#------------------------------------------------------------------------------
#$Date: 2023-12-12 16:36:04 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288253 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/45/1514541.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_1514541
loop_
_publ_author_name
'Harrold, Nicole D.'
'Hillhouse, Gregory L.'
_publ_section_title
;
 Strongly bent nickel imides supported by a chelating bis(N-heterocyclic
 carbene) ligand
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              4011
_journal_paper_doi               10.1039/c3sc51517f
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C146 H136 B2 F40 N10 Ni2'
_chemical_formula_weight         2929.65
_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                92.788(4)
_cell_angle_beta                 98.247(3)
_cell_angle_gamma                100.522(4)
_cell_formula_units_Z            1
_cell_length_a                   14.779(2)
_cell_length_b                   15.500(2)
_cell_length_c                   16.733(3)
_cell_measurement_reflns_used    21565
_cell_measurement_temperature    100(2)
_cell_volume                     3718.6(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.1595
_diffrn_reflns_av_sigmaI/netI    0.5988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23669
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Norton et. al.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1879
_refine_ls_R_factor_gt           0.0879
_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)+(0.0926P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2498
_reflns_number_gt                12806
_reflns_number_total             13101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc51517f.txt
_cod_data_source_block           '[(TMTBM)Ni=N(dippp)]FABA'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514541
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 0.37708(10) 0.74552(9) 0.27537(8) 0.0248(4) Uani 1 1 d .
N1 N 0.4325(6) 0.6987(5) 0.2055(5) 0.028(2) Uani 1 1 d .
N2 N 0.4115(8) 0.7362(6) 0.4582(6) 0.041(3) Uani 1 1 d .
N3 N 0.2804(8) 0.6757(6) 0.3917(6) 0.035(3) Uani 1 1 d .
N4 N 0.1906(7) 0.7386(6) 0.2905(6) 0.040(3) Uani 1 1 d .
N5 N 0.2334(7) 0.8634(6) 0.2422(6) 0.037(3) Uani 1 1 d .
C1 C 0.3617(8) 0.7227(7) 0.3825(7) 0.026(3) Uani 1 1 d .
C2 C 0.2647(8) 0.7917(7) 0.2648(6) 0.030(3) Uani 1 1 d .
C3 C 0.2038(8) 0.6555(7) 0.3256(8) 0.039(3) Uani 1 1 d .
H3A H 0.1464 0.6275 0.3455 0.047 Uiso 1 1 calc R
H3B H 0.2177 0.6142 0.2841 0.047 Uiso 1 1 calc R
C4 C 0.3654(12) 0.6983(8) 0.5170(9) 0.051(4) Uani 1 1 d .
C5 C 0.2790(12) 0.6568(8) 0.4730(9) 0.051(4) Uani 1 1 d .
C6 C 0.1114(9) 0.7750(9) 0.2806(8) 0.050(4) Uani 1 1 d .
C7 C 0.1397(9) 0.8518(9) 0.2501(7) 0.042(3) Uani 1 1 d .
C11 C 0.4528(7) 0.6465(7) 0.1506(7) 0.026(3) Uani 1 1 d .
C12 C 0.4288(8) 0.6588(7) 0.0657(6) 0.026(3) Uani 1 1 d .
C13 C 0.4470(8) 0.6002(7) 0.0121(7) 0.031(3) Uani 1 1 d .
H13A H 0.4281 0.6073 -0.0436 0.037 Uiso 1 1 calc R
C14 C 0.4916(8) 0.5285(6) 0.0300(6) 0.031(3) Uani 1 1 d .
C15 C 0.5193(7) 0.5217(6) 0.1140(6) 0.021(2) Uani 1 1 d .
H15A H 0.5518 0.4763 0.1298 0.025 Uiso 1 1 calc R
C16 C 0.5016(7) 0.5770(6) 0.1729(6) 0.021(3) Uani 1 1 d .
C21 C 0.5062(7) 0.7932(6) 0.4763(6) 0.068(5) Uani 1 1 d .
C40 C 0.3863(11) 0.6980(8) 0.6057(7) 0.068(5) Uani 1 1 d .
H40A H 0.3517 0.6437 0.6230 0.103 Uiso 1 1 calc R
H40B H 0.3677 0.7489 0.6311 0.103 Uiso 1 1 calc R
H40C H 0.4532 0.7010 0.6220 0.103 Uiso 1 1 calc R
C50 C 0.1939(11) 0.5975(8) 0.4984(7) 0.068(5) Uani 1 1 d .
