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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/96/4119662.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_4119662
loop_
_publ_author_name
'Jun Nakazawa'
'Shota Terada'
'Masaki Yamada'
'Shiro Hikichi'
_publ_contact_author_address
;
  Departmet of Material & Life Chemistry, Faculty of Engineering,
 Kanagawa University
  3-27-1 Rokkakubashi, Kanagawa-ku, Yokohama-city, 222-8686, JAPAN
;
_publ_contact_author_email       jnaka@kanagawa-u.ac.jp
_publ_contact_author_fax         +81-45-413-9770
_publ_contact_author_name        'Jun Nakazawa'
_publ_contact_author_phone       +81-45-481-5661(ext.3889)
_publ_section_title
;
 Structural Characterization and Oxidation Reactivity of a Nickel(II)
 Acylperoxo Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6010
_journal_page_last               6013
_journal_paper_doi               10.1021/ja4020277
_journal_volume                  135
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H17 B Cl F9 N6 Ni O2, C3.5 H4'
_chemical_formula_sum            'C25.5 H21 B Cl F9 N6 Ni O2'
_chemical_formula_weight         719.45
_chemical_name_common            '[Ni(TP CF3Me)mCBA] 0.5Toluene'
_chemical_name_systematic
;
[(3-Chlorobenzoato){Hydrotris(5-methyl-3-(trifluoro)methyl-
pyrazoryl)borato}nickel(II)] 0.5 toluene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.212(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.350(3)
_cell_length_b                   8.5172(17)
_cell_length_c                   26.064(5)
_cell_measurement_reflns_used    8396
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4839
_cell_measurement_theta_min      1.6665
_cell_volume                     2955.6(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction
'CrystalClear (Rigaku Inc., 2007), SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.8163
              2theta: -20.1904
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.8163
              2theta: -20.1904

;
_diffrn_measurement_device
;
Saturn70 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_method       ω
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0631
_diffrn_orient_matrix_UB_12      -0.0265
_diffrn_orient_matrix_UB_13      -0.0310
_diffrn_orient_matrix_UB_21      0.0632
_diffrn_orient_matrix_UB_22      -0.0512
_diffrn_orient_matrix_UB_23      -0.0847
_diffrn_orient_matrix_UB_31      0.0005
_diffrn_orient_matrix_UB_32      -0.0328
_diffrn_orient_matrix_UB_33      0.0202
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.1571
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7160
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.6665
_diffrn_source_current           60.0000
_diffrn_source_power             3.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.9032
_exptl_absorpt_correction_T_min  0.8471
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;numerical (Based on real shape of the crystal) absorption
correction was parformed on CrystalClear (Rigaku Inc., 2007)
with FS_ABSCOR method.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       Block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6712
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+3.6509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                5777
_reflns_number_total             6712
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja4020277_si_002_3.cif
_cod_data_source_block           02
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C25.50 H21 B Cl F9 N6 Ni O2'
_cod_database_code               4119662
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.49494(3) 0.03494(5) 0.192431(17) 0.01438(15) Uani 1 1 d .
Cl1 Cl 0.28094(10) -0.41191(17) -0.02751(5) 0.0469(3) Uani 1 1 d .
F4 F 0.21963(18) 0.3964(3) 0.15820(9) 0.0279(5) Uani 1 1 d .
F2 F 0.49937(19) -0.5498(3) 0.21039(10) 0.0299(6) Uani 1 1 d .
F6 F 0.35186(17) 0.2839(3) 0.13310(9) 0.0247(5) Uani 1 1 d .
F9 F 0.77309(18) 0.3865(3) 0.17035(10) 0.0300(6) Uani 1 1 d .
F7 F 0.63309(17) 0.2834(3) 0.13999(9) 0.0261(5) Uani 1 1 d .
O1 O 0.4074(2) -0.0560(3) 0.13166(10) 0.0216(6) Uani 1 1 d .
F3 F 0.5617(2) -0.3643(3) 0.16645(10) 0.0342(6) Uani 1 1 d .
F1 F 0.4023(2) -0.3821(3) 0.17059(11) 0.0365(6) Uani 1 1 d .
F8 F 0.76476(17) 0.1394(3) 0.15406(10) 0.0279(5) Uani 1 1 d .
