#------------------------------------------------------------------------------
#$Date: 2024-09-24 11:55:37 +0300 (Tue, 24 Sep 2024) $
#$Revision: 294865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713983.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_7713983
loop_
_publ_author_name
'SCHILTZ, pauline'
'Casaretto, Nicolas'
'Bourcier, Sophie'
'Gosmini, Corinne'
'Auffrant, Audrey'
_publ_section_title
;
 Phosphinoquinoline supported CoII, NiII, and FeII complexes: divergent
 behaviour upon reduction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02441E
_journal_year                    2023
_chemical_formula_moiety         'C15 H20 Br2 N Ni P'
_chemical_formula_sum            'C15 H20 Br2 N Ni P'
_chemical_formula_weight         463.82
_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             2021-08-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-07-26 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                108.104(3)
_cell_angle_beta                 98.410(3)
_cell_angle_gamma                91.115(3)
_cell_formula_units_Z            4
_cell_length_a                   10.6093(5)
_cell_length_b                   10.7482(5)
_cell_length_c                   15.4756(8)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      27.084
_cell_measurement_theta_min      2.208
_cell_volume                     1655.34(14)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            87583
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.451
_diffrn_reflns_theta_min         2.574
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.086
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1251 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.5892.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'brownish violet'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         8344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0341
_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)+(0.0155P)²+2.7813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6380
_reflns_number_total             8344
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02441e2.cif
_cod_data_source_block           psc482_0m
_cod_depositor_comments
;

2024-09-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H40 Br4 N2 Ni2 P2'
_cod_original_formula_weight         927.64
_cod_original_formula_moiety         '2(C15 H20 Br2 N Ni P)'
_cod_original_formula_units_Z            2
_cod_database_code               7713983
_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   0.751
_shelx_estimated_absorpt_t_min   0.263
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C16(H16), C19(H19)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C13(H13), C14(H14), C15(H15), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30)
1.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C)
;
_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 0.94761(3) 0.31238(3) 0.73776(2) 0.02385(8) Uani 1 1 d . . . . .
Br2 Br 0.74601(4) 0.05973(4) 0.60379(3) 0.03816(11) Uani 1 1 d . . . . .
Br3 Br 0.38954(3) 0.95243(3) 0.88443(2) 0.01783(8) Uani 1 1 d . . . . .
Br4 Br 0.41402(3) 0.68110(3) 0.94705(2) 0.02028(8) Uani 1 1 d . . . . .
Ni1 Ni 0.81556(4) 0.25534(4) 0.59091(3) 0.01777(10) Uani 1 1 d . . . . .
Ni2 Ni 0.55842(4) 0.81997(4) 0.91690(3) 0.01424(9) Uani 1 1 d . . . . .
P1 P 0.71287(8) 0.18497(9) 0.45227(6) 0.01804(18) Uani 1 1 d . . . . .
P2 P 0.69020(8) 0.67201(8) 0.91902(6) 0.01490(17) Uani 1 1 d . . . . .
N1 N 0.8430(2) 0.4233(3) 0.57178(19) 0.0167(6) Uani 1 1 d . . . . .
N2 N 0.6960(2) 0.9234(3) 0.89541(18) 0.0141(5) Uani 1 1 d . . . . .
C1 C 0.8899(3) 0.5318(3) 0.6389(2) 0.0220(7) Uani 1 1 d . . . . .
H1 H 0.912578 0.526450 0.699254 0.026 Uiso 1 1 calc R U . . .
C2 C 0.9081(3) 0.6536(3) 0.6259(3) 0.0244(8) Uani 1 1 d . . . . .
H2 H 0.939052 0.728816 0.677020 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8812(3) 0.6640(3) 0.5398(3) 0.0239(8) Uani 1 1 d . . . . .
H3 H 0.894888 0.745747 0.529868 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8328(3) 0.5513(3) 0.4655(2) 0.0190(7) Uani 1 1 d . . . . .
C5 C 0.8103(3) 0.4331(3) 0.4843(2) 0.0168(7) Uani 1 1 d . . . . .
C6 C 0.7530(3) 0.3206(3) 0.4124(2) 0.0172(7) Uani 1 1 d . . . . .
