#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:08:48 +0300 (Fri, 05 May 2023) $
#$Revision: 283290 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/19/7711939.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_7711939
loop_
_publ_author_name
'Sarker, Rajib K.'
'Mangin, Loïc P'
'Zargarian, Davit'
_publ_section_title
;
 Reactivities of cyclonickellated complexes with hydroxylamines: formation
 of κO-hydroxylamine and κN-imine
 adducts and a κO, κN-aminoxide
 derivative.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              366
_journal_page_last               375
_journal_paper_doi               10.1039/d2dt02979k
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C28 H47 Br N2 Ni O2 P2'
_chemical_formula_sum            'C28 H47 Br N2 Ni O2 P2'
_chemical_formula_weight         644.23
_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     dual
_audit_creation_date             2022-05-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-11 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                91.2360(10)
_cell_angle_beta                 93.385(2)
_cell_angle_gamma                90.311(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6766(3)
_cell_length_b                   10.8198(4)
_cell_length_c                   16.2208(6)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.599
_cell_measurement_theta_min      2.375
_cell_volume                     1519.75(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36465
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.728
_diffrn_reflns_theta_min         2.374
_diffrn_source_current           2.86
_diffrn_source_power             0.199771
_diffrn_source_voltage           69.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.295
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1510 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.8831.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_recrystallization_method 'slow evaporation of Et2O'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0052(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0255
_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)+(0.0398P)²+0.5297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6672
_reflns_number_total             6953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02979k2.cif
_cod_data_source_block           loic123
_cod_depositor_comments
'Adding full bibliography for 7711929--7711939.cif.'
_cod_database_code               7711939
_shelx_shelxl_version_number     2018/3
_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   0.725
_shelx_estimated_absorpt_t_min   0.677
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C23(H23), C26(H26)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C16(H16), C17(H17), C18(H18), C20(H20)
1.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
_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
Br1 Br 0.78786(2) 0.72663(2) 0.03944(2) 0.03141(7) Uani 1 1 d . . . . .
Ni1 Ni 0.78646(2) 0.73297(2) 0.18477(2) 0.01957(7) Uani 1 1 d . . . . .
P1 P 0.70854(4) 0.91963(3) 0.17794(2) 0.01975(8) Uani 1 1 d . . . . .
P2 P 0.83740(4) 0.52955(3) 0.18705(2) 0.01866(8) Uani 1 1 d . . . . .
O1 O 0.68105(13) 0.96749(10) 0.27279(6) 0.0270(2) Uani 1 1 d . . . . .
O2 O 0.84083(12) 0.45447(9) 0.27492(6) 0.0220(2) Uani 1 1 d . . . . .
N1 N 0.8219(2) 0.88595(14) 0.55657(9) 0.0379(3) Uani 1 1 d . . . . .
N2 N 0.37380(18) 0.56089(14) 0.40661(10) 0.0375(3) Uani 1 1 d . . . . .
C1 C 0.74932(17) 0.88713(13) 0.33027(9) 0.0219(3) Uani 1 1 d . . . . .
C2 C 0.81048(17) 0.77564(13) 0.30104(9) 0.0218(3) Uani 1 1 d . . . . .
C3 C 0.89095(18) 0.71021(14) 0.36338(9) 0.0251(3) Uani 1 1 d . . . . .
H3 H 0.941650 0.636237 0.348253 0.030 Uiso 1 1 calc R U . . .
C4 C 0.90074(19) 0.74735(14) 0.44588(10) 0.0272(3) Uani 1 1 d . . . . .
H4 H 0.958732 0.699252 0.484827 0.033 Uiso 1 1 calc R U . . .
C5 C 0.82656(19) 0.85484(14) 0.47315(9) 0.0263(3) Uani 1 1 d . . . . .
C6 C 0.75235(18) 0.92698(14) 0.41189(9) 0.0245(3) Uani 1 1 d . . . . .
H6 H 0.704638 1.002542 0.426460 0.029 Uiso 1 1 calc R U . . .