F5 F 0.21956(17) 0.1475(3) 0.14410(10) 0.0275(5) Uani 1 1 d .
N2 N 0.5009(2) -0.0976(4) 0.29540(12) 0.0159(6) Uani 1 1 d .
O2 O 0.5708(2) -0.0411(3) 0.13156(10) 0.0219(6) Uani 1 1 d .
N3 N 0.3926(2) 0.1526(3) 0.23054(11) 0.0144(6) Uani 1 1 d .
N1 N 0.4967(2) -0.1428(4) 0.24477(11) 0.0151(6) Uani 1 1 d .
N5 N 0.6046(2) 0.1503(4) 0.23501(12) 0.0168(6) Uani 1 1 d .
N6 N 0.5962(2) 0.1564(4) 0.28679(12) 0.0166(6) Uani 1 1 d .
C14 C 0.6727(3) 0.2418(4) 0.30988(15) 0.0196(7) Uani 1 1 d .
C6 C 0.2762(3) 0.2669(4) 0.16338(15) 0.0189(7) Uani 1 1 d .
N4 N 0.4079(2) 0.1590(4) 0.28289(11) 0.0156(6) Uani 1 1 d .
C17 C 0.4824(3) -0.1645(5) 0.05899(15) 0.0215(8) Uani 1 1 d .
C11 C 0.7140(3) 0.2598(4) 0.17262(15) 0.0189(7) Uani 1 1 d .
C4 C 0.5041(3) -0.2251(5) 0.32672(15) 0.0196(7) Uani 1 1 d .
C8 C 0.2740(3) 0.3055(4) 0.26188(15) 0.0191(7) Uani 1 1 d .
H8 H 0.2172 0.3721 0.2635 0.023 Uiso 1 1 calc R
C20 C 0.4740(4) -0.3272(6) -0.03377(16) 0.0331(10) Uani 1 1 d .
H20 H 0.4711 -0.3854 -0.0649 0.040 Uiso 1 1 calc R
C3 C 0.5007(3) -0.3561(5) 0.29580(16) 0.0234(8) Uani 1 1 d .
H3 H 0.5011 -0.4626 0.3066 0.028 Uiso 1 1 calc R
C1 C 0.4904(3) -0.3975(5) 0.19789(16) 0.0229(8) Uani 1 1 d .
C7 C 0.3121(3) 0.2421(4) 0.21808(14) 0.0161(7) Uani 1 1 d .
C18 C 0.3942(3) -0.2380(5) 0.04089(15) 0.0249(8) Uani 1 1 d .
H18 H 0.3364 -0.2343 0.0600 0.030 Uiso 1 1 calc R
C9 C 0.3367(3) 0.2505(4) 0.30255(14) 0.0172(7) Uani 1 1 d .
C2 C 0.4964(2) -0.3008(4) 0.24544(14) 0.0173(7) Uani 1 1 d .
C12 C 0.6858(2) 0.2344(4) 0.22614(14) 0.0170(7) Uani 1 1 d .
C5 C 0.5120(3) -0.2135(5) 0.38400(15) 0.0271(9) Uani 1 1 d .
H5A H 0.5760 -0.1642 0.3956 0.041 Uiso 1 1 calc R
H5B H 0.5087 -0.3189 0.3989 0.041 Uiso 1 1 calc R
H5C H 0.4564 -0.1499 0.3951 0.041 Uiso 1 1 calc R
C10 C 0.3329(3) 0.2779(5) 0.35910(15) 0.0230(8) Uani 1 1 d .
H10A H 0.3327 0.1768 0.3770 0.034 Uiso 1 1 calc R
H10B H 0.2716 0.3360 0.3654 0.034 Uiso 1 1 calc R
H10C H 0.3917 0.3389 0.3719 0.034 Uiso 1 1 calc R
C16 C 0.4875(3) -0.0822(4) 0.10943(14) 0.0175(7) Uani 1 1 d .
C19 C 0.3919(3) -0.3168(5) -0.00551(17) 0.0311(10) Uani 1 1 d .
B1 B 0.5039(3) 0.0789(5) 0.30878(15) 0.0168(8) Uani 1 1 d D
C22 C 0.5670(3) -0.1703(5) 0.03071(16) 0.0280(9) Uani 1 1 d .
