#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:58:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178831 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/85/4108520.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_4108520
loop_
_publ_author_name
'Carl A. Laskowski'
'Gregory L. Hillhouse'
_publ_section_title
;
 Two-Coordinate d9 Complexes. Synthesis and Oxidation of NHC Nickel(I)
 Amides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13846
_journal_page_last               13847
_journal_paper_doi               10.1021/ja805804s
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C146 H140 B2 Cl8 F48 N6 Ni2 O0'
_chemical_formula_weight         3313.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                102.917(4)
_cell_angle_beta                 101.969(4)
_cell_angle_gamma                114.548(4)
_cell_formula_units_Z            1
_cell_length_a                   16.127(3)
_cell_length_b                   16.608(4)
_cell_length_c                   16.626(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3714.8(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.1267
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15536
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.309
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         9639
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.1048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1938P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2813
_refine_ls_wR_factor_ref         0.3071
_reflns_number_gt                5851
_reflns_number_total             9639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805804s_si_002_4.cif
_cod_data_source_block           carl19a
_cod_original_cell_volume        3714.7(13)
_cod_database_code               4108520
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.56989(7) 0.59775(8) 0.63864(6) 0.0292(4) Uani 1 1 d .
N1 N 0.6292(4) 0.5807(5) 0.8105(4) 0.0261(16) Uani 1 1 d .
C1 C 0.5799(5) 0.6135(6) 0.7606(5) 0.028(2) Uani 1 1 d .
N2 N 0.5445(5) 0.6527(5) 0.8151(4) 0.0275(16) Uani 1 1 d .
C15 C 0.8401(6) 0.5676(7) 0.7669(5) 0.038(2) Uani 1 1 d .
H15A H 0.8999 0.6067 0.7614 0.046 Uiso 1 1 calc R
F432 F 0.9058(4) 0.4039(5) 0.4314(4) 0.079(2) Uani 1 1 d .
C45 C 0.8480(6) 0.2074(7) 0.1641(6) 0.038(2) Uani 1 1 d .
C2 C 0.6220(6) 0.5999(6) 0.8946(5) 0.034(2) Uani 1 1 d .
H2A H 0.6498 0.5849 0.9414 0.041 Uiso 1 1 calc R
C11 C 0.6903(6) 0.5425(6) 0.7895(5) 0.027(2) Uani 1 1 d .
C21 C 0.4998(6) 0.7103(6) 0.8034(5) 0.026(2) Uani 1 1 d .
C42 C 0.8657(6) 0.2142(6) 0.3319(6) 0.038(2) Uani 1 1 d .
H42A H 0.8713 0.2197 0.3912 0.046 Uiso 1 1 calc R
C16 C 0.7790(6) 0.6053(6) 0.7825(5) 0.031(2) Uani 1 1 d .
C43 C 0.9023(6) 0.2955(7) 0.3112(7) 0.042(2) Uani 1 1 d .
C41 C 0.8207(6) 0.1241(6) 0.2681(6) 0.033(2) Uani 1 1 d .
C3 C 0.5688(6) 0.6431(6) 0.8963(5) 0.027(2) Uani 1 1 d .
H3A H 0.5507 0.6638 0.9444 0.033 Uiso 1 1 calc R
C44 C 0.8941(6) 0.2925(7) 0.2274(7) 0.045(3) Uani 1 1 d .
H44A H 0.9201 0.3488 0.2142 0.054 Uiso 1 1 calc R
F431 F 0.9879(6) 0.4633(5) 0.3584(5) 0.095(2) Uani 1 1 d .
C431 C 0.9568(7) 0.3890(7) 0.3875(8) 0.053(3) Uani 1 1 d .
C46 C 0.8126(6) 0.1241(7) 0.1832(6) 0.039(2) Uani 1 1 d .
H46A H 0.7819 0.0653 0.1364 0.047 Uiso 1 1 calc R
C34 C 0.5936(6) 0.7312(6) 0.6461(6) 0.037(2) Uani 1 1 d .
H34A H 0.6309 0.7830 0.7045 0.045 Uiso 1 1 calc R
C53 C 0.5061(7) -0.0395(6) 0.2771(6) 0.037(2) Uani 1 1 d .