C7 C 0.9356(3) 0.83281(19) 0.61463(12) 0.0454(5) Uani 1 1 d . . . . .
H7A H 0.932377 0.742488 0.608671 0.068 Uiso 1 1 calc R U . . .
H7B H 0.912310 0.857052 0.671093 0.068 Uiso 1 1 calc R U . . .
H7C H 1.038719 0.863021 0.603302 0.068 Uiso 1 1 calc R U . . .
C8 C 0.7630(3) 1.00559(18) 0.58046(11) 0.0422(4) Uani 1 1 d . . . . .
H8A H 0.832639 1.070673 0.563507 0.063 Uiso 1 1 calc R U . . .
H8B H 0.756215 1.009990 0.640550 0.063 Uiso 1 1 calc R U . . .
H8C H 0.660117 1.017084 0.553504 0.063 Uiso 1 1 calc R U . . .
C9 C 0.84049(17) 1.03922(14) 0.14329(10) 0.0248(3) Uani 1 1 d . . . . .
H9 H 0.817446 1.118075 0.173278 0.030 Uiso 1 1 calc R U . . .
C10 C 0.8233(2) 1.06386(16) 0.05067(10) 0.0320(3) Uani 1 1 d . . . . .
H10A H 0.839367 0.986881 0.019493 0.048 Uiso 1 1 calc R U . . .
H10B H 0.900040 1.125528 0.036641 0.048 Uiso 1 1 calc R U . . .
H10C H 0.719368 1.094941 0.036566 0.048 Uiso 1 1 calc R U . . .
C11 C 1.00605(19) 1.00317(17) 0.16944(12) 0.0337(4) Uani 1 1 d . . . . .
H11A H 1.012620 0.983339 0.228206 0.051 Uiso 1 1 calc R U . . .
H11B H 1.075899 1.072273 0.160059 0.051 Uiso 1 1 calc R U . . .
H11C H 1.035778 0.930771 0.136824 0.051 Uiso 1 1 calc R U . . .
C12 C 0.51901(17) 0.94756(14) 0.12693(10) 0.0246(3) Uani 1 1 d . . . . .
H12 H 0.528136 0.935814 0.066102 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4606(2) 1.07927(16) 0.14244(12) 0.0354(4) Uani 1 1 d . . . . .
H13A H 0.449460 1.092895 0.201709 0.053 Uiso 1 1 calc R U . . .
H13B H 0.360241 1.089822 0.112469 0.053 Uiso 1 1 calc R U . . .
H13C H 0.534666 1.139133 0.123019 0.053 Uiso 1 1 calc R U . . .
C14 C 0.40505(19) 0.85022(17) 0.15465(12) 0.0348(4) Uani 1 1 d . . . . .
H14A H 0.443380 0.767413 0.141774 0.052 Uiso 1 1 calc R U . . .
H14B H 0.304108 0.861857 0.125565 0.052 Uiso 1 1 calc R U . . .
H14C H 0.394805 0.859185 0.214321 0.052 Uiso 1 1 calc R U . . .
C15 C 0.70532(17) 0.41940(14) 0.31133(9) 0.0223(3) Uani 1 1 d . . . . .
C16 C 0.68064(19) 0.29407(15) 0.32203(10) 0.0283(3) Uani 1 1 d . . . . .
H16 H 0.751571 0.234260 0.303809 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5486(2) 0.25909(15) 0.36031(11) 0.0330(4) Uani 1 1 d . . . . .
H17 H 0.528554 0.173731 0.367556 0.040 Uiso 1 1 calc R U . . .
C18 C 0.44539(19) 0.34567(16) 0.38820(11) 0.0306(3) Uani 1 1 d . . . . .
H18 H 0.356373 0.319186 0.414501 0.037 Uiso 1 1 calc R U . . .
C19 C 0.47203(18) 0.47258(15) 0.37769(9) 0.0256(3) Uani 1 1 d . . . . .
C20 C 0.60409(17) 0.50812(14) 0.33740(9) 0.0231(3) Uani 1 1 d . . . . .