H22 H 0.6275 -0.1199 0.0431 0.034 Uiso 1 1 calc R
C13 C 0.7321(3) 0.2939(5) 0.27182(16) 0.0224(8) Uani 1 1 d .
H13 H 0.7911 0.3563 0.2759 0.027 Uiso 1 1 calc R
C21 C 0.5620(4) -0.2510(6) -0.01598(16) 0.0350(10) Uani 1 1 d .
H21 H 0.6190 -0.2540 -0.0358 0.042 Uiso 1 1 calc R
C15 C 0.6862(3) 0.2660(5) 0.36651(15) 0.0253(8) Uani 1 1 d .
H15A H 0.6297 0.3273 0.3778 0.038 Uiso 1 1 calc R
H15B H 0.7490 0.3228 0.3751 0.038 Uiso 1 1 calc R
H15C H 0.6887 0.1640 0.3839 0.038 Uiso 1 1 calc R
C23 C 0.4590(9) 0.3031(15) 0.4847(4) 0.090(3) Uani 0.75 1 d PDU
C25 C 0.6356(10) 0.3144(18) 0.4987(4) 0.072(4) Uani 0.50 1 d PDU
C24 C 0.5515(9) 0.228(2) 0.4860(4) 0.075(3) Uani 0.50 1 d PDU
C27 C 0.4535(7) 0.4583(11) 0.4944(2) 0.080(2) Uani 1 1 d DU
C26 C 0.6432(9) 0.4686(13) 0.5083(3) 0.075(3) Uani 0.75 1 d PDU
H1 H 0.506(3) 0.091(5) 0.3502(8) 0.020(11) Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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'
B B 0.0013 0.0007 '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
N3 Ni1 N5 88.74(12) . .
N3 Ni1 N1 90.82(12) . .
N5 Ni1 N1 91.20(12) . .
N3 Ni1 O2 158.58(12) . .
N5 Ni1 O2 101.47(11) . .
N1 Ni1 O2 107.55(12) . .
N3 Ni1 O1 101.55(11) . .
N5 Ni1 O1 162.69(12) . .
N1 Ni1 O1 102.40(12) . .
O2 Ni1 O1 64.42(11) . .
N3 Ni1 C16 132.29(12) . .
N5 Ni1 C16 133.01(12) . .
N1 Ni1 C16 107.17(12) . .
O2 Ni1 C16 32.10(11) . .
O1 Ni1 C16 32.34(11) . .
C16 O1 Ni1 88.2(2) . .
C4 N2 N1 110.6(3) . .
C4 N2 B1 130.1(3) . .
N1 N2 B1 119.3(3) . .
C16 O2 Ni1 88.4(2) . .
C7 N3 N4 106.2(3) . .
C7 N3 Ni1 136.5(2) . .
N4 N3 Ni1 117.1(2) . .
C2 N1 N2 105.5(3) . .
C2 N1 Ni1 138.8(3) . .
N2 N1 Ni1 115.7(2) . .
C12 N5 N6 106.2(3) . .
C12 N5 Ni1 136.9(3) . .
N6 N5 Ni1 116.9(2) . .
C14 N6 N5 110.2(3) . .
C14 N6 B1 131.2(3) . .
N5 N6 B1 118.5(3) . .
N6 C14 C13 107.8(3) . .
N6 C14 C15 123.1(3) . .
C13 C14 C15 129.1(3) . .
F6 C6 F4 107.3(3) . .
F6 C6 F5 106.9(3) . .
F4 C6 F5 106.8(3) . .
F6 C6 C7 112.2(3) . .
F4 C6 C7 110.8(3) . .
F5 C6 C7 112.6(3) . .
C9 N4 N3 110.0(3) . .
C9 N4 B1 131.5(3) . .
N3 N4 B1 118.2(3) . .
C18 C17 C22 120.3(4) . .
C18 C17 C16 119.8(3) . .
C22 C17 C16 119.8(4) . .
F8 C11 F7 106.9(3) . .
F8 C11 F9 106.6(3) . .
F7 C11 F9 107.5(3) . .
F8 C11 C12 113.4(3) . .
F7 C11 C12 111.7(3) . .
F9 C11 C12 110.4(3) . .
N2 C4 C3 107.4(3) . .
N2 C4 C5 123.1(4) . .
