#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:55:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716234.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_7716234
loop_
_publ_author_name
'Sarker, Rajib K.'
'Zargarian, Davit'
_publ_section_title
;
 Reactions of cyclonickelated complexes with hydroxylamines and
 TEMPO˙: isolation of new TEMPOH adducts of Ni(II) and their
 reactivities with nucleophiles and oxidants.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10208
_journal_page_last               10219
_journal_paper_doi               10.1039/d4dt00605d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C26 H40 Br N Ni O3 P'
_chemical_formula_sum            'C26 H40 Br N Ni O3 P'
_chemical_formula_weight         584.18
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-02-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-13 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.769(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4164(6)
_cell_length_b                   16.3578(8)
_cell_length_c                   14.9046(7)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    150
_cell_measurement_theta_max      54.904
_cell_measurement_theta_min      2.798
_cell_volume                     2791.3(2)
_computing_cell_refinement
;
SAINT () ; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 4 (2022) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT () ; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'Bruker CMOS Photon III '
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20919
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.922
_diffrn_reflns_theta_min         3.655
_diffrn_source                   'Metal Jet'
_diffrn_source_current           2.85
_diffrn_source_power             0.1986735
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_source_voltage           69.71
_exptl_absorpt_coefficient_mu    5.394
_exptl_absorpt_correction_T_max  0.1540
_exptl_absorpt_correction_T_min  0.0446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1635 before and 0.1062 after correction.
The Ratio of minimum to maximum transmission is 0.2896.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.236
_refine_diff_density_max         2.010
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0678
_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)+(0.1444P)²+0.6759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4930
_reflns_number_total             5133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00605d2.cif
_cod_data_source_block           rajib741
_cod_depositor_comments
'Adding full bibliography for 7716231--7716238.cif.'
_cod_database_code               7716234
_shelx_shelxl_version_number     2019/3
_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   0.363
_shelx_estimated_absorpt_t_min   0.229
_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:
 C12(H12), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C25(H25A,H25B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Br1 Br 0.57221(3) 0.18088(2) 0.45796(2) 0.04231(18) Uani 1 1 d . . . . .
Ni1 Ni 0.55053(3) 0.27627(2) 0.57017(3) 0.03285(19) Uani 1 1 d . . . . .
P1 P 0.39175(7) 0.22288(4) 0.55807(6) 0.0350(2) Uani 1 1 d . . . . .
O1 O 0.68909(19) 0.33770(15) 0.59215(18) 0.0419(5) Uani 1 1 d . . . . .
O2 O 0.3340(2) 0.28145(13) 0.61677(18) 0.0406(5) Uani 1 1 d . . . . .
O3 O 0.64818(19) 0.51496(14) 0.83605(17) 0.0431(5) Uani 1 1 d . . . . .
N1 N 0.7511(2) 0.32916(16) 0.5314(2) 0.0372(6) Uani 1 1 d . . . . .
C1 C 0.5182(3) 0.34686(18) 0.6575(2) 0.0353(6) Uani 1 1 d . . . . .
C2 C 0.4157(2) 0.34013(18) 0.6715(2) 0.0339(6) Uani 1 1 d . . . . .
C3 C 0.3880(3) 0.38543(18) 0.7404(2) 0.0354(6) Uani 1 1 d . . . . .
C4 C 0.2851(3) 0.3725(2) 0.7577(3) 0.0445(7) Uani 1 1 d . . . . .
H4 H 0.230793 0.333806 0.721364 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2651(3) 0.4164(2) 0.8275(3) 0.0487(8) Uani 1 1 d . . . . .
H5 H 0.197616 0.406765 0.838876 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3448(3) 0.4759(2) 0.8824(3) 0.0461(7) Uani 1 1 d . . . . .
H6 H 0.329978 0.505388 0.929814 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4445(3) 0.4906(2) 0.8661(2) 0.0407(7) Uani 1 1 d . . . . .
H7 H 0.496421 0.530745 0.901942 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4694(2) 0.44556(17) 0.7957(2) 0.0343(6) Uani 1 1 d . . . . .
C9 C 0.5741(3) 0.45565(18) 0.7794(2) 0.0355(6) Uani 1 1 d . . . . .
C10 C 0.5984(3) 0.40793(18) 0.7143(2) 0.0353(6) Uani 1 1 d . . . . .
H10 H 0.668613 0.415291 0.706580 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7456(3) 0.5359(2) 0.8133(3) 0.0470(7) Uani 1 1 d . . . . .
H11A H 0.718780 0.553990 0.746951 0.071 Uiso 1 1 calc R U . . .
H11B H 0.794935 0.488966 0.821983 0.071 Uiso 1 1 calc R U . . .