H20 H 0.623537 0.593048 0.328155 0.028 Uiso 1 1 calc R U . . .
C21 C 0.2439(2) 0.52625(19) 0.45284(12) 0.0382(4) Uani 1 1 d . . . . .
H21A H 0.164271 0.487150 0.415473 0.057 Uiso 1 1 calc R U . . .
H21B H 0.201562 0.600142 0.478935 0.057 Uiso 1 1 calc R U . . .
H21C H 0.277709 0.467933 0.495525 0.057 Uiso 1 1 calc R U . . .
C22 C 0.4022(2) 0.69006(17) 0.39381(14) 0.0420(4) Uani 1 1 d . . . . .
H22A H 0.502724 0.713794 0.420322 0.063 Uiso 1 1 calc R U . . .
H22B H 0.321018 0.739259 0.417962 0.063 Uiso 1 1 calc R U . . .
H22C H 0.402121 0.705063 0.334446 0.063 Uiso 1 1 calc R U . . .
C23 C 1.03654(17) 0.49845(14) 0.16014(9) 0.0238(3) Uani 1 1 d . . . . .
H23 H 1.040226 0.511601 0.099450 0.029 Uiso 1 1 calc R U . . .
C24 C 1.14864(19) 0.59194(18) 0.20339(13) 0.0375(4) Uani 1 1 d . . . . .
H24A H 1.112696 0.675975 0.192219 0.056 Uiso 1 1 calc R U . . .
H24B H 1.251576 0.581001 0.182600 0.056 Uiso 1 1 calc R U . . .
H24C H 1.153476 0.578732 0.263066 0.056 Uiso 1 1 calc R U . . .
C25 C 1.0882(2) 0.36581(16) 0.17553(11) 0.0319(3) Uani 1 1 d . . . . .
H25A H 1.093798 0.350938 0.235013 0.048 Uiso 1 1 calc R U . . .
H25B H 1.190207 0.353175 0.153934 0.048 Uiso 1 1 calc R U . . .
H25C H 1.013806 0.308210 0.147530 0.048 Uiso 1 1 calc R U . . .
C26 C 0.71389(18) 0.42208(14) 0.12000(9) 0.0242(3) Uani 1 1 d . . . . .
H26 H 0.719563 0.339944 0.147085 0.029 Uiso 1 1 calc R U . . .
C27 C 0.7641(2) 0.40029(15) 0.03202(10) 0.0293(3) Uani 1 1 d . . . . .
H27A H 0.756869 0.477808 0.001921 0.044 Uiso 1 1 calc R U . . .
H27B H 0.696682 0.337871 0.003693 0.044 Uiso 1 1 calc R U . . .
H27C H 0.871057 0.371236 0.034106 0.044 Uiso 1 1 calc R U . . .
C28 C 0.54455(19) 0.46053(17) 0.11858(11) 0.0325(3) Uani 1 1 d . . . . .
H28A H 0.511521 0.466522 0.175266 0.049 Uiso 1 1 calc R U . . .
H28B H 0.480962 0.398709 0.087115 0.049 Uiso 1 1 calc R U . . .
H28C H 0.532572 0.541018 0.092465 0.049 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 88.605(12) . . ?
P1 Ni1 P2 172.714(16) . . ?
P2 Ni1 Br1 89.794(12) . . ?
C2 Ni1 Br1 166.20(4) . . ?
C2 Ni1 P1 81.95(4) . . ?
C2 Ni1 P2 100.80(4) . . ?
O1 P1 Ni1 107.15(4) . . ?
O1 P1 C9 101.78(7) . . ?
O1 P1 C12 101.18(7) . . ?
C9 P1 Ni1 118.98(5) . . ?
C12 P1 Ni1 117.90(5) . . ?
C12 P1 C9 107.09(7) . . ?
O2 P2 Ni1 120.49(4) . . ?
O2 P2 C23 98.16(6) . . ?
O2 P2 C26 99.95(6) . . ?