C3 C4 C5 129.6(4) . .
C9 C8 C7 105.1(3) . .
C9 C8 H8 127.5 . .
C7 C8 H8 127.5 . .
C19 C20 C21 118.7(4) . .
C19 C20 H20 120.6 . .
C21 C20 H20 120.6 . .
C4 C3 C2 106.0(3) . .
C4 C3 H3 127.0 . .
C2 C3 H3 127.0 . .
F3 C1 F1 107.0(3) . .
F3 C1 F2 107.5(3) . .
F1 C1 F2 106.5(3) . .
F3 C1 C2 113.5(3) . .
F1 C1 C2 112.4(3) . .
F2 C1 C2 109.6(3) . .
N3 C7 C8 110.9(3) . .
N3 C7 C6 120.7(3) . .
C8 C7 C6 128.3(3) . .
C19 C18 C17 118.8(4) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
N4 C9 C8 107.8(3) . .
N4 C9 C10 122.5(3) . .
C8 C9 C10 129.7(3) . .
N1 C2 C3 110.5(3) . .
N1 C2 C1 122.9(3) . .
C3 C2 C1 126.5(4) . .
N5 C12 C13 111.2(3) . .
N5 C12 C11 120.4(3) . .
C13 C12 C11 128.4(3) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O2 C16 O1 118.9(3) . .
O2 C16 C17 121.1(3) . .
O1 C16 C17 120.0(3) . .
O2 C16 Ni1 59.47(19) . .
O1 C16 Ni1 59.49(18) . .
C17 C16 Ni1 176.7(3) . .
C20 C19 C18 122.4(4) . .
C20 C19 Cl1 119.1(3) . .
C18 C19 Cl1 118.5(4) . .
N2 B1 N6 109.9(3) . .
N2 B1 N4 108.7(3) . .
N6 B1 N4 107.8(3) . .
N2 B1 H1 108(2) . .
N6 B1 H1 111(2) . .
N4 B1 H1 111(2) . .
C21 C22 C17 119.3(4) . .
C21 C22 H22 120.3 . .
C17 C22 H22 120.3 . .
C14 C13 C12 104.7(3) . .
C14 C13 H13 127.6 . .
C12 C13 H13 127.6 . .
C20 C21 C22 120.4(4) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C27 C23 C24 120.5(12) . .
C26 C25 C24 128.7(15) . .
C25 C24 C23 118.1(14) . .
C23 C27 C26 118.6(9) . 3_666
C23 C27 C27 117.5(12) . 3_666
C26 C27 C27 123.8(11) 3_666 3_666
C25 C26 C27 111.2(11) . 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N3 2.014(3) .
Ni1 N5 2.025(3) .
Ni1 N1 2.037(3) .
Ni1 O2 2.049(3) .
Ni1 O1 2.050(3) .
Ni1 C16 2.378(4) .
Cl1 C19 1.747(4) .
F4 C6 1.338(4) .
F2 C1 1.341(5) .
F6 C6 1.335(4) .
F9 C11 1.340(4) .
F7 C11 1.340(4) .
O1 C16 1.273(4) .
F3 C1 1.331(5) .
F1 C1 1.336(4) .
F8 C11 1.339(4) .
F5 C6 1.343(4) .
N2 C4 1.357(5) .
N2 N1 1.371(4) .
N2 B1 1.544(5) .
O2 C16 1.264(4) .
N3 C7 1.338(4) .
N3 N4 1.366(4) .
N1 C2 1.346(5) .
N5 C12 1.334(5) .
N5 N6 1.363(4) .
N6 C14 1.359(4) .
N6 B1 1.544(5) .
C14 C13 1.387(5) .
C14 C15 1.488(5) .
C6 C7 1.486(5) .
N4 C9 1.358(4) .
N4 B1 1.560(5) .
C17 C18 1.385(6) .
C17 C22 1.395(5) .
C17 C16 1.487(5) .
C11 C12 1.487(5) .
C4 C3 1.375(6) .
C4 C5 1.492(5) .
C8 C9 1.383(5) .
C8 C7 1.392(5) .
C8 H8 0.9500 .
C20 C19 1.369(7) .
C20 C21 1.391(7) .
C20 H20 0.9500 .
C3 C2 1.392(5) .
C3 H3 0.9500 .