C7 C 0.5380(3) 0.1738(3) 0.4430(3) 0.0227(8) Uani 1 1 d . . . . .
H7 H 0.514582 0.094291 0.459353 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4699(4) 0.1535(4) 0.3457(3) 0.0335(10) Uani 1 1 d . . . . .
H8A H 0.377676 0.140337 0.343380 0.050 Uiso 1 1 calc R U . . .
H8B H 0.500299 0.076089 0.303180 0.050 Uiso 1 1 calc R U . . .
H8C H 0.487905 0.230904 0.327632 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4935(4) 0.2904(4) 0.5129(3) 0.0428(11) Uani 1 1 d . . . . .
H9A H 0.516922 0.371135 0.500476 0.064 Uiso 1 1 calc R U . . .
H9B H 0.534197 0.295106 0.574997 0.064 Uiso 1 1 calc R U . . .
H9C H 0.400506 0.280539 0.508437 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7535(3) 0.0379(3) 0.3646(2) 0.0230(8) Uani 1 1 d . . . . .
H10 H 0.721988 0.048676 0.303321 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6882(4) -0.0909(4) 0.3645(3) 0.0368(10) Uani 1 1 d . . . . .
H11A H 0.703798 -0.162448 0.310608 0.055 Uiso 1 1 calc R U . . .
H11B H 0.596025 -0.082209 0.361968 0.055 Uiso 1 1 calc R U . . .
H11C H 0.722978 -0.110322 0.420745 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8977(4) 0.0314(4) 0.3717(3) 0.0377(10) Uani 1 1 d . . . . .
H12A H 0.932924 0.021346 0.431146 0.057 Uiso 1 1 calc R U . . .
H12B H 0.935454 0.112356 0.366807 0.057 Uiso 1 1 calc R U . . .
H12C H 0.917435 -0.043803 0.321746 0.057 Uiso 1 1 calc R U . . .
C13 C 0.7289(3) 0.3250(3) 0.3238(2) 0.0216(7) Uani 1 1 d . . . . .
H13 H 0.693021 0.248929 0.275099 0.026 Uiso 1 1 calc R U . . .
C14 C 0.7567(3) 0.4408(4) 0.3045(3) 0.0234(8) Uani 1 1 d . . . . .
H14 H 0.740829 0.441625 0.242645 0.028 Uiso 1 1 calc R U . . .
C15 C 0.8061(3) 0.5522(3) 0.3732(3) 0.0238(8) Uani 1 1 d . . . . .
H15 H 0.822613 0.630372 0.359236 0.029 Uiso 1 1 calc R U . . .
C16 C 0.6663(3) 0.5234(3) 0.8174(2) 0.0204(7) Uani 1 1 d . . . . .
H16 H 0.751883 0.487588 0.810858 0.025 Uiso 1 1 calc R U . . .
C17 C 0.5769(4) 0.4125(3) 0.8215(3) 0.0283(8) Uani 1 1 d . . . . .
H17A H 0.489554 0.440588 0.820792 0.043 Uiso 1 1 calc R U . . .
H17B H 0.604649 0.391248 0.878158 0.043 Uiso 1 1 calc R U . . .
H17C H 0.579402 0.334780 0.768050 0.043 Uiso 1 1 calc R U . . .
C18 C 0.6227(3) 0.5641(4) 0.7328(2) 0.0262(8) Uani 1 1 d . . . . .
H18A H 0.626289 0.490059 0.677208 0.039 Uiso 1 1 calc R U . . .
H18B H 0.678794 0.638021 0.733520 0.039 Uiso 1 1 calc R U . . .
H18C H 0.534772 0.590424 0.733100 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7214(3) 0.6171(3) 1.0208(2) 0.0183(7) Uani 1 1 d . . . . .
H19 H 0.643710 0.562189 1.019852 0.022 Uiso 1 1 calc R U . . .
C20 C 0.7361(4) 0.7319(4) 1.1096(2) 0.0271(8) Uani 1 1 d . . . . .
H20A H 0.754590 0.699504 1.162411 0.041 Uiso 1 1 calc R U . . .
H20B H 0.656758 0.777137 1.112825 0.041 Uiso 1 1 calc R U . . .
H20C H 0.806487 0.793220 1.110845 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8340(3) 0.5303(3) 1.0210(3) 0.0232(8) Uani 1 1 d . . . . .
