#------------------------------------------------------------------------------
#$Date: 2016-11-08 22:00:49 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/95/7039564.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_7039564
loop_
_publ_author_name
'Zhou, Wen'
'Watson, Michael B.'
'Zheng, Shuai'
'Rath, Nigam P.'
'Mirica, Liviu M.'
_publ_section_title
;
 Ligand effects on the properties of Ni(iii) complexes:
 aerobically-induced aromatic cyanation at room temperature.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15886
_journal_page_last               15893
_journal_paper_doi               10.1039/c6dt02185a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C26 H37 Br N4 Ni O, F6 P'
_chemical_formula_sum            'C26 H37 Br F6 N4 Ni O P'
_chemical_formula_weight         705.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-07 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                106.335(13)
_cell_angle_beta                 95.317(18)
_cell_angle_gamma                95.342(14)
_cell_formula_units_Z            2
_cell_length_a                   10.747(3)
_cell_length_b                   11.639(3)
_cell_length_c                   12.569(4)
_cell_measurement_reflns_used    5879
_cell_measurement_temperature    111(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.40
_cell_volume                     1490.5(8)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      111(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.968
_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  0.0498
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21266
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.796
_diffrn_reflns_theta_min         1.702
_exptl_absorpt_coefficient_mu    2.110
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0422
_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)+(0.0579P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5587
_reflns_number_total             7532
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02185a2.cif
_cod_data_source_block           l2016
_cod_depositor_comments
'Adding full bibliography for 7039563--7039565.cif.'
_cod_database_code               7039564
_shelx_shelxl_version_number     2014/7
_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_min   0.611
_shelx_estimated_absorpt_t_max   0.793
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
Br1 Br 0.76519(3) 0.41714(2) 0.99227(2) 0.02215(9) Uani 1 1 d . .
Ni1 Ni 0.73311(3) 0.30639(3) 0.79759(3) 0.01596(10) Uani 1 1 d . .
O1 O 0.33557(18) -0.03361(17) 0.89507(17) 0.0229(4) Uani 1 1 d . .
N1 N 0.6917(2) 0.2104(2) 0.64059(19) 0.0170(5) Uani 1 1 d . .
N2 N 0.8557(2) 0.1530(2) 0.78872(19) 0.0169(5) Uani 1 1 d . .
N3 N 0.5458(2) 0.3779(2) 0.75167(19) 0.0178(5) Uani 1 1 d . .
N4 N 0.8644(2) 0.4176(2) 0.75981(19) 0.0197(5) Uani 1 1 d . .
C1 C 0.6128(2) 0.1978(2) 0.8332(2) 0.0163(5) Uani 1 1 d . .
C2 C 0.4957(3) 0.2358(2) 0.8542(2) 0.0168(5) Uani 1 1 d . .
C3 C 0.4051(3) 0.1550(2) 0.8762(2) 0.0179(6) Uani 1 1 d . .
H3 H 0.3247 0.1778 0.8921 0.022 Uiso 1 1 calc R U
C4 C 0.4333(3) 0.0400(2) 0.8748(2) 0.0176(5) Uani 1 1 d . .
C5 C 0.5491(2) 0.0028(2) 0.8500(2) 0.0176(6) Uani 1 1 d . .
H5 H 0.5660 -0.0762 0.8487 0.021 Uiso 1 1 calc R U
C6 C 0.6411(2) 0.0837(2) 0.8269(2) 0.0171(5) Uani 1 1 d . .
C7 C 0.7622(2) 0.0456(2) 0.7862(2) 0.0192(6) Uani 1 1 d . .
H7A H 0.7441 -0.0086 0.7088 0.023 Uiso 1 1 calc R U
H7B H 0.8002 -0.0001 0.8336 0.023 Uiso 1 1 calc R U
C8 C 0.8897(3) 0.1365(3) 0.6733(2) 0.0187(6) Uani 1 1 d . .
H8A H 0.9232 0.0584 0.6468 0.022 Uiso 1 1 calc R U
H8B H 0.9561 0.2016 0.6739 0.022 Uiso 1 1 calc R U
C9 C 0.7751(3) 0.1390(2) 0.5950(2) 0.0185(6) Uani 1 1 d . .
C10 C 0.7538(3) 0.0708(3) 0.4837(2) 0.0244(6) Uani 1 1 d . .
H10 H 0.8131 0.0199 0.4515 0.029 Uiso 1 1 calc R U
C11 C 0.6431(3) 0.0788(3) 0.4199(3) 0.0295(7) Uani 1 1 d . .