C24 C 0.4166(7) 0.8222(7) 0.7857(5) 0.039(2) Uani 1 1 d .
H24A H 0.3883 0.8611 0.7769 0.047 Uiso 1 1 calc R
C163 C 0.8517(6) 0.7636(7) 0.9014(5) 0.042(2) Uani 1 1 d .
H16A H 0.8020 0.7333 0.9262 0.063 Uiso 1 1 calc R
H16B H 0.8662 0.8292 0.9121 0.063 Uiso 1 1 calc R
H16C H 0.9107 0.7621 0.9291 0.063 Uiso 1 1 calc R
C51 C 0.6599(6) -0.0161(6) 0.2557(5) 0.029(2) Uani 1 1 d .
C35 C 0.4981(7) 0.7131(6) 0.6004(5) 0.041(2) Uani 1 1 d .
H35A H 0.4680 0.7415 0.6310 0.049 Uiso 1 1 calc R
F433 F 1.0384(5) 0.4000(5) 0.4381(5) 0.098(3) Uani 1 1 d .
C56 C 0.6015(6) -0.0717(6) 0.1663(5) 0.030(2) Uani 1 1 d .
H56A H 0.6327 -0.0840 0.1263 0.036 Uiso 1 1 calc R
C26 C 0.3985(6) 0.6689(6) 0.7757(5) 0.033(2) Uani 1 1 d .
C55 C 0.5021(6) -0.1088(6) 0.1345(5) 0.028(2) Uani 1 1 d .
C222 C 0.7262(7) 0.9413(7) 0.8460(6) 0.048(3) Uani 1 1 d .
H22A H 0.7088 0.9230 0.7821 0.072 Uiso 1 1 calc R
H22B H 0.7959 0.9651 0.8726 0.072 Uiso 1 1 calc R
H22C H 0.7102 0.9908 0.8682 0.072 Uiso 1 1 calc R
C123 C 0.5159(7) 0.2893(7) 0.7180(6) 0.052(3) Uani 1 1 d .
H12A H 0.4997 0.3003 0.6627 0.078 Uiso 1 1 calc R
H12B H 0.4561 0.2498 0.7269 0.078 Uiso 1 1 calc R
H12C H 0.5549 0.2573 0.7156 0.078 Uiso 1 1 calc R
C14 C 0.8164(7) 0.4764(7) 0.7595(5) 0.041(2) Uani 1 1 d .
H14A H 0.8581 0.4522 0.7471 0.049 Uiso 1 1 calc R
C261 C 0.3345(6) 0.5678(6) 0.7668(6) 0.039(2) Uani 1 1 d .
H26A H 0.3707 0.5320 0.7584 0.047 Uiso 1 1 calc R
C54 C 0.4540(6) -0.0931(6) 0.1926(6) 0.035(2) Uani 1 1 d .
H54A H 0.3855 -0.1199 0.1724 0.041 Uiso 1 1 calc R
C22 C 0.5602(6) 0.8079(6) 0.8268(5) 0.027(2) Uani 1 1 d .
F533 F 0.4315(11) 0.0385(10) 0.3354(8) 0.203(7) Uani 1 1 d .
C361 C 0.3580(7) 0.6528(7) 0.4636(5) 0.041(2) Uani 1 1 d .
H36A H 0.3356 0.6079 0.4027 0.049 Uiso 1 1 calc R
C12 C 0.6644(6) 0.4513(6) 0.7842(5) 0.034(2) Uani 1 1 d .
C363 C 0.3797(7) 0.7485(8) 0.4570(7) 0.057(3) Uani 1 1 d .
H36B H 0.3230 0.7426 0.4151 0.086 Uiso 1 1 calc R
H36C H 0.4352 0.7719 0.4367 0.086 Uiso 1 1 calc R
H36D H 0.3948 0.7929 0.5147 0.086 Uiso 1 1 calc R
C52 C 0.6077(6) 0.0004(6) 0.3089(6) 0.035(2) Uani 1 1 d .
H52A H 0.6420 0.0399 0.3687 0.042 Uiso 1 1 calc R
C262 C 0.3116(8) 0.5672(7) 0.8527(6) 0.059(3) Uani 1 1 d .