H11C H 0.788858 0.579047 0.855620 0.071 Uiso 1 1 calc R U . . .
C12 C 0.3895(3) 0.12412(19) 0.6164(2) 0.0404(7) Uani 1 1 d . . . . .
H12 H 0.312895 0.119064 0.620388 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4805(4) 0.1240(3) 0.7199(3) 0.0577(9) Uani 1 1 d . . . . .
H13A H 0.557234 0.124965 0.718685 0.087 Uiso 1 1 calc R U . . .
H13B H 0.471744 0.075529 0.752822 0.087 Uiso 1 1 calc R U . . .
H13C H 0.470053 0.171349 0.753719 0.087 Uiso 1 1 calc R U . . .
C14 C 0.4039(3) 0.0510(2) 0.5593(3) 0.0474(8) Uani 1 1 d . . . . .
H14A H 0.337354 0.047075 0.498868 0.071 Uiso 1 1 calc R U . . .
H14B H 0.410032 0.002069 0.596506 0.071 Uiso 1 1 calc R U . . .
H14C H 0.473371 0.057606 0.546354 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2756(3) 0.21765(19) 0.4363(3) 0.0401(7) Uani 1 1 d . . . . .
H15 H 0.291710 0.170362 0.403050 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2783(3) 0.2940(3) 0.3777(3) 0.0559(9) Uani 1 1 d . . . . .
H16A H 0.260334 0.341299 0.407434 0.084 Uiso 1 1 calc R U . . .
H16B H 0.221613 0.288539 0.312334 0.084 Uiso 1 1 calc R U . . .
H16C H 0.354692 0.300022 0.376559 0.084 Uiso 1 1 calc R U . . .
C17 C 0.1559(3) 0.2048(3) 0.4398(3) 0.0502(8) Uani 1 1 d . . . . .
H17A H 0.155481 0.154401 0.472548 0.075 Uiso 1 1 calc R U . . .
H17B H 0.097729 0.202724 0.374668 0.075 Uiso 1 1 calc R U . . .
H17C H 0.138936 0.249319 0.474243 0.075 Uiso 1 1 calc R U . . .
C18 C 0.8795(3) 0.3079(2) 0.5947(3) 0.0455(7) Uani 1 1 d . . . . .
C19 C 0.9335(3) 0.3699(3) 0.6756(3) 0.0604(10) Uani 1 1 d . . . . .
H19A H 0.953588 0.418477 0.649364 0.091 Uiso 1 1 calc R U . . .
H19B H 1.002631 0.347145 0.724463 0.091 Uiso 1 1 calc R U . . .
H19C H 0.878463 0.383323 0.704164 0.091 Uiso 1 1 calc R U . . .
C20 C 0.9440(4) 0.3023(3) 0.5261(3) 0.0583(9) Uani 1 1 d . . . . .
H20A H 1.026417 0.293568 0.564302 0.070 Uiso 1 1 calc R U . . .
H20B H 0.915207 0.255145 0.484079 0.070 Uiso 1 1 calc R U . . .
C21 C 0.8758(4) 0.2237(2) 0.6369(4) 0.0598(11) Uani 1 1 d . . . . .
H21A H 0.838120 0.227434 0.682145 0.090 Uiso 1 1 calc R U . . .
H21B H 0.954021 0.203718 0.669921 0.090 Uiso 1 1 calc R U . . .
H21C H 0.833013 0.186828 0.585307 0.090 Uiso 1 1 calc R U . . .
C22 C 0.7261(3) 0.4015(2) 0.4607(3) 0.0517(8) Uani 1 1 d . . . . .
C23 C 0.7477(5) 0.4829(3) 0.5137(4) 0.0685(11) Uani 1 1 d . . . . .
H23A H 0.830278 0.492523 0.544509 0.103 Uiso 1 1 calc R U . . .
H23B H 0.714561 0.481793 0.562187 0.103 Uiso 1 1 calc R U . . .
H23C H 0.712051 0.525933 0.468038 0.103 Uiso 1 1 calc R U . . .
C24 C 0.5964(4) 0.3948(3) 0.3948(4) 0.0702(12) Uani 1 1 d . . . . .
H24A H 0.580540 0.341154 0.366630 0.105 Uiso 1 1 calc R U . . .
H24B H 0.577444 0.434919 0.344013 0.105 Uiso 1 1 calc R U . . .
H24C H 0.550024 0.404134 0.432526 0.105 Uiso 1 1 calc R U . . .
C25 C 0.8011(4) 0.3899(3) 0.4010(3) 0.0645(11) Uani 1 1 d . . . . .
H25A H 0.772334 0.343101 0.358437 0.077 Uiso 1 1 calc R U . . .