C1 C2 1.485(5) .
C18 C19 1.381(6) .
C18 H18 0.9500 .
C9 C10 1.497(5) .
C12 C13 1.396(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
B1 H1 1.083(19) .
C22 C21 1.395(6) .
C22 H22 0.9500 .
C13 H13 0.9500 .
C21 H21 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C23 C27 1.349(12) .
C23 C24 1.390(14) .
C25 C26 1.339(14) .
C25 C24 1.363(14) .
C27 C26 1.431(14) 3_666
C27 C27 1.442(17) 3_666
C26 C27 1.431(14) 3_666
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_4
N3 Ni1 O1 C16 164.0(2) .
N5 Ni1 O1 C16 38.5(5) .
N1 Ni1 O1 C16 -102.6(2) .
O2 Ni1 O1 C16 1.1(2) .
N3 Ni1 O2 C16 -53.4(4) .
N5 Ni1 O2 C16 -170.5(2) .
N1 Ni1 O2 C16 94.5(2) .
O1 Ni1 O2 C16 -1.1(2) .
N5 Ni1 N3 C7 126.4(4) .
N1 Ni1 N3 C7 -142.5(4) .
O2 Ni1 N3 C7 7.1(6) .
O1 Ni1 N3 C7 -39.6(4) .
C16 Ni1 N3 C7 -28.1(4) .
N5 Ni1 N3 N4 -47.1(2) .
N1 Ni1 N3 N4 44.1(2) .
O2 Ni1 N3 N4 -166.3(3) .
O1 Ni1 N3 N4 146.9(2) .
C16 Ni1 N3 N4 158.4(2) .
C4 N2 N1 C2 0.6(4) .
B1 N2 N1 C2 179.2(3) .
C4 N2 N1 Ni1 -178.6(2) .
B1 N2 N1 Ni1 0.0(4) .
N3 Ni1 N1 C2 136.4(3) .
N5 Ni1 N1 C2 -134.9(3) .
O2 Ni1 N1 C2 -32.4(4) .
O1 Ni1 N1 C2 34.4(4) .
C16 Ni1 N1 C2 1.2(4) .
N3 Ni1 N1 N2 -44.8(2) .
N5 Ni1 N1 N2 43.9(2) .
O2 Ni1 N1 N2 146.4(2) .
O1 Ni1 N1 N2 -146.8(2) .
C16 Ni1 N1 N2 -180.0(2) .
N3 Ni1 N5 C12 -128.3(4) .
N1 Ni1 N5 C12 140.9(4) .
O2 Ni1 N5 C12 32.7(4) .
O1 Ni1 N5 C12 -1.2(7) .
C16 Ni1 N5 C12 25.9(4) .
N3 Ni1 N5 N6 47.3(2) .
N1 Ni1 N5 N6 -43.5(3) .
O2 Ni1 N5 N6 -151.7(2) .
O1 Ni1 N5 N6 174.3(3) .
C16 Ni1 N5 N6 -158.6(2) .
C12 N5 N6 C14 -1.0(4) .
Ni1 N5 N6 C14 -177.8(2) .
C12 N5 N6 B1 175.6(3) .
Ni1 N5 N6 B1 -1.2(4) .
N5 N6 C14 C13 0.6(4) .
B1 N6 C14 C13 -175.5(4) .
N5 N6 C14 C15 -178.1(3) .
B1 N6 C14 C15 5.8(6) .
C7 N3 N4 C9 0.7(4) .
Ni1 N3 N4 C9 176.0(2) .
C7 N3 N4 B1 -173.9(3) .
Ni1 N3 N4 B1 1.4(4) .
N1 N2 C4 C3 -0.8(4) .
B1 N2 C4 C3 -179.1(3) .
N1 N2 C4 C5 178.2(3) .
B1 N2 C4 C5 -0.1(6) .
N2 C4 C3 C2 0.6(4) .
C5 C4 C3 C2 -178.3(4) .
N4 N3 C7 C8 -0.7(4) .
Ni1 N3 C7 C8 -174.6(3) .
N4 N3 C7 C6 177.6(3) .
Ni1 N3 C7 C6 3.7(5) .
C9 C8 C7 N3 0.5(4) .
C9 C8 C7 C6 -177.6(4) .