H11 H 0.6268 0.0340 0.3431 0.035 Uiso 1 1 calc R U
C12 C 0.5572(3) 0.1521(3) 0.4690(2) 0.0247(6) Uani 1 1 d . .
H12 H 0.4815 0.1577 0.4263 0.030 Uiso 1 1 calc R U
C13 C 0.5828(3) 0.2172(2) 0.5809(2) 0.0190(6) Uani 1 1 d . .
C14 C 0.4890(3) 0.2875(2) 0.6441(2) 0.0190(6) Uani 1 1 d . .
H14A H 0.4461 0.3301 0.5962 0.023 Uiso 1 1 calc R U
H14B H 0.4244 0.2304 0.6601 0.023 Uiso 1 1 calc R U
C15 C 0.4735(3) 0.3581(2) 0.8429(2) 0.0193(6) Uani 1 1 d . .
H15A H 0.3826 0.3606 0.8236 0.023 Uiso 1 1 calc R U
H15B H 0.5034 0.4217 0.9141 0.023 Uiso 1 1 calc R U
C16 C 0.9748(3) 0.1628(3) 0.8709(2) 0.0190(6) Uani 1 1 d . .
C17 C 1.0510(3) 0.0574(3) 0.8285(3) 0.0252(6) Uani 1 1 d . .
H17A H 0.9945 -0.0188 0.8055 0.038 Uiso 1 1 calc R U
H17B H 1.1155 0.0559 0.8884 0.038 Uiso 1 1 calc R U
H17C H 1.0916 0.0677 0.7645 0.038 Uiso 1 1 calc R U
C18 C 0.9359(3) 0.1622(3) 0.9852(2) 0.0261(7) Uani 1 1 d . .
H18A H 0.8789 0.2231 1.0083 0.039 Uiso 1 1 calc R U
H18B H 1.0110 0.1807 1.0405 0.039 Uiso 1 1 calc R U
H18C H 0.8929 0.0824 0.9799 0.039 Uiso 1 1 calc R U
C19 C 1.0560(3) 0.2824(3) 0.8861(3) 0.0237(6) Uani 1 1 d . .
H19A H 1.0846 0.2840 0.8147 0.036 Uiso 1 1 calc R U
H19B H 1.1292 0.2908 0.9416 0.036 Uiso 1 1 calc R U
H19C H 1.0064 0.3492 0.9119 0.036 Uiso 1 1 calc R U
C20 C 0.5469(3) 0.5062(3) 0.7413(2) 0.0212(6) Uani 1 1 d . .
C21 C 0.6217(3) 0.5975(3) 0.8447(3) 0.0282(7) Uani 1 1 d . .
H21A H 0.5819 0.5942 0.9111 0.042 Uiso 1 1 calc R U
H21B H 0.6229 0.6788 0.8364 0.042 Uiso 1 1 calc R U
H21C H 0.7081 0.5781 0.8530 0.042 Uiso 1 1 calc R U
C22 C 0.4118(3) 0.5397(3) 0.7269(3) 0.0288(7) Uani 1 1 d . .
H22A H 0.3593 0.4741 0.6691 0.043 Uiso 1 1 calc R U
H22B H 0.4141 0.6140 0.7046 0.043 Uiso 1 1 calc R U
H22C H 0.3763 0.5521 0.7977 0.043 Uiso 1 1 calc R U
C23 C 0.6118(3) 0.5131(3) 0.6396(3) 0.0265(7) Uani 1 1 d . .
H23A H 0.6934 0.4825 0.6440 0.040 Uiso 1 1 calc R U
H23B H 0.6246 0.5971 0.6383 0.040 Uiso 1 1 calc R U
H23C H 0.5589 0.4640 0.5712 0.040 Uiso 1 1 calc R U
C24 C 0.3477(3) -0.1598(3) 0.8677(3) 0.0266(7) Uani 1 1 d . .
H24A H 0.3681 -0.1882 0.7910 0.040 Uiso 1 1 calc R U
H24B H 0.2682 -0.2045 0.8741 0.040 Uiso 1 1 calc R U
H24C H 0.4151 -0.1731 0.9193 0.040 Uiso 1 1 calc R U
C25 C 0.9447(3) 0.4776(3) 0.7416(2) 0.0198(6) Uani 1 1 d . .
C26 C 1.0484(3) 0.5546(3) 0.7197(3) 0.0269(7) Uani 1 1 d . .
H26A H 1.0656 0.5219 0.6425 0.040 Uiso 1 1 calc R U
H26B H 1.1238 0.5572 0.7710 0.040 Uiso 1 1 calc R U
H26C H 1.0253 0.6363 0.7310 0.040 Uiso 1 1 calc R U
P1 P 0.87925(8) 0.74218(7) 0.51963(7) 0.02595(18) Uani 1 1 d . .