H26B H 0.3721 0.6028 0.9028 0.088 Uiso 1 1 calc R
H26C H 0.2776 0.5019 0.8508 0.088 Uiso 1 1 calc R
H26D H 0.2704 0.5965 0.8588 0.088 Uiso 1 1 calc R
C122 C 0.5972(8) 0.3699(8) 0.8827(7) 0.064(3) Uani 1 1 d .
H12D H 0.6292 0.4307 0.9307 0.095 Uiso 1 1 calc R
H12E H 0.6401 0.3420 0.8844 0.095 Uiso 1 1 calc R
H12F H 0.5369 0.3273 0.8890 0.095 Uiso 1 1 calc R
C531 C 0.4558(7) -0.0231(8) 0.3390(7) 0.049(3) Uani 1 1 d .
C13 C 0.7317(7) 0.4204(7) 0.7700(5) 0.044(3) Uani 1 1 d .
H13A H 0.7175 0.3582 0.7677 0.053 Uiso 1 1 calc R
C121 C 0.5740(7) 0.3850(6) 0.7947(6) 0.043(2) Uani 1 1 d .
H12G H 0.5320 0.4153 0.7958 0.052 Uiso 1 1 calc R
C31 C 0.4896(6) 0.5998(6) 0.4757(5) 0.036(2) Uani 1 1 d .
C162 C 0.8891(6) 0.7582(6) 0.7626(5) 0.035(2) Uani 1 1 d .
H16D H 0.8668 0.7214 0.7002 0.053 Uiso 1 1 calc R
H16E H 0.9507 0.7625 0.7926 0.053 Uiso 1 1 calc R
H16F H 0.8983 0.8218 0.7694 0.053 Uiso 1 1 calc R
F531 F 0.5102(7) 0.0116(9) 0.4245(6) 0.156(5) Uani 1 1 d .
C362 C 0.2762(8) 0.6177(9) 0.4983(8) 0.074(4) Uani 1 1 d .
H36E H 0.2572 0.5525 0.4950 0.110 Uiso 1 1 calc R
H36F H 0.2209 0.6200 0.4632 0.110 Uiso 1 1 calc R
H36G H 0.2969 0.6577 0.5595 0.110 Uiso 1 1 calc R
C25 C 0.3589(7) 0.7291(7) 0.7669(5) 0.039(2) Uani 1 1 d .
H25A H 0.2906 0.7038 0.7474 0.047 Uiso 1 1 calc R
C221 C 0.6691(6) 0.8545(6) 0.8699(5) 0.033(2) Uani 1 1 d .
H22D H 0.6903 0.8068 0.8511 0.040 Uiso 1 1 calc R
C32 C 0.5925(6) 0.6263(6) 0.5189(5) 0.030(2) Uani 1 1 d .
C161 C 0.8144(6) 0.7104(6) 0.8022(5) 0.034(2) Uani 1 1 d .
H16G H 0.7566 0.7167 0.7765 0.041 Uiso 1 1 calc R
C23 C 0.5162(7) 0.8617(7) 0.8176(5) 0.038(2) Uani 1 1 d .
H23A H 0.5552 0.9280 0.8335 0.046 Uiso 1 1 calc R
C36 C 0.4493(6) 0.6565(6) 0.5145(5) 0.034(2) Uani 1 1 d .
F551 F 0.4874(3) -0.2103(4) 0.0035(3) 0.0488(14) Uani 1 1 d .
F552 F 0.3560(3) -0.2253(4) 0.0234(3) 0.0471(14) Uani 1 1 d .
F451 F 0.7541(4) 0.1309(4) 0.0116(3) 0.0519(14) Uani 1 1 d .
F553 F 0.4444(4) -0.1059(4) -0.0060(3) 0.0572(15) Uani 1 1 d .
C72 C 0.9220(6) 0.0980(6) 0.4394(6) 0.040(2) Uani 1 1 d .
H72A H 0.9618 0.1358 0.4131 0.048 Uiso 1 1 calc R
N3 N 0.4368(6) 0.5239(5) 0.4042(4) 0.0303(17) Uani 1 1 d .
C62 C 0.7448(6) -0.1477(6) 0.2131(5) 0.030(2) Uani 1 1 d .