H50A H 0.2066 0.5895 0.5564 0.140 Uiso 1 1 calc R
H50B H 0.1816 0.5401 0.4676 0.140 Uiso 1 1 calc R
H50C H 0.1393 0.6253 0.4875 0.140 Uiso 1 1 calc R
C51 C 0.2911(9) 0.9441(7) 0.2185(7) 0.037(3) Uani 1 1 d .
C60 C 0.0234(8) 0.7281(10) 0.3038(9) 0.080(5) Uani 1 1 d .
H60A H -0.0296 0.7459 0.2711 0.119 Uiso 1 1 calc R
H60B H 0.0226 0.7429 0.3612 0.119 Uiso 1 1 calc R
H60C H 0.0190 0.6645 0.2943 0.119 Uiso 1 1 calc R
C70 C 0.0784(9) 0.9176(9) 0.2253(9) 0.074(5) Uani 1 1 d .
H70A H 0.0239 0.9081 0.2532 0.111 Uiso 1 1 calc R
H70B H 0.0578 0.9097 0.1666 0.111 Uiso 1 1 calc R
H70C H 0.1138 0.9775 0.2399 0.111 Uiso 1 1 calc R
C121 C 0.3898(8) 0.7368(7) 0.0389(6) 0.024(3) Uani 1 1 d .
C122 C 0.2944(8) 0.7303(6) 0.0228(6) 0.024(3) Uani 1 1 d .
C123 C 0.2580(8) 0.7975(7) -0.0144(6) 0.027(3) Uani 1 1 d .
H12B H 0.1925 0.7923 -0.0285 0.033 Uiso 1 1 calc R
C124 C 0.3174(8) 0.8714(8) -0.0308(6) 0.033(3) Uani 1 1 d .
H12C H 0.2930 0.9178 -0.0557 0.040 Uiso 1 1 calc R
C125 C 0.4125(8) 0.8781(7) -0.0109(6) 0.027(3) Uani 1 1 d .
H12A H 0.4531 0.9306 -0.0199 0.032 Uiso 1 1 calc R
C126 C 0.4503(7) 0.8080(7) 0.0226(6) 0.021(2) Uani 1 1 d .
C127 C 0.5544(7) 0.8214(7) 0.0449(7) 0.027(3) Uani 1 1 d .
H12D H 0.5688 0.7623 0.0567 0.033 Uiso 1 1 calc R
C128 C 0.6081(8) 0.8526(8) -0.0229(7) 0.047(4) Uani 1 1 d .
H12E H 0.5932 0.8074 -0.0683 0.071 Uiso 1 1 calc R
H12F H 0.6751 0.8633 -0.0028 0.071 Uiso 1 1 calc R
H12G H 0.5906 0.9073 -0.0411 0.071 Uiso 1 1 calc R
C129 C 0.5892(8) 0.8802(7) 0.1222(7) 0.045(3) Uani 1 1 d .
H12H H 0.5567 0.8561 0.1657 0.067 Uiso 1 1 calc R
H12I H 0.5771 0.9394 0.1136 0.067 Uiso 1 1 calc R
H12J H 0.6563 0.8832 0.1374 0.067 Uiso 1 1 calc R
C130 C 0.2251(8) 0.6476(7) 0.0381(7) 0.036(3) Uani 1 1 d .
H13B H 0.2602 0.6151 0.0782 0.043 Uiso 1 1 calc R
C131 C 0.1448(8) 0.6709(7) 0.0769(7) 0.040(3) Uani 1 1 d .
H13C H 0.1693 0.7151 0.1224 0.061 Uiso 1 1 calc R
H13D H 0.1105 0.6179 0.0965 0.061 Uiso 1 1 calc R
H13E H 0.1029 0.6947 0.0367 0.061 Uiso 1 1 calc R
C132 C 0.1914(9) 0.5847(7) -0.0390(8) 0.049(4) Uani 1 1 d .
H13F H 0.1495 0.5322 -0.0264 0.074 Uiso 1 1 calc R
H13G H 0.2451 0.5673 -0.0590 0.074 Uiso 1 1 calc R
H13H H 0.1580 0.6145 -0.0807 0.074 Uiso 1 1 calc R
C161 C 0.5408(8) 0.5656(6) 0.2616(6) 0.017(2) Uani 1 1 d .