F1 F 0.83835(18) 0.71420(18) 0.38750(15) 0.0376(5) Uani 1 1 d . .
F2 F 1.00912(18) 0.68894(17) 0.49482(17) 0.0384(5) Uani 1 1 d . .
F3 F 0.9194(2) 0.77172(19) 0.65172(16) 0.0436(5) Uani 1 1 d . .
F4 F 0.74946(17) 0.7969(2) 0.54401(17) 0.0430(5) Uani 1 1 d . .
F5 F 0.94473(18) 0.87292(16) 0.52351(17) 0.0364(5) Uani 1 1 d . .
F6 F 0.8148(2) 0.61124(18) 0.51376(18) 0.0509(6) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 Ni1 N1 87.85(11)
C1 Ni1 N4 178.18(10)
N1 Ni1 N4 91.89(10)
C1 Ni1 N2 82.61(10)
N1 Ni1 N2 78.47(9)
N4 Ni1 N2 95.58(9)
C1 Ni1 N3 78.79(10)
N1 Ni1 N3 79.69(9)
N4 Ni1 N3 102.93(9)
N2 Ni1 N3 151.70(8)
C1 Ni1 Br1 87.45(8)
N1 Ni1 Br1 174.82(7)
N4 Ni1 Br1 92.87(7)
N2 Ni1 Br1 103.06(6)
N3 Ni1 Br1 97.26(6)
C4 O1 C24 116.6(2)
C9 N1 C13 121.5(2)
C9 N1 Ni1 117.64(18)
C13 N1 Ni1 120.83(19)
C8 N2 C7 108.0(2)
C8 N2 C16 110.2(2)
C7 N2 C16 111.0(2)
C8 N2 Ni1 98.64(15)
C7 N2 Ni1 103.81(15)
C16 N2 Ni1 123.81(16)
C14 N3 C15 108.3(2)
C14 N3 C20 110.2(2)
C15 N3 C20 112.9(2)
C14 N3 Ni1 104.01(15)
C15 N3 Ni1 99.76(15)
C20 N3 Ni1 120.63(16)
C25 N4 Ni1 175.6(2)
C6 C1 C2 123.9(2)
C6 C1 Ni1 118.5(2)
C2 C1 Ni1 117.30(19)
C3 C2 C1 117.7(2)
C3 C2 C15 124.7(2)
C1 C2 C15 117.4(2)
C2 C3 C4 119.5(3)
C2 C3 H3 120.3
C4 C3 H3 120.3
O1 C4 C5 123.7(2)
O1 C4 C3 114.5(2)
C5 C4 C3 121.8(2)
C4 C5 C6 119.2(2)
C4 C5 H5 120.4
C6 C5 H5 120.4
C1 C6 C5 117.8(2)
C1 C6 C7 119.7(2)
C5 C6 C7 122.2(2)
C6 C7 N2 112.0(2)
C6 C7 H7A 109.2
N2 C7 H7A 109.2
C6 C7 H7B 109.2
N2 C7 H7B 109.2
H7A C7 H7B 107.9
N2 C8 C9 110.1(2)
N2 C8 H8A 109.6
C9 C8 H8A 109.6
N2 C8 H8B 109.6
C9 C8 H8B 109.6
H8A C8 H8B 108.1
N1 C9 C10 120.9(3)
N1 C9 C8 115.6(2)
C10 C9 C8 123.5(2)
C9 C10 C11 118.4(3)
C9 C10 H10 120.8
C11 C10 H10 120.8
C12 C11 C10 119.8(3)
C12 C11 H11 120.1
C10 C11 H11 120.1
C11 C12 C13 119.3(3)
C11 C12 H12 120.3
C13 C12 H12 120.3
N1 C13 C12 120.0(3)
N1 C13 C14 116.8(2)
C12 C13 C14 122.8(2)
N3 C14 C13 113.8(2)
N3 C14 H14A 108.8
C13 C14 H14A 108.8
N3 C14 H14B 108.8
C13 C14 H14B 108.8
H14A C14 H14B 107.7
N3 C15 C2 107.0(2)
N3 C15 H15A 110.3
C2 C15 H15A 110.3
N3 C15 H15B 110.3
C2 C15 H15B 110.3
H15A C15 H15B 108.6
C19 C16 C18 107.8(2)
C19 C16 C17 109.9(2)
C18 C16 C17 109.3(2)
C19 C16 N2 109.4(2)
C18 C16 N2 109.2(2)
C17 C16 N2 111.1(2)
C16 C17 H17A 109.5
C16 C17 H17B 109.5
H17A C17 H17B 109.5
C16 C17 H17C 109.5
H17A C17 H17C 109.5
H17B C17 H17C 109.5
C16 C18 H18A 109.5
C16 C18 H18B 109.5
H18A C18 H18B 109.5
C16 C18 H18C 109.5
H18A C18 H18C 109.5
H18B C18 H18C 109.5
C16 C19 H19A 109.5