H62A H 0.6885 -0.1689 0.2296 0.036 Uiso 1 1 calc R
F452 F 0.9030(5) 0.1775(8) 0.0447(4) 0.119(4) Uani 1 1 d .
C61 C 0.8021(6) -0.0510(6) 0.2324(5) 0.027(2) Uani 1 1 d .
C66 C 0.8854(6) -0.0262(6) 0.2088(5) 0.035(2) Uani 1 1 d .
H66A H 0.9283 0.0388 0.2223 0.042 Uiso 1 1 calc R
C322 C 0.6496(6) 0.6293(6) 0.3907(5) 0.040(2) Uani 1 1 d .
H32A H 0.5842 0.6091 0.3525 0.060 Uiso 1 1 calc R
H32B H 0.6822 0.6046 0.3568 0.060 Uiso 1 1 calc R
H32C H 0.6865 0.6984 0.4142 0.060 Uiso 1 1 calc R
F453 F 0.8487(5) 0.2765(5) 0.0535(4) 0.097(3) Uani 1 1 d .
C76 C 0.7711(6) -0.0187(6) 0.4322(5) 0.032(2) Uani 1 1 d .
H76A H 0.7043 -0.0621 0.4020 0.039 Uiso 1 1 calc R
C71 C 0.8223(6) 0.0362(6) 0.3900(5) 0.033(2) Uani 1 1 d .
C321 C 0.6431(6) 0.5912(7) 0.4668(5) 0.036(2) Uani 1 1 d .
H32D H 0.6041 0.5208 0.4412 0.043 Uiso 1 1 calc R
C33 C 0.6458(6) 0.7017(6) 0.5989(5) 0.034(2) Uani 1 1 d .
H33A H 0.7182 0.7351 0.6209 0.041 Uiso 1 1 calc R
C75 C 0.8125(6) -0.0138(6) 0.5168(5) 0.036(2) Uani 1 1 d .
C74 C 0.9103(6) 0.0513(6) 0.5635(6) 0.045(3) Uani 1 1 d .
H74A H 0.9388 0.0573 0.6221 0.054 Uiso 1 1 calc R
C323 C 0.7472(6) 0.6178(7) 0.5226(6) 0.046(3) Uani 1 1 d .
H32E H 0.7443 0.5946 0.5718 0.069 Uiso 1 1 calc R
H32F H 0.7880 0.6866 0.5452 0.069 Uiso 1 1 calc R
H32G H 0.7748 0.5889 0.4859 0.069 Uiso 1 1 calc R
C451 C 0.8378(7) 0.1984(8) 0.0693(7) 0.050(3) Uani 1 1 d .
C73 C 0.9638(6) 0.1055(6) 0.5243(6) 0.042(2) Uani 1 1 d .
C551 C 0.4469(6) -0.1629(6) 0.0398(6) 0.036(2) Uani 1 1 d .
B1 B 0.7762(7) 0.0254(7) 0.2876(6) 0.034(2) Uani 1 1 d .
C263 C 0.2404(7) 0.5182(8) 0.6912(6) 0.058(3) Uani 1 1 d .
H26E H 0.2538 0.5223 0.6370 0.087 Uiso 1 1 calc R
H26F H 0.2008 0.5482 0.7019 0.087 Uiso 1 1 calc R
H26G H 0.2054 0.4517 0.6855 0.087 Uiso 1 1 calc R
C731 C 1.0682(9) 0.1750(10) 0.5713(9) 0.080(4) Uani 1 1 d .
F651 F 1.0779(4) 0.0032(5) 0.2171(3) 0.069(2) Uani 1 1 d .
F652 F 0.9995(4) -0.0091(4) 0.0908(4) 0.0646(17) Uani 1 1 d .
F631 F 0.6859(5) -0.3389(4) 0.2183(3) 0.075(2) Uani 1 1 d .
F752 F 0.6713(4) -0.1450(5) 0.5054(4) 0.087(2) Uani 1 1 d .
F632 F 0.6097(5) -0.3464(4) 0.0954(4) 0.078(2) Uani 1 1 d .
