ?
 C23 C24 C25 C26 54.5(5) . . . . ?
 C10 C9 C8 O1 124.6(3) . . . . ?
 C10 C11 C12 C13 -0.4(6) . . . . ?
 C10 C15 C14 C13 -0.8(6) . . . . ?
 C11 C10 C15 C14 1.2(5) . . . . ?
 C20 C21 C16 C17 -55.4(3) . . . . ?
 C20 C19 C18 C17 55.2(5) . . . . ?
 C4 C3 C2 C1 1.1(5) . . . . ?
 C26 C27 C22 P002 -178.6(3) . . . . ?
 C26 C27 C22 C23 -57.3(4) . . . . ?
 C15 C10 C11 C12 -0.6(5) . . . . ?
 C8 O1 C7 N1 0.6(4) . . . . ?
 C8 O1 C7 C6 179.8(3) . . . . ?
 C8 C9 C10 C11 116.7(3) . . . . ?
 C8 C9 C10 C15 -61.6(4) . . . . ?
 C14 C13 C12 C11 0.7(7) . . . . ?
 C12 C13 C14 C15 -0.1(7) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.95783
 2 0.04217