C162 C 0.6296(7) 0.6005(6) 0.2943(6) 0.017(2) Uani 1 1 d .
C163 C 0.6647(8) 0.5827(7) 0.3705(6) 0.032(3) Uani 1 1 d .
H16B H 0.7277 0.6055 0.3932 0.038 Uiso 1 1 calc R
C164 C 0.6064(9) 0.5309(8) 0.4132(7) 0.044(3) Uani 1 1 d .
H16G H 0.6306 0.5180 0.4661 0.053 Uiso 1 1 calc R
C165 C 0.5162(8) 0.4972(7) 0.3839(6) 0.033(3) Uani 1 1 d .
H16C H 0.4778 0.4637 0.4167 0.040 Uiso 1 1 calc R
C166 C 0.4798(7) 0.5116(6) 0.3062(6) 0.022(3) Uani 1 1 d .
C167 C 0.3820(8) 0.4692(7) 0.2714(7) 0.036(3) Uani 1 1 d .
H16A H 0.3600 0.5055 0.2275 0.044 Uiso 1 1 calc R
C168 C 0.3794(8) 0.3733(7) 0.2311(7) 0.042(3) Uani 1 1 d .
H16H H 0.4181 0.3777 0.1880 0.064 Uiso 1 1 calc R
H16I H 0.3151 0.3463 0.2082 0.064 Uiso 1 1 calc R
H16J H 0.4035 0.3369 0.2724 0.064 Uiso 1 1 calc R
C169 C 0.3133(8) 0.4625(7) 0.3309(7) 0.041(3) Uani 1 1 d .
H16D H 0.3197 0.5198 0.3608 0.062 Uiso 1 1 calc R
H16E H 0.3260 0.4186 0.3690 0.062 Uiso 1 1 calc R
H16F H 0.2498 0.4448 0.3014 0.062 Uiso 1 1 calc R
C170 C 0.6959(8) 0.6617(8) 0.2500(7) 0.040(3) Uani 1 1 d .
H17A H 0.6569 0.6790 0.2017 0.048 Uiso 1 1 calc R
C171 C 0.7440(11) 0.7466(7) 0.2997(9) 0.081(5) Uani 1 1 d .
H17B H 0.7862 0.7819 0.2684 0.122 Uiso 1 1 calc R
H17C H 0.7796 0.7327 0.3499 0.122 Uiso 1 1 calc R
H17D H 0.6971 0.7800 0.3129 0.122 Uiso 1 1 calc R
C172 C 0.7638(9) 0.6113(8) 0.2178(8) 0.057(4) Uani 1 1 d .
H17E H 0.8010 0.6485 0.1840 0.086 Uiso 1 1 calc R
H17F H 0.7291 0.5581 0.1853 0.086 Uiso 1 1 calc R
H17G H 0.8051 0.5948 0.2632 0.086 Uiso 1 1 calc R
C211 C 0.5061(13) 0.8734(11) 0.5353(12) 0.138(9) Uani 1 1 d .
H21G H 0.4555 0.9031 0.5146 0.207 Uiso 1 1 calc R
H21H H 0.5659 0.9144 0.5400 0.207 Uiso 1 1 calc R
H21I H 0.4969 0.8533 0.5887 0.207 Uiso 1 1 calc R
C212 C 0.5371(12) 0.8295(11) 0.3984(11) 0.138(9) Uani 1 1 d .
H21A H 0.4882 0.8568 0.3700 0.194 Uiso 1 1 calc R
H21B H 0.5481 0.7813 0.3632 0.194 Uiso 1 1 calc R
H21C H 0.5947 0.8736 0.4124 0.194 Uiso 1 1 calc R
C213 C 0.5746(12) 0.7407(12) 0.5118(13) 0.142(9) Uani 1 1 d .
H21D H 0.5785 0.6936 0.4720 0.213 Uiso 1 1 calc R
H21E H 0.5544 0.7149 0.5602 0.213 Uiso 1 1 calc R
H21F H 0.6359 0.7790 0.5268 0.213 Uiso 1 1 calc R
C511 C 0.3112(10) 1.0152(7) 0.2870(8) 0.066(5) Uani 1 1 d .
H51A H 0.2524 1.0265 0.3018 0.099 Uiso 1 1 calc R
H51B H 0.3462 1.0693 0.2698 0.099 Uiso 1 1 calc R
H51C H 0.3481 0.9961 0.3339 0.099 Uiso 1 1 calc R
C512 C 0.2424(9) 0.9762(8) 0.1410(7) 0.050(4) Uani 1 1 d .