C23 P2 Ni1 111.24(5) . . ?
C23 P2 C26 105.43(7) . . ?
C26 P2 Ni1 118.74(5) . . ?
C1 O1 P1 110.86(9) . . ?
C15 O2 P2 122.05(9) . . ?
C5 N1 C7 118.79(16) . . ?
C5 N1 C8 119.24(14) . . ?
C8 N1 C7 115.58(15) . . ?
C19 N2 C21 120.75(15) . . ?
C19 N2 C22 120.51(14) . . ?
C22 N2 C21 118.70(15) . . ?
O1 C1 C2 118.30(13) . . ?
C6 C1 O1 115.86(13) . . ?
C6 C1 C2 125.83(14) . . ?
C1 C2 Ni1 119.60(11) . . ?
C3 C2 Ni1 127.66(11) . . ?
C3 C2 C1 112.67(13) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 C2 123.70(14) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.38(14) . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C4 121.84(14) . . ?
N1 C5 C6 121.51(14) . . ?
C6 C5 C4 116.61(14) . . ?
C1 C6 C5 119.47(14) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9 107.5 . . ?
C10 C9 P1 114.30(11) . . ?
C10 C9 H9 107.5 . . ?
C11 C9 P1 108.56(11) . . ?
C11 C9 H9 107.5 . . ?
C11 C9 C10 111.10(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12 107.8 . . ?
C13 C12 P1 112.95(11) . . ?
C13 C12 H12 107.8 . . ?
C14 C12 P1 108.79(11) . . ?
C14 C12 H12 107.8 . . ?
C14 C12 C13 111.46(14) . . ?
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 . . ?
C16 C15 O2 117.51(13) . . ?
C20 C15 O2 120.22(13) . . ?
C20 C15 C16 122.24(14) . . ?
C15 C16 H16 121.1 . . ?
C15 C16 C17 117.71(15) . . ?
C17 C16 H16 121.1 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.65(15) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.24(15) . . ?
C19 C18 H18 119.9 . . ?
N2 C19 C18 121.59(14) . . ?
N2 C19 C20 120.19(14) . . ?
C18 C19 C20 118.21(14) . . ?
C15 C20 C19 119.93(14) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23 106.8 . . ?
C24 C23 P2 110.71(11) . . ?
C24 C23 H23 106.8 . . ?
C25 C23 P2 113.90(10) . . ?
C25 C23 H23 106.8 . . ?
C25 C23 C24 111.39(14) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P2 C26 H26 106.2 . . ?
C27 C26 P2 116.12(11) . . ?
C27 C26 H26 106.2 . . ?
C28 C26 P2 111.02(11) . . ?
C28 C26 H26 106.2 . . ?
C28 C26 C27 110.50(13) . . ?
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 . . ?
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 . . ?
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 2.3576(3) . ?
Ni1 P1 2.1364(4) . ?
Ni1 P2 2.2478(4) . ?
Ni1 C2 1.9310(15) . ?
P1 O1 1.6439(11) . ?
P1 C9 1.8418(15) . ?
P1 C12 1.8264(15) . ?
P2 O2 1.6547(10) . ?
P2 C23 1.8380(15) . ?
P2 C26 1.8648(15) . ?
O1 C1 1.3970(17) . ?
O2 C15 1.4007(17) . ?
N1 C5 1.390(2) . ?
N1 C7 1.453(2) . ?
N1 C8 1.448(2) . ?
N2 C19 1.377(2) . ?
N2 C21 1.442(2) . ?
N2 C22 1.439(2) . ?
C1 C2 1.405(2) . ?
C1 C6 1.382(2) . ?
C2 C3 1.401(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(2) . ?
C5 C6 1.405(2) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.530(2) . ?
C9 C11 1.529(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.536(2) . ?
C12 C14 1.533(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.388(2) . ?
C15 C20 1.381(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.407(2) . ?
C19 C20 1.408(2) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.530(2) . ?
C23 C25 1.527(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.531(2) . ?