C16 C19 H19B 109.5
H19A C19 H19B 109.5
C16 C19 H19C 109.5
H19A C19 H19C 109.5
H19B C19 H19C 109.5
C21 C20 C23 108.1(2)
C21 C20 N3 110.3(2)
C23 C20 N3 108.5(2)
C21 C20 C22 109.1(2)
C23 C20 C22 109.3(2)
N3 C20 C22 111.3(2)
C20 C21 H21A 109.5
C20 C21 H21B 109.5
H21A C21 H21B 109.5
C20 C21 H21C 109.5
H21A C21 H21C 109.5
H21B C21 H21C 109.5
C20 C22 H22A 109.5
C20 C22 H22B 109.5
H22A C22 H22B 109.5
C20 C22 H22C 109.5
H22A C22 H22C 109.5
H22B C22 H22C 109.5
C20 C23 H23A 109.5
C20 C23 H23B 109.5
H23A C23 H23B 109.5
C20 C23 H23C 109.5
H23A C23 H23C 109.5
H23B C23 H23C 109.5
O1 C24 H24A 109.5
O1 C24 H24B 109.5
H24A C24 H24B 109.5
O1 C24 H24C 109.5
H24A C24 H24C 109.5
H24B C24 H24C 109.5
N4 C25 C26 179.2(3)
C25 C26 H26A 109.5
C25 C26 H26B 109.5
H26A C26 H26B 109.5
C25 C26 H26C 109.5
H26A C26 H26C 109.5
H26B C26 H26C 109.5
F6 P1 F2 89.98(12)
F6 P1 F5 179.06(12)
F2 P1 F5 89.49(10)
F6 P1 F4 90.62(12)
F2 P1 F4 179.36(12)
F5 P1 F4 89.91(11)
F6 P1 F3 90.76(12)
F2 P1 F3 90.68(11)
F5 P1 F3 90.02(11)
F4 P1 F3 89.56(11)
F6 P1 F1 89.73(12)
F2 P1 F1 89.84(11)
F5 P1 F1 89.49(11)
F4 P1 F1 89.91(11)
F3 P1 F1 179.28(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br1 Ni1 2.3987(8)
Ni1 C1 1.895(3)
Ni1 N1 1.961(2)
Ni1 N4 2.006(2)
Ni1 N2 2.300(2)
Ni1 N3 2.333(2)
O1 C4 1.381(3)
O1 C24 1.433(3)
N1 C9 1.338(3)
N1 C13 1.351(3)
N2 C8 1.493(3)
N2 C7 1.520(3)
N2 C16 1.542(3)
N3 C14 1.495(4)
N3 C15 1.501(3)
N3 C20 1.534(3)
N4 C25 1.140(3)
C1 C6 1.372(4)
C1 C2 1.397(4)
C2 C3 1.391(4)
C2 C15 1.508(4)
C3 C4 1.395(4)
C3 H3 0.9500
C4 C5 1.388(4)
C5 C6 1.408(4)
C5 H5 0.9500
C6 C7 1.502(4)
C7 H7A 0.9900
C7 H7B 0.9900
C8 C9 1.511(4)
C8 H8A 0.9900
C8 H8B 0.9900
C9 C10 1.387(4)
C10 C11 1.398(4)
C10 H10 0.9500
C11 C12 1.384(4)
C11 H11 0.9500
C12 C13 1.385(4)
C12 H12 0.9500
C13 C14 1.502(4)
C14 H14A 0.9900
C14 H14B 0.9900
C15 H15A 0.9900
C15 H15B 0.9900
C16 C19 1.526(4)
C16 C18 1.535(4)
C16 C17 1.537(4)
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 H19A 0.9800
C19 H19B 0.9800
C19 H19C 0.9800
C20 C21 1.528(4)
C20 C23 1.530(4)
C20 C22 1.546(4)
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 H23A 0.9800
C23 H23B 0.9800
C23 H23C 0.9800
C24 H24A 0.9800
C24 H24B 0.9800
C24 H24C 0.9800
C25 C26 1.459(4)
C26 H26A 0.9800
C26 H26B 0.9800
C26 H26C 0.9800
P1 F6 1.593(2)
P1 F2 1.601(2)
P1 F5 1.602(2)
P1 F4 1.606(2)
P1 F3 1.606(2)
P1 F1 1.610(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8A F5 0.99 2.32 3.256(3) 156.8 1_545
C15 H15B Br1 0.99 2.90 3.407(3) 112.4 .