H51D H 0.1926 1.0057 0.1543 0.076 Uiso 1 1 calc R
H51E H 0.2157 0.9258 0.1018 0.076 Uiso 1 1 calc R
H51F H 0.2878 1.0176 0.1175 0.076 Uiso 1 1 calc R
C513 C 0.3827(8) 0.9230(8) 0.2005(8) 0.052(4) Uani 1 1 d .
H51G H 0.4224 0.9173 0.2514 0.078 Uiso 1 1 calc R
H51H H 0.4142 0.9705 0.1719 0.078 Uiso 1 1 calc R
H51I H 0.3707 0.8676 0.1665 0.078 Uiso 1 1 calc R
F321 F 0.6821(4) 0.0514(4) 0.2458(4) 0.0385(17) Uani 1 1 d .
F331 F 0.5416(5) 0.1294(5) 0.1933(4) 0.054(2) Uani 1 1 d .
F341 F 0.5684(5) 0.3039(5) 0.1758(4) 0.060(2) Uani 1 1 d .
F351 F 0.7423(5) 0.4020(4) 0.2189(4) 0.059(2) Uani 1 1 d .
F361 F 0.8830(5) 0.3285(4) 0.2726(4) 0.0404(18) Uani 1 1 d .
F421 F 0.8973(5) 0.2589(4) 0.4282(4) 0.0438(18) Uani 1 1 d .
F431 F 1.0525(5) 0.3555(4) 0.5082(4) 0.061(2) Uani 1 1 d .
F441 F 1.2208(5) 0.3462(5) 0.4625(4) 0.062(2) Uani 1 1 d .
F451 F 1.2272(5) 0.2336(4) 0.3330(4) 0.0466(19) Uani 1 1 d .
F461 F 1.0725(4) 0.1348(4) 0.2528(4) 0.0344(16) Uani 1 1 d .
F621 F 0.9409(4) 0.2092(4) 0.1561(4) 0.0362(17) Uani 1 1 d .
F631 F 0.9495(4) 0.1313(4) 0.0126(4) 0.0402(17) Uani 1 1 d .
F641 F 0.8949(5) -0.0469(4) -0.0169(4) 0.0445(18) Uani 1 1 d .
F651 F 0.8313(5) -0.1420(4) 0.1006(4) 0.0474(19) Uani 1 1 d .
F661 F 0.8168(4) -0.0675(3) 0.2415(4) 0.0339(16) Uani 1 1 d .
F721 F 0.9728(4) -0.0040(3) 0.3512(4) 0.0343(16) Uani 1 1 d .
F731 F 0.9405(5) -0.1096(4) 0.4691(4) 0.053(2) Uani 1 1 d .
F741 F 0.8040(6) -0.0893(5) 0.5585(5) 0.081(3) Uani 1 1 d .
F751 F 0.7043(5) 0.0354(5) 0.5269(5) 0.078(3) Uani 1 1 d .
F761 F 0.7278(4) 0.1363(4) 0.4067(4) 0.0452(19) Uani 1 1 d .
C31 C 0.7912(8) 0.1857(7) 0.2638(7) 0.029(3) Uani 1 1 d .
C32 C 0.7023(8) 0.1412(7) 0.2416(6) 0.026(3) Uani 1 1 d .
C33 C 0.6279(8) 0.1808(8) 0.2111(7) 0.036(3) Uani 1 1 d .
C34 C 0.6433(8) 0.2670(8) 0.2043(7) 0.036(3) Uani 1 1 d .
C35 C 0.7281(10) 0.3139(8) 0.2251(8) 0.042(3) Uani 1 1 d .
C36 C 0.7984(9) 0.2759(7) 0.2534(7) 0.035(3) Uani 1 1 d .
C41 C 0.9724(8) 0.1932(7) 0.3345(7) 0.028(3) Uani 1 1 d .
C42 C 0.9778(9) 0.2524(7) 0.4011(7) 0.036(3) Uani 1 1 d .
C43 C 1.0546(10) 0.3005(8) 0.4451(8) 0.041(3) Uani 1 1 d .
C44 C 1.1386(10) 0.2970(8) 0.4203(8) 0.046(4) Uani 1 1 d .
C45 C 1.1426(9) 0.2400(8) 0.3582(8) 0.039(3) Uani 1 1 d .