F751 F 0.7985(5) -0.1138(6) 0.5978(5) 0.109(3) Uani 1 1 d .
C223 C 0.6985(6) 0.8882(7) 0.9706(5) 0.044(2) Uani 1 1 d .
H22E H 0.6677 0.8341 0.9889 0.066 Uiso 1 1 calc R
H22F H 0.6773 0.9343 0.9903 0.066 Uiso 1 1 calc R
H22G H 0.7691 0.9177 0.9967 0.066 Uiso 1 1 calc R
C64 C 0.8508(6) -0.1851(6) 0.1479(5) 0.034(2) Uani 1 1 d .
H64A H 0.8672 -0.2299 0.1197 0.040 Uiso 1 1 calc R
F753 F 0.7416(7) -0.0284(6) 0.6249(5) 0.124(3) Uani 1 1 d .
C65 C 0.9084(6) -0.0917(6) 0.1669(5) 0.031(2) Uani 1 1 d .
C63 C 0.7675(6) -0.2147(6) 0.1701(5) 0.033(2) Uani 1 1 d .
C651 C 0.9973(7) -0.0563(7) 0.1459(6) 0.047(3) Uani 1 1 d .
C631 C 0.7023(8) -0.3166(7) 0.1505(8) 0.051(3) Uani 1 1 d .
C751 C 0.7530(7) -0.0735(8) 0.5595(6) 0.053(3) Uani 1 1 d .
F633 F 0.7209(5) -0.3751(4) 0.1010(4) 0.078(2) Uani 1 1 d .
F653 F 1.0149(4) -0.1255(5) 0.1072(4) 0.078(2) Uani 1 1 d .
F731 F 1.1151(6) 0.1445(6) 0.6151(6) 0.123(3) Uani 1 1 d .
F532 F 0.3885(7) -0.0960(6) 0.3410(6) 0.152(5) Uani 1 1 d .
F733 F 1.0999(11) 0.2536(12) 0.5627(11) 0.068(9) Uani 0.43(2) 1 d P
F734 F 1.1217(6) 0.1739(9) 0.5118(9) 0.079(6) Uani 0.57(2) 1 d P
H H 0.377(6) 0.518(5) 0.377(5) 0.02(2) Uiso 1 1 d .
F732 F 1.0803(8) 0.2401(12) 0.6345(17) 0.336(17) Uani 1 1 d .
Cl96 Cl 0.8259(4) 0.2500(4) 0.8370(4) 0.156(2) Uani 1 1 d D
Cl97 Cl 0.8685(7) 0.2625(7) 0.6671(9) 0.340(7) Uani 1 1 d D
C998 C 0.8979(17) 0.2124(13) 0.7632(8) 0.27(2) Uani 1 1 d D
H99C H 0.9683 0.2437 0.7958 0.328 Uiso 1 1 calc R
H99D H 0.8716 0.1432 0.7405 0.328 Uiso 1 1 calc R
Cl99 Cl 0.1253(5) 0.4117(5) 0.9945(3) 0.184(3) Uani 1 1 d .
Cl98 Cl 0.0504(8) 0.4755(11) 0.8575(15) 0.519(15) Uani 1 1 d .
C999 C 0.1258(11) 0.5270(14) 0.9811(11) 0.129(7) Uani 1 1 d .
H99A H 0.0937 0.5499 1.0180 0.155 Uiso 1 1 calc R
H99B H 0.1921 0.5782 0.9942 0.155 Uiso 1 1 calc R
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'
B B 0.0013 0.0007 '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'
Ni Ni 0.3393 1.1124 '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'
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 C1 102.5(3) 2_666 .
N3 Ni1 C33 119.5(3) 2_666 .
C1 Ni1 C33 123.9(3) . .
N3 Ni1 C34 159.2(3) 2_666 .
C1 Ni1 C34 96.8(3) . .
C33 Ni1 C34 40.8(3) . .
N3 Ni1 C32 90.9(3) 2_666 .
C1 Ni1 C32 162.3(3) . .
C33 Ni1 C32 38.4(3) . .
C34 Ni1 C32 68.7(3) . .
C1 N1 C2 110.0(7) . .
C1 N1 C11 128.5(6) . .
C2 N1 C11 121.0(7) . .