H25B H 0.793099 0.437694 0.360343 0.077 Uiso 1 1 calc R U . . .
C26 C 0.9305(4) 0.3769(3) 0.4639(4) 0.0678(11) Uani 1 1 d . . . . .
H26A H 0.974038 0.369896 0.422603 0.081 Uiso 1 1 calc R U . . .
H26B H 0.961270 0.424348 0.504837 0.081 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 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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
P1 Ni1 Br1 91.42(3) . . ?
O1 Ni1 Br1 97.26(7) . . ?
O1 Ni1 P1 171.21(7) . . ?
C1 Ni1 Br1 174.00(9) . . ?
C1 Ni1 P1 82.58(9) . . ?
C1 Ni1 O1 88.74(11) . . ?
O2 P1 Ni1 107.55(8) . . ?
O2 P1 C12 99.90(14) . . ?
O2 P1 C15 102.54(14) . . ?
C12 P1 Ni1 120.66(10) . . ?
C15 P1 Ni1 117.23(12) . . ?
C15 P1 C12 106.08(15) . . ?
N1 O1 Ni1 121.34(18) . . ?
C2 O2 P1 110.04(18) . . ?
C9 O3 C11 116.9(2) . . ?
O1 N1 C18 108.8(2) . . ?
O1 N1 C22 110.5(2) . . ?
C22 N1 C18 118.6(3) . . ?
C2 C1 Ni1 120.7(2) . . ?
C2 C1 C10 116.1(3) . . ?
C10 C1 Ni1 123.1(2) . . ?
O2 C2 C3 117.1(3) . . ?
C1 C2 O2 118.1(3) . . ?
C1 C2 C3 124.7(3) . . ?
C2 C3 C4 123.1(3) . . ?
C2 C3 C8 117.7(3) . . ?
C4 C3 C8 119.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 118.8(3) . . ?
C7 C8 C9 122.9(3) . . ?
C9 C8 C3 118.3(3) . . ?
O3 C9 C8 114.5(3) . . ?
C10 C9 O3 124.0(3) . . ?
C10 C9 C8 121.5(3) . . ?
C1 C10 H10 119.2 . . ?
C9 C10 C1 121.5(3) . . ?
C9 C10 H10 119.2 . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12 107.2 . . ?
C13 C12 P1 109.9(2) . . ?
C13 C12 H12 107.2 . . ?
C14 C12 P1 113.6(2) . . ?
C14 C12 H12 107.2 . . ?
C14 C12 C13 111.5(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15 107.5 . . ?
C16 C15 P1 110.1(2) . . ?
C16 C15 H15 107.5 . . ?
C17 C15 P1 112.2(3) . . ?
C17 C15 H15 107.5 . . ?
C17 C15 C16 111.6(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 111.6(3) . . ?
C19 C18 C20 112.8(3) . . ?
C19 C18 C21 110.5(3) . . ?
C20 C18 N1 106.8(3) . . ?
C21 C18 N1 105.4(3) . . ?
C21 C18 C20 109.3(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 108.8 . . ?
C18 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C26 C20 C18 113.7(4) . . ?
C26 C20 H20A 108.8 . . ?
C26 C20 H20B 108.8 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N1 111.8(3) . . ?
C23 C22 C24 109.1(4) . . ?
C23 C22 C25 112.7(3) . . ?
C24 C22 N1 105.6(3) . . ?
C25 C22 N1 107.3(3) . . ?
C25 C22 C24 110.1(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.0 . . ?
C22 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C22 113.1(4) . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C20 C26 C25 109.3(3) . . ?
C20 C26 H26A 109.8 . . ?
C20 C26 H26B 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 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
Br1 Ni1 2.3776(5) . ?
Ni1 P1 2.0992(9) . ?
Ni1 O1 1.908(2) . ?
Ni1 C1 1.896(3) . ?
P1 O2 1.638(2) . ?
P1 C12 1.840(3) . ?
P1 C15 1.832(4) . ?
O1 N1 1.404(3) . ?
O2 C2 1.405(4) . ?
O3 C9 1.378(4) . ?
O3 C11 1.418(4) . ?
N1 C18 1.546(4) . ?
N1 C22 1.535(4) . ?
C1 C2 1.371(4) . ?
C1 C10 1.433(4) . ?
C2 C3 1.412(4) . ?
C3 C4 1.414(4) . ?
C3 C8 1.422(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.373(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.411(4) . ?
C8 C9 1.422(4) . ?
C9 C10 1.368(4) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9800 . ?
C12 C13 1.520(5) . ?
C12 C14 1.518(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.532(5) . ?
C15 C17 1.522(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.518(6) . ?