C26 C28 1.528(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 C1 14.11(10) . . . . ?
Ni1 P1 C9 C10 93.56(12) . . . . ?
Ni1 P1 C9 C11 -31.07(13) . . . . ?
Ni1 P1 C12 C13 167.27(10) . . . . ?
Ni1 P1 C12 C14 42.96(13) . . . . ?
Ni1 P2 O2 C15 77.24(11) . . . . ?
Ni1 P2 C23 C24 43.07(12) . . . . ?
Ni1 P2 C23 C25 169.51(10) . . . . ?
Ni1 P2 C26 C27 87.99(12) . . . . ?
Ni1 P2 C26 C28 -39.34(12) . . . . ?
Ni1 C2 C3 C4 -179.27(12) . . . . ?
P1 O1 C1 C2 -7.65(16) . . . . ?
P1 O1 C1 C6 171.29(11) . . . . ?
P2 O2 C15 C16 119.17(13) . . . . ?
P2 O2 C15 C20 -62.74(17) . . . . ?
O1 P1 C9 C10 -149.07(11) . . . . ?
O1 P1 C9 C11 86.30(12) . . . . ?
O1 P1 C12 C13 50.86(13) . . . . ?
O1 P1 C12 C14 -73.44(12) . . . . ?
O1 C1 C2 Ni1 -3.97(18) . . . . ?
O1 C1 C2 C3 173.12(13) . . . . ?
O1 C1 C6 C5 -176.48(13) . . . . ?
O2 P2 C23 C24 -84.20(12) . . . . ?
O2 P2 C23 C25 42.24(12) . . . . ?
O2 P2 C26 C27 -138.88(11) . . . . ?
O2 P2 C26 C28 93.79(11) . . . . ?
O2 C15 C16 C17 178.16(14) . . . . ?
O2 C15 C20 C19 -176.81(13) . . . . ?
N1 C5 C6 C1 -174.74(15) . . . . ?
N2 C19 C20 C15 177.52(15) . . . . ?
C1 C2 C3 C4 3.9(2) . . . . ?
C2 C1 C6 C5 2.4(2) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C3 C4 C5 N1 173.11(16) . . . . ?
C3 C4 C5 C6 -4.6(2) . . . . ?
C4 C5 C6 C1 3.0(2) . . . . ?
C6 C1 C2 Ni1 177.21(12) . . . . ?
C6 C1 C2 C3 -5.7(2) . . . . ?
C7 N1 C5 C4 20.8(2) . . . . ?
C7 N1 C5 C6 -161.54(16) . . . . ?
C8 N1 C5 C4 171.54(17) . . . . ?
C8 N1 C5 C6 -10.8(3) . . . . ?
C9 P1 O1 C1 -111.50(10) . . . . ?
C9 P1 C12 C13 -55.31(13) . . . . ?
C9 P1 C12 C14 -179.61(11) . . . . ?
C12 P1 O1 C1 138.18(10) . . . . ?
C12 P1 C9 C10 -43.32(13) . . . . ?
C12 P1 C9 C11 -167.95(11) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C15 C20 C19 1.2(2) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C18 C19 N2 -178.29(16) . . . . ?
C17 C18 C19 C20 0.9(2) . . . . ?
C18 C19 C20 C15 -1.7(2) . . . . ?
C20 C15 C16 C17 0.1(2) . . . . ?
C21 N2 C19 C18 3.4(3) . . . . ?
C21 N2 C19 C20 -175.79(16) . . . . ?
C22 N2 C19 C18 -178.93(17) . . . . ?
C22 N2 C19 C20 1.9(3) . . . . ?
C23 P2 O2 C15 -162.16(11) . . . . ?
C23 P2 C26 C27 -37.46(13) . . . . ?
C23 P2 C26 C28 -164.79(11) . . . . ?
C26 P2 O2 C15 -54.81(12) . . . . ?
C26 P2 C23 C24 173.05(12) . . . . ?
C26 P2 C23 C25 -60.51(13) . . . . ?