N2 C1 N1 104.3(6) . .
N2 C1 Ni1 133.0(6) . .
N1 C1 Ni1 122.7(6) . .
C1 N2 C3 111.1(7) . .
C1 N2 C21 129.0(7) . .
C3 N2 C21 119.4(6) . .
C14 C15 C16 122.2(9) . .
C44 C45 C46 121.6(9) . .
C44 C45 C451 120.7(9) . .
C46 C45 C451 117.6(9) . .
C3 C2 N1 106.8(7) . .
C12 C11 C16 123.9(8) . .
C12 C11 N1 118.8(7) . .
C16 C11 N1 117.1(7) . .
C26 C21 C22 122.4(8) . .
C26 C21 N2 119.3(7) . .
C22 C21 N2 118.2(7) . .
C43 C42 C41 121.9(9) . .
C15 C16 C11 115.9(8) . .
C15 C16 C161 120.0(7) . .
C11 C16 C161 123.5(7) . .
C44 C43 C42 122.0(9) . .
C44 C43 C431 121.2(9) . .
C42 C43 C431 116.7(9) . .
C46 C41 C42 114.2(8) . .
C46 C41 B1 121.1(8) . .
C42 C41 B1 124.6(7) . .
C2 C3 N2 107.9(7) . .
C45 C44 C43 117.7(9) . .
F432 C431 F433 112.0(10) . .
F432 C431 F431 104.2(9) . .
F433 C431 F431 102.9(8) . .
F432 C431 C43 114.1(8) . .
F433 C431 C43 111.9(9) . .
F431 C431 C43 111.0(9) . .
C41 C46 C45 122.5(9) . .
C33 C34 C35 119.9(8) . .
C33 C34 Ni1 67.5(5) . .
C35 C34 Ni1 101.8(6) . .
C54 C53 C52 121.6(8) . .
C54 C53 C531 119.4(8) . .
C52 C53 C531 119.0(9) . .
C25 C24 C23 120.7(9) . .
C52 C51 C56 113.8(7) . .
C52 C51 B1 125.4(7) . .
C56 C51 B1 120.8(7) . .
C36 C35 C34 122.2(9) . .
C55 C56 C51 123.9(7) . .
C21 C26 C25 116.7(8) . .
C21 C26 C261 122.2(8) . .
C25 C26 C261 120.6(8) . .
C56 C55 C54 119.2(8) . .
C56 C55 C551 120.6(7) . .
C54 C55 C551 120.2(7) . .
C15 C14 C13 119.3(9) . .
C263 C261 C26 113.5(8) . .
C263 C261 C262 108.6(8) . .
C26 C261 C262 108.8(7) . .
C53 C54 C55 119.1(8) . .
C23 C22 C21 117.3(7) . .
C23 C22 C221 120.3(8) . .
C21 C22 C221 122.1(8) . .
C362 C361 C36 114.7(7) . .
C362 C361 C363 110.3(9) . .
C36 C361 C363 110.2(8) . .
C11 C12 C13 115.9(8) . .
C11 C12 C121 125.2(8) . .
C13 C12 C121 118.9(9) . .
C51 C52 C53 122.4(8) . .
F533 C531 F532 111.9(11) . .
F533 C531 F531 100.6(11) . .
F532 C531 F531 97.0(10) . .
F533 C531 C53 114.5(9) . .
F532 C531 C53 115.8(9) . .
F531 C531 C53 114.7(9) . .
C14 C13 C12 122.8(9) . .
C12 C121 C122 110.6(8) . .
C12 C121 C123 112.9(7) . .
C122 C121 C123 110.7(8) . .
N3 C31 C36 122.0(8) . .
N3 C31 C32 118.6(8) . .
C36 C31 C32 119.4(7) . .
C24 C25 C26 121.1(8) . .
C22 C221 C223 111.2(7) . .
C22 C221 C222 113.8(7) . .
C223 C221 C222 106.8(7) . .
C33 C32 C321 120.3(7) . .
C33 C32 C31 118.5(8) . .
C321 C32 C31 119.2(7) . .
C33 C32 Ni1 62.5(4) . .
C321 C32 Ni1 125.3(6) . .