H21A H 0.914156 0.584035 1.032943 0.035 Uiso 1 1 calc R U . . .
H21B H 0.826799 0.462114 0.960935 0.035 Uiso 1 1 calc R U . . .
H21C H 0.833012 0.489068 1.069207 0.035 Uiso 1 1 calc R U . . .
C22 C 0.8346(3) 0.7520(3) 0.9045(2) 0.0171(7) Uani 1 1 d . . . . .
C23 C 0.8167(3) 0.8753(3) 0.8924(2) 0.0136(6) Uani 1 1 d . . . . .
C24 C 0.9192(3) 0.9463(3) 0.8763(2) 0.0190(7) Uani 1 1 d . . . . .
C25 C 0.8967(3) 1.0673(3) 0.8616(2) 0.0234(8) Uani 1 1 d . . . . .
H25 H 0.962803 1.115909 0.848225 0.028 Uiso 1 1 calc R U . . .
C26 C 0.7790(3) 1.1134(3) 0.8668(3) 0.0232(8) Uani 1 1 d . . . . .
H26 H 0.762690 1.195803 0.858411 0.028 Uiso 1 1 calc R U . . .
C27 C 0.6819(3) 1.0402(3) 0.8846(2) 0.0189(7) Uani 1 1 d . . . . .
H27 H 0.601040 1.075928 0.889111 0.023 Uiso 1 1 calc R U . . .
C28 C 1.0396(3) 0.8925(4) 0.8744(2) 0.0230(8) Uani 1 1 d . . . . .
H28 H 1.109954 0.940190 0.865171 0.028 Uiso 1 1 calc R U . . .
C29 C 1.0557(3) 0.7727(4) 0.8857(3) 0.0247(8) Uani 1 1 d . . . . .
H29 H 1.137138 0.737640 0.884536 0.030 Uiso 1 1 calc R U . . .
C30 C 0.9531(3) 0.7014(3) 0.8990(2) 0.0213(7) Uani 1 1 d . . . . .
H30 H 0.964792 0.616551 0.904438 0.026 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 0.0033 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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 '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
Br2 Ni1 Br1 91.60(2) . . ?
P1 Ni1 Br1 172.70(3) . . ?
P1 Ni1 Br2 85.86(3) . . ?
N1 Ni1 Br1 95.78(8) . . ?
N1 Ni1 Br2 169.84(8) . . ?
N1 Ni1 P1 87.62(8) . . ?
Br4 Ni2 Br3 90.557(18) . . ?
P2 Ni2 Br3 167.85(3) . . ?
P2 Ni2 Br4 85.39(3) . . ?
N2 Ni2 Br3 96.46(8) . . ?
N2 Ni2 Br4 172.98(8) . . ?
N2 Ni2 P2 87.77(8) . . ?
C6 P1 Ni1 99.65(11) . . ?
C6 P1 C7 106.36(15) . . ?
C6 P1 C10 104.68(16) . . ?
C7 P1 Ni1 114.96(12) . . ?
C7 P1 C10 106.32(16) . . ?
C10 P1 Ni1 122.97(12) . . ?
C16 P2 Ni2 116.01(11) . . ?
C19 P2 Ni2 119.54(11) . . ?
C19 P2 C16 106.90(16) . . ?
C22 P2 Ni2 100.51(11) . . ?
C22 P2 C16 102.13(16) . . ?
C22 P2 C19 110.07(15) . . ?
C1 N1 Ni1 123.5(2) . . ?
C1 N1 C5 117.3(3) . . ?
C5 N1 Ni1 119.2(2) . . ?
C23 N2 Ni2 119.5(2) . . ?
C27 N2 Ni2 123.3(2) . . ?
C27 N2 C23 117.2(3) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.9(3) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.3(3) . . ?
C3 C4 C15 122.7(3) . . ?
C5 C4 C15 118.9(3) . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 118.5(3) . . ?
C4 C5 C6 119.8(3) . . ?
C5 C6 P1 113.4(2) . . ?
C13 C6 P1 127.1(3) . . ?
C13 C6 C5 119.4(3) . . ?
P1 C7 H7 106.8 . . ?
C8 C7 P1 112.8(3) . . ?