C18 H18A Br1 0.98 2.71 3.615(3) 153.5 .
C23 H23A N4 0.98 2.54 3.411(4) 148.2 .
C26 H26C F3 0.98 2.40 3.269(4) 146.8 .
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
N1 Ni1 C1 C6 72.2(2)
N2 Ni1 C1 C6 -6.5(2)
N3 Ni1 C1 C6 152.1(2)
Br1 Ni1 C1 C6 -110.0(2)
N1 Ni1 C1 C2 -102.0(2)
N2 Ni1 C1 C2 179.3(2)
N3 Ni1 C1 C2 -22.1(2)
Br1 Ni1 C1 C2 75.8(2)
C6 C1 C2 C3 3.7(4)
Ni1 C1 C2 C3 177.58(19)
C6 C1 C2 C15 -171.8(3)
Ni1 C1 C2 C15 2.0(3)
C1 C2 C3 C4 -1.0(4)
C15 C2 C3 C4 174.2(3)
C24 O1 C4 C5 -12.3(4)
C24 O1 C4 C3 165.0(2)
C2 C3 C4 O1 -178.5(2)
C2 C3 C4 C5 -1.1(4)
O1 C4 C5 C6 177.8(2)
C3 C4 C5 C6 0.7(4)
C2 C1 C6 C5 -4.1(4)
Ni1 C1 C6 C5 -177.9(2)
C2 C1 C6 C7 170.3(3)
Ni1 C1 C6 C7 -3.4(3)
C4 C5 C6 C1 1.8(4)
C4 C5 C6 C7 -172.5(3)
C1 C6 C7 N2 16.7(4)
C5 C6 C7 N2 -169.0(2)
C8 N2 C7 C6 -122.6(2)
C16 N2 C7 C6 116.5(2)
Ni1 N2 C7 C6 -18.6(2)
C7 N2 C8 C9 64.1(3)
C16 N2 C8 C9 -174.5(2)
Ni1 N2 C8 C9 -43.5(2)
C13 N1 C9 C10 1.2(4)
Ni1 N1 C9 C10 -178.3(2)
C13 N1 C9 C8 -177.3(2)
Ni1 N1 C9 C8 3.1(3)
N2 C8 C9 N1 32.4(3)
N2 C8 C9 C10 -146.1(3)
N1 C9 C10 C11 0.3(4)
C8 C9 C10 C11 178.7(3)
C9 C10 C11 C12 -1.0(5)
C10 C11 C12 C13 0.3(5)
C9 N1 C13 C12 -1.9(4)
Ni1 N1 C13 C12 177.6(2)
C9 N1 C13 C14 172.4(2)
Ni1 N1 C13 C14 -8.1(3)
C11 C12 C13 N1 1.1(4)
C11 C12 C13 C14 -172.8(3)
C15 N3 C14 C13 -128.2(2)
C20 N3 C14 C13 107.9(2)
Ni1 N3 C14 C13 -22.7(3)
N1 C13 C14 N3 22.5(3)
C12 C13 C14 N3 -163.4(3)
C14 N3 C15 C2 65.5(3)
C20 N3 C15 C2 -172.2(2)
Ni1 N3 C15 C2 -42.9(2)
C3 C2 C15 N3 -142.3(3)
C1 C2 C15 N3 32.9(3)
C8 N2 C16 C19 69.9(3)
C7 N2 C16 C19 -170.5(2)
Ni1 N2 C16 C19 -46.1(3)
C8 N2 C16 C18 -172.3(2)
C7 N2 C16 C18 -52.7(3)
Ni1 N2 C16 C18 71.7(3)
C8 N2 C16 C17 -51.6(3)
C7 N2 C16 C17 68.0(3)
Ni1 N2 C16 C17 -167.66(17)
C14 N3 C20 C21 -171.8(2)
C15 N3 C20 C21 67.0(3)
Ni1 N3 C20 C21 -50.6(3)
C14 N3 C20 C23 -53.5(3)
C15 N3 C20 C23 -174.7(2)
Ni1 N3 C20 C23 67.7(3)
C14 N3 C20 C22 66.8(3)
C15 N3 C20 C22 -54.4(3)
Ni1 N3 C20 C22 -172.00(18)