C31 C32 Ni1 94.5(5) . .
C162 C161 C16 115.5(7) . .
C162 C161 C163 110.0(7) . .
C16 C161 C163 111.0(7) . .
C22 C23 C24 121.7(8) . .
C35 C36 C31 116.5(8) . .
C35 C36 C361 121.0(8) . .
C31 C36 C361 122.5(7) . .
C73 C72 C71 122.9(8) . .
C31 N3 Ni1 135.5(7) . 2_666
C61 C62 C63 122.1(8) . .
C62 C61 C66 114.8(8) . .
C62 C61 B1 120.5(7) . .
C66 C61 B1 124.3(7) . .
C65 C66 C61 123.3(8) . .
C71 C76 C75 123.5(8) . .
C76 C71 C72 114.4(8) . .
C76 C71 B1 123.7(7) . .
C72 C71 B1 121.6(7) . .
C32 C321 C322 110.8(8) . .
C32 C321 C323 113.3(7) . .
C322 C321 C323 108.6(7) . .
C32 C33 C34 117.7(8) . .
C32 C33 Ni1 79.0(5) . .
C34 C33 Ni1 71.7(5) . .
C76 C75 C74 119.3(8) . .
C76 C75 C751 120.9(8) . .
C74 C75 C751 119.7(8) . .
C73 C74 C75 119.3(8) . .
F451 C451 F453 105.1(8) . .
F451 C451 F452 103.9(9) . .
F453 C451 F452 107.2(9) . .
F451 C451 C45 114.9(8) . .
F453 C451 C45 113.0(9) . .
F452 C451 C45 111.9(8) . .
C74 C73 C72 120.5(8) . .
C74 C73 C731 121.0(9) . .
C72 C73 C731 118.5(9) . .
F552 C551 F551 106.8(7) . .
F552 C551 F553 106.5(7) . .
F551 C551 F553 105.8(7) . .
F552 C551 C55 113.7(7) . .
F551 C551 C55 111.7(7) . .
F553 C551 C55 111.8(7) . .
C51 B1 C41 106.0(7) . .
C51 B1 C61 109.6(7) . .
C41 B1 C61 111.4(7) . .
C51 B1 C71 113.0(7) . .
C41 B1 C71 114.1(7) . .
C61 B1 C71 102.9(7) . .
F732 C731 F733 65.2(16) . .
F732 C731 F731 96.7(16) . .
F733 C731 F731 127.7(12) . .
F732 C731 F734 131.3(16) . .
F733 C731 F734 73.4(14) . .
F731 C731 F734 88.6(13) . .
F732 C731 C73 112.0(16) . .
F733 C731 C73 118.2(12) . .
F731 C731 C73 114.1(11) . .
F734 C731 C73 109.6(10) . .
C65 C64 C63 119.2(8) . .
C64 C65 C66 120.6(8) . .
C64 C65 C651 121.7(8) . .
C66 C65 C651 117.6(8) . .
C64 C63 C62 119.8(8) . .
C64 C63 C631 121.0(8) . .
C62 C63 C631 119.2(8) . .
F652 C651 F653 104.2(8) . .
F652 C651 F651 105.1(8) . .
F653 C651 F651 105.1(8) . .
F652 C651 C65 114.8(8) . .
F653 C651 C65 113.3(8) . .
F651 C651 C65 113.4(7) . .
F633 C631 F631 112.2(9) . .
F633 C631 F632 97.7(9) . .
F631 C631 F632 102.5(8) . .
F633 C631 C63 115.7(8) . .
F631 C631 C63 114.9(9) . .
F632 C631 C63 111.6(8) . .
F753 C751 F752 111.5(9) . .
F753 C751 F751 100.4(9) . .
F752 C751 F751 103.4(9) . .
F753 C751 C75 114.9(10) . .
F752 C751 C75 114.2(7) . .
F751 C751 C75 110.9(9) . .
C731 F733 F732 57.3(10) . .
C731 F733 F734 59.0(13) . .
F732 F733 F734 111.6(15) . .
C731 F734 F733 47.6(9) . .
C731 F732 F733 57.4(15) . .
Cl97 C998 Cl96 98.9(10) . .