C8 C7 H7 106.8 . . ?
C9 C7 P1 110.9(2) . . ?
C9 C7 H7 106.8 . . ?
C9 C7 C8 112.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10 106.6 . . ?
C11 C10 P1 114.2(3) . . ?
C11 C10 H10 106.6 . . ?
C12 C10 P1 110.7(3) . . ?
C12 C10 H10 106.6 . . ?
C12 C10 C11 111.7(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13 119.7 . . ?
C6 C13 C14 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C4 C15 H15 120.0 . . ?
C14 C15 C4 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
P2 C16 H16 107.0 . . ?
C17 C16 P2 116.2(2) . . ?
C17 C16 H16 107.0 . . ?
C18 C16 P2 108.2(2) . . ?
C18 C16 H16 107.0 . . ?
C18 C16 C17 111.1(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 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 . . ?
P2 C19 H19 106.5 . . ?
C20 C19 P2 111.6(2) . . ?
C20 C19 H19 106.5 . . ?
C20 C19 C21 110.9(3) . . ?
C21 C19 P2 114.2(2) . . ?
C21 C19 H19 106.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P2 113.8(2) . . ?
C30 C22 P2 127.1(3) . . ?
C30 C22 C23 119.0(3) . . ?
N2 C23 C22 118.4(3) . . ?
N2 C23 C24 121.6(3) . . ?
C22 C23 C24 120.1(3) . . ?
C23 C24 C28 118.9(3) . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 C28 122.7(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
N2 C27 C26 123.7(3) . . ?
N2 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
C24 C28 H28 119.7 . . ?
C29 C28 C24 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C22 C30 C29 121.1(3) . . ?
C22 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
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 2.3818(6) . ?
Br2 Ni1 2.2908(6) . ?
Br3 Ni2 2.4022(5) . ?
Br4 Ni2 2.3120(5) . ?
Ni1 P1 2.1535(10) . ?
Ni1 N1 1.941(3) . ?
Ni2 P2 2.1424(9) . ?
Ni2 N2 1.945(3) . ?
P1 C6 1.816(3) . ?
P1 C7 1.839(3) . ?
P1 C10 1.841(4) . ?
P2 C16 1.842(3) . ?
P2 C19 1.837(3) . ?
P2 C22 1.818(3) . ?
N1 C1 1.327(4) . ?
N1 C5 1.384(4) . ?
N2 C23 1.392(4) . ?
N2 C27 1.325(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.399(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(5) . ?
C4 C5 1.413(5) . ?
C4 C15 1.418(5) . ?
C5 C6 1.416(4) . ?
C6 C13 1.374(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.520(5) . ?
C7 C9 1.515(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.536(5) . ?
C10 C12 1.522(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.402(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.364(5) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.531(5) . ?
C16 C18 1.518(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.520(5) . ?
C19 C21 1.530(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.408(4) . ?
C22 C30 1.382(4) . ?
C23 C24 1.411(4) . ?
C24 C25 1.408(5) . ?
C24 C28 1.413(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.357(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.362(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(5) . ?
C30 H30 0.9500 . ?
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 C6 C5 -12.3(2) . . . . ?
Ni1 P1 C6 C13 170.5(3) . . . . ?
Ni1 P1 C7 C8 167.2(2) . . . . ?
Ni1 P1 C7 C9 40.1(3) . . . . ?
Ni1 P1 C10 C11 87.4(3) . . . . ?
Ni1 P1 C10 C12 -39.6(3) . . . . ?
Ni1 N1 C1 C2 -179.0(3) . . . . ?
Ni1 N1 C5 C4 -177.4(2) . . . . ?
Ni1 N1 C5 C6 2.5(4) . . . . ?
Ni2 P2 C16 C17 -89.5(3) . . . . ?
Ni2 P2 C16 C18 36.3(3) . . . . ?
Ni2 P2 C19 C20 -42.8(3) . . . . ?
Ni2 P2 C19 C21 -169.5(2) . . . . ?
Ni2 P2 C22 C23 -2.9(3) . . . . ?
Ni2 P2 C22 C30 -178.8(3) . . . . ?
Ni2 N2 C23 C22 0.4(4) . . . . ?
Ni2 N2 C23 C24 179.5(2) . . . . ?