C18 C20 1.526(5) . ?
C18 C21 1.523(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C26 1.502(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.518(6) . ?
C22 C24 1.531(6) . ?
C22 C25 1.530(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.529(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 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 O2 C2 -10.7(2) . . . . ?
Ni1 P1 C12 C13 45.8(3) . . . . ?
Ni1 P1 C12 C14 -79.9(2) . . . . ?
Ni1 P1 C15 C16 -36.1(3) . . . . ?
Ni1 P1 C15 C17 -161.1(2) . . . . ?
Ni1 O1 N1 C18 -125.3(2) . . . . ?
Ni1 O1 N1 C22 102.8(3) . . . . ?
Ni1 C1 C2 O2 -2.2(4) . . . . ?
Ni1 C1 C2 C3 174.8(2) . . . . ?
Ni1 C1 C10 C9 -177.4(2) . . . . ?
P1 Ni1 C1 C2 -3.9(2) . . . . ?
P1 Ni1 C1 C10 174.3(3) . . . . ?
P1 O2 C2 C1 8.8(3) . . . . ?
P1 O2 C2 C3 -168.4(2) . . . . ?
O1 Ni1 C1 C2 174.7(3) . . . . ?
O1 Ni1 C1 C10 -7.1(3) . . . . ?
O1 N1 C18 C19 -54.3(4) . . . . ?
O1 N1 C18 C20 -178.0(3) . . . . ?
O1 N1 C18 C21 65.8(4) . . . . ?
O1 N1 C22 C23 53.1(4) . . . . ?
O1 N1 C22 C24 -65.4(4) . . . . ?
O1 N1 C22 C25 177.2(3) . . . . ?
O2 P1 C12 C13 -71.6(3) . . . . ?
O2 P1 C12 C14 162.8(2) . . . . ?
O2 P1 C15 C16 81.4(3) . . . . ?
O2 P1 C15 C17 -43.6(3) . . . . ?
O2 C2 C3 C4 1.9(5) . . . . ?
O2 C2 C3 C8 -179.4(3) . . . . ?
O3 C9 C10 C1 179.7(3) . . . . ?
N1 C18 C20 C26 53.8(5) . . . . ?
N1 C22 C25 C26 -52.8(5) . . . . ?
C1 C2 C3 C4 -175.1(3) . . . . ?
C1 C2 C3 C8 3.6(5) . . . . ?
C2 C1 C10 C9 0.9(4) . . . . ?
C2 C3 C4 C5 177.8(3) . . . . ?
C2 C3 C8 C7 -178.9(3) . . . . ?
C2 C3 C8 C9 -0.9(4) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C3 C8 C9 O3 -179.9(3) . . . . ?
C3 C8 C9 C10 -1.5(4) . . . . ?
C4 C3 C8 C7 -0.1(4) . . . . ?
C4 C3 C8 C9 177.9(3) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C6 C7 C8 C3 1.1(5) . . . . ?
C6 C7 C8 C9 -176.8(3) . . . . ?
C7 C8 C9 O3 -1.9(4) . . . . ?
C7 C8 C9 C10 176.4(3) . . . . ?
C8 C3 C4 C5 -0.9(5) . . . . ?
C8 C9 C10 C1 1.5(5) . . . . ?
C10 C1 C2 O2 179.5(3) . . . . ?
C10 C1 C2 C3 -3.6(5) . . . . ?
C11 O3 C9 C8 -171.1(3) . . . . ?
C11 O3 C9 C10 10.6(4) . . . . ?
C12 P1 O2 C2 116.0(2) . . . . ?
C12 P1 C15 C16 -174.2(2) . . . . ?
C12 P1 C15 C17 60.7(3) . . . . ?
C15 P1 O2 C2 -134.9(2) . . . . ?
C15 P1 C12 C13 -177.8(3) . . . . ?
C15 P1 C12 C14 56.6(3) . . . . ?
C18 N1 C22 C23 -73.5(4) . . . . ?
C18 N1 C22 C24 168.0(3) . . . . ?
C18 N1 C22 C25 50.6(4) . . . . ?
C18 C20 C26 C25 -60.2(5) . . . . ?
C19 C18 C20 C26 -69.2(5) . . . . ?
C21 C18 C20 C26 167.4(4) . . . . ?
C22 N1 C18 C19 73.1(4) . . . . ?
C22 N1 C18 C20 -50.6(4) . . . . ?
C22 N1 C18 C21 -166.8(3) . . . . ?
C22 C25 C26 C20 59.5(5) . . . . ?
C23 C22 C25 C26 70.7(5) . . . . ?
C24 C22 C25 C26 -167.3(4) . . . . ?