Cl98 C999 Cl99 98.5(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N3 1.934(7) 2_666
Ni1 C1 1.948(8) .
Ni1 C33 2.001(9) .
Ni1 C34 2.055(9) .
Ni1 C32 2.214(7) .
N1 C1 1.382(10) .
N1 C2 1.403(10) .
N1 C11 1.435(10) .
C1 N2 1.353(10) .
N2 C3 1.388(9) .
N2 C21 1.439(10) .
C15 C14 1.367(13) .
C15 C16 1.406(12) .
F432 C431 1.268(11) .
C45 C44 1.341(13) .
C45 C46 1.398(13) .
C45 C451 1.516(13) .
C2 C3 1.328(12) .
C11 C12 1.371(12) .
C11 C16 1.425(11) .
C21 C26 1.402(11) .
C21 C22 1.405(11) .
C42 C43 1.387(13) .
C42 C41 1.400(12) .
C16 C161 1.522(12) .
C43 C44 1.359(13) .
C43 C431 1.522(14) .
C41 C46 1.389(12) .
C41 B1 1.632(13) .
F431 C431 1.364(12) .
C431 F433 1.321(12) .
C34 C33 1.416(12) .
C34 C35 1.438(12) .
C53 C54 1.343(12) .
C53 C52 1.408(12) .
C53 C531 1.483(13) .
C24 C25 1.350(13) .
C24 C23 1.381(12) .
C163 C161 1.535(11) .
C51 C52 1.400(11) .
C51 C56 1.425(11) .
C51 B1 1.620(13) .
C35 C36 1.364(12) .
C56 C55 1.382(11) .
C26 C25 1.409(13) .
C26 C261 1.514(12) .
C55 C54 1.404(11) .
C55 C551 1.483(12) .
C222 C221 1.546(12) .
C123 C121 1.546(13) .
C14 C13 1.370(13) .
C261 C263 1.506(12) .
C261 C262 1.548(12) .
C22 C23 1.367(12) .
C22 C221 1.517(11) .
F533 C531 1.245(12) .
C361 C362 1.497(13) .
C361 C36 1.506(12) .
C361 C363 1.515(14) .
C12 C13 1.418(13) .
C12 C121 1.492(13) .
C122 C121 1.535(13) .
C531 F532 1.260(12) .
C531 F531 1.349(13) .
C31 N3 1.322(11) .
C31 C36 1.462(13) .
C31 C32 1.490(11) .
C162 C161 1.511(11) .
C221 C223 1.540(11) .
C32 C33 1.401(11) .
C32 C321 1.490(12) .
F551 C551 1.337(10) .
F552 C551 1.320(9) .
F451 C451 1.314(11) .
F553 C551 1.349(10) .
C72 C73 1.385(12) .
C72 C71 1.421(11) .
N3 Ni1 1.934(7) 2_666
C62 C61 1.396(11) .
C62 C63 1.407(12) .
F452 C451 1.346(12) .
C61 C66 1.399(11) .
C61 B1 1.646(13) .
C66 C65 1.382(12) .
C322 C321 1.540(11) .
F453 C451 1.329(12) .
C76 C71 1.381(11) .
C76 C75 1.395(11) .
C71 B1 1.646(12) .
C321 C323 1.559(11) .
C75 C74 1.401(12) .
C75 C751 1.487(12) .
C74 C73 1.353(12) .
C73 C731 1.488(14) .
C731 F732 1.24(2) .
C731 F733 1.24(2) .
C731 F731 1.271(15) .
C731 F734 1.444(19) .
F651 C651 1.356(10) .
F652 C651 1.328(12) .
F631 C631 1.306(11) .
F752 C751 1.298(10) .
F632 C631 1.389(12) .
F751 C751 1.342(13) .
C64 C65 1.353(12) .
C64 C63 1.385(12) .
F753 C751 1.268(12) .
C65 C651 1.457(12) .
C63 C631 1.486(13) .
C651 F653 1.352(11) .
C631 F633 1.304(11) .
F733 F732 1.34(3) .
F733 F734 1.61(3) .
Cl96 C998 2.023(17) .
Cl97 C998 2.019(15) .
Cl99 C999 1.97(2) .
Cl98 C999 1.94(2) .