Ni2 N2 C27 C26 -178.3(3) . . . . ?
P1 C6 C13 C14 174.9(3) . . . . ?
P2 C22 C23 N2 1.9(4) . . . . ?
P2 C22 C23 C24 -177.3(2) . . . . ?
P2 C22 C30 C29 178.5(3) . . . . ?
N1 C1 C2 C3 -2.4(5) . . . . ?
N1 C5 C6 P1 7.7(4) . . . . ?
N1 C5 C6 C13 -175.0(3) . . . . ?
N2 C23 C24 C25 -1.1(5) . . . . ?
N2 C23 C24 C28 179.7(3) . . . . ?
C1 N1 C5 C4 3.7(5) . . . . ?
C1 N1 C5 C6 -176.4(3) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
C2 C3 C4 C5 2.0(5) . . . . ?
C2 C3 C4 C15 -177.9(3) . . . . ?
C3 C4 C5 N1 -4.7(5) . . . . ?
C3 C4 C5 C6 175.4(3) . . . . ?
C3 C4 C15 C14 -178.5(3) . . . . ?
C4 C5 C6 P1 -172.5(2) . . . . ?
C4 C5 C6 C13 4.9(5) . . . . ?
C5 N1 C1 C2 -0.1(5) . . . . ?
C5 C4 C15 C14 1.5(5) . . . . ?
C5 C6 C13 C14 -2.0(5) . . . . ?
C6 P1 C7 C8 58.0(3) . . . . ?
C6 P1 C7 C9 -69.1(3) . . . . ?
C6 P1 C10 C11 -160.5(3) . . . . ?
C6 P1 C10 C12 72.5(3) . . . . ?
C6 C13 C14 C15 -1.2(5) . . . . ?
C7 P1 C6 C5 107.4(3) . . . . ?
C7 P1 C6 C13 -69.7(3) . . . . ?
C7 P1 C10 C11 -48.1(3) . . . . ?
C7 P1 C10 C12 -175.2(3) . . . . ?
C10 P1 C6 C5 -140.3(2) . . . . ?
C10 P1 C6 C13 42.6(3) . . . . ?
C10 P1 C7 C8 -53.2(3) . . . . ?
C10 P1 C7 C9 179.7(3) . . . . ?
C13 C14 C15 C4 1.4(5) . . . . ?
C15 C4 C5 N1 175.2(3) . . . . ?
C15 C4 C5 C6 -4.6(5) . . . . ?
C16 P2 C19 C20 -177.1(2) . . . . ?
C16 P2 C19 C21 56.1(3) . . . . ?
C16 P2 C22 C23 116.9(3) . . . . ?
C16 P2 C22 C30 -59.1(3) . . . . ?
C19 P2 C16 C17 46.7(3) . . . . ?
C19 P2 C16 C18 172.5(2) . . . . ?
C19 P2 C22 C23 -129.9(2) . . . . ?
C19 P2 C22 C30 54.2(4) . . . . ?
C22 P2 C16 C17 162.3(3) . . . . ?
C22 P2 C16 C18 -71.9(3) . . . . ?
C22 P2 C19 C20 72.7(3) . . . . ?
C22 P2 C19 C21 -54.1(3) . . . . ?
C22 C23 C24 C25 178.0(3) . . . . ?
C22 C23 C24 C28 -1.1(5) . . . . ?
C23 N2 C27 C26 2.7(5) . . . . ?
C23 C22 C30 C29 2.8(5) . . . . ?
C23 C24 C25 C26 2.5(5) . . . . ?
C23 C24 C28 C29 1.5(5) . . . . ?
C24 C25 C26 C27 -1.4(5) . . . . ?
C24 C28 C29 C30 0.2(6) . . . . ?
C25 C24 C28 C29 -177.6(3) . . . . ?
C25 C26 C27 N2 -1.3(6) . . . . ?
C27 N2 C23 C22 179.5(3) . . . . ?
C27 N2 C23 C24 -1.4(4) . . . . ?
C28 C24 C25 C26 -178.4(3) . . . . ?
C28 C29 C30 C22 -2.4(6) . . . . ?
C30 C22 C23 N2 178.2(3) . . . . ?
C30 C22 C23 C24 -1.0(5) . . . . ?