F6 C6 C7 N3 -39.2(5) .
F4 C6 C7 N3 -159.0(3) .
F5 C6 C7 N3 81.5(4) .
F6 C6 C7 C8 138.8(4) .
F4 C6 C7 C8 18.9(5) .
F5 C6 C7 C8 -100.5(4) .
C22 C17 C18 C19 0.0(6) .
C16 C17 C18 C19 -178.5(4) .
N3 N4 C9 C8 -0.4(4) .
B1 N4 C9 C8 173.3(3) .
N3 N4 C9 C10 179.0(3) .
B1 N4 C9 C10 -7.4(6) .
C7 C8 C9 N4 -0.1(4) .
C7 C8 C9 C10 -179.4(4) .
N2 N1 C2 C3 -0.2(4) .
Ni1 N1 C2 C3 178.6(3) .
N2 N1 C2 C1 178.8(3) .
Ni1 N1 C2 C1 -2.3(5) .
C4 C3 C2 N1 -0.2(4) .
C4 C3 C2 C1 -179.2(3) .
F3 C1 C2 N1 55.1(5) .
F1 C1 C2 N1 -66.6(5) .
F2 C1 C2 N1 175.2(3) .
F3 C1 C2 C3 -126.0(4) .
F1 C1 C2 C3 112.3(4) .
F2 C1 C2 C3 -5.9(5) .
N6 N5 C12 C13 1.0(4) .
Ni1 N5 C12 C13 176.9(3) .
N6 N5 C12 C11 -176.6(3) .
Ni1 N5 C12 C11 -0.8(6) .
F8 C11 C12 N5 -81.9(4) .
F7 C11 C12 N5 39.0(5) .
F9 C11 C12 N5 158.5(3) .
F8 C11 C12 C13 100.9(4) .
F7 C11 C12 C13 -138.2(4) .
F9 C11 C12 C13 -18.7(5) .
Ni1 O2 C16 O1 1.9(3) .
Ni1 O2 C16 C17 -176.2(3) .
Ni1 O1 C16 O2 -1.9(3) .
Ni1 O1 C16 C17 176.2(3) .
C18 C17 C16 O2 166.0(4) .
C22 C17 C16 O2 -12.5(6) .
C18 C17 C16 O1 -12.0(6) .
C22 C17 C16 O1 169.5(4) .
N3 Ni1 C16 O2 156.6(2) .
N5 Ni1 C16 O2 12.8(3) .
N1 Ni1 C16 O2 -95.8(2) .
O1 Ni1 C16 O2 178.1(4) .
N3 Ni1 C16 O1 -21.4(3) .
N5 Ni1 C16 O1 -165.3(2) .
N1 Ni1 C16 O1 86.1(2) .
O2 Ni1 C16 O1 -178.1(4) .
C21 C20 C19 C18 -2.3(7) .
C21 C20 C19 Cl1 179.9(4) .
C17 C18 C19 C20 1.2(7) .
C17 C18 C19 Cl1 179.0(3) .
C4 N2 B1 N6 119.5(4) .
N1 N2 B1 N6 -58.7(4) .
C4 N2 B1 N4 -122.7(4) .
N1 N2 B1 N4 59.1(4) .
C14 N6 B1 N2 -124.8(4) .
N5 N6 B1 N2 59.4(4) .
C14 N6 B1 N4 116.8(4) .
N5 N6 B1 N4 -58.9(4) .
C9 N4 B1 N2 126.7(4) .
N3 N4 B1 N2 -60.1(4) .
C9 N4 B1 N6 -114.2(4) .
N3 N4 B1 N6 59.0(4) .
C18 C17 C22 C21 0.0(6) .
C16 C17 C22 C21 178.5(4) .
N6 C14 C13 C12 0.1(4) .
C15 C14 C13 C12 178.6(4) .
N5 C12 C13 C14 -0.7(4) .
C11 C12 C13 C14 176.7(4) .
C19 C20 C21 C22 2.2(7) .
C17 C22 C21 C20 -1.1(7) .
C26 C25 C24 C23 -3.3(17) .
C27 C23 C24 C25 1.7(14) .
C24 C23 C27 C26 178.9(9) 3_666
C24 C23 C27 C27 0.4(14) 3_666
C24 C25 C26 C27 2.1(15) 3_666