C46 C 1.0606(9) 0.1913(7) 0.3148(7) 0.033(3) Uani 1 1 d .
C61 C 0.8802(7) 0.0753(7) 0.2075(7) 0.025(3) Uani 1 1 d .
C62 C 0.9129(7) 0.1200(7) 0.1455(7) 0.029(3) Uani 1 1 d .
C63 C 0.9173(8) 0.0826(8) 0.0709(8) 0.036(3) Uani 1 1 d .
C64 C 0.8902(7) -0.0082(8) 0.0547(7) 0.030(3) Uani 1 1 d .
C65 C 0.8556(8) -0.0545(7) 0.1137(8) 0.031(3) Uani 1 1 d .
C66 C 0.8515(7) -0.0147(7) 0.1870(7) 0.031(3) Uani 1 1 d .
C71 C 0.8491(7) 0.0682(7) 0.3685(7) 0.028(3) Uani 1 1 d .
C72 C 0.9021(8) 0.0048(7) 0.3920(7) 0.033(3) Uani 1 1 d .
C73 C 0.8876(9) -0.0478(7) 0.4522(7) 0.036(3) Uani 1 1 d .
C74 C 0.8189(9) -0.0392(8) 0.4964(8) 0.049(4) Uani 1 1 d .
C75 C 0.7673(9) 0.0222(9) 0.4815(9) 0.053(4) Uani 1 1 d .
C76 C 0.7839(8) 0.0729(8) 0.4186(8) 0.042(3) Uani 1 1 d .
B1 B 0.8733(9) 0.1315(7) 0.2922(7) 0.0291(16) 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'
B B 0.0013 0.0007 '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'
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'
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
N1 Ni1 C1 132.9(4) .
N1 Ni1 C2 132.4(4) .
C1 Ni1 C2 88.6(5) .
C11 N1 Ni1 163.7(9) .
C1 N2 C4 114.6(12) .
C1 N2 C21 122.3(10) .
C4 N2 C21 123.0(12) .
C1 N3 C5 111.0(11) .
C1 N3 C3 121.6(9) .
C5 N3 C3 127.3(12) .
C2 N4 C6 111.9(9) .
C2 N4 C3 119.5(9) .
C6 N4 C3 128.5(11) .
C2 N5 C7 108.2(10) .
C2 N5 C51 125.4(10) .
C7 N5 C51 126.3(9) .
N3 C1 N2 104.7(10) .
N3 C1 Ni1 115.7(8) .
N2 C1 Ni1 139.5(10) .
N5 C2 N4 105.4(9) .
N5 C2 Ni1 139.9(10) .
N4 C2 Ni1 114.7(7) .
N3 C3 N4 108.0(9) .
N3 C3 H3A 110.1 .
N4 C3 H3A 110.1 .
N3 C3 H3B 110.1 .
N4 C3 H3B 110.1 .
H3A C3 H3B 108.4 .
N2 C4 C5 102.7(12) .
N2 C4 C40 135.1(16) .
C5 C4 C40 122.1(14) .
C4 C5 N3 107.1(12) .
C4 C5 C50 132.0(12) .
N3 C5 C50 120.9(12) .
C7 C6 N4 103.3(11) .
C7 C6 C60 136.0(12) .
N4 C6 C60 120.6(11) .
C6 C7 N5 111.0(11) .
C6 C7 C70 125.3(12) .
N5 C7 C70 123.6(12) .
N1 C11 C16 120.9(10) .
N1 C11 C12 120.3(9) .
C16 C11 C12 118.7(9) .
C13 C12 C11 117.6(10) .
C13 C12 C121 121.1(10) .
C11 C12 C121 121.2(9) .
C12 C13 C14 126.3(9) .
C12 C13 H13A 116.9 .
C14 C13 H13A 116.9 .
C14 C14 C13 122.1(10) 2_665
C14 C14 C15 123.4(9) 2_665
C13 C14 C15 114.4(9) .
C16 C15 C14 123.3(9) .
C16 C15 H15A 118.3 .
C14 C15 H15A 118.3 .
C15 C16 C11 119.4(10) .
C15 C16 C161 117.9(9) .
C11 C16 C161 122.6(9) .
C213 C21 N2 109.6(12) .
C213 C21 C212 108.5(12) .
N2 C21 C212 110.7(11) .
C213 C21 C211 110.2(14) .
N2 C21 C211 110.7(12) .
C212 C21 C211 107.2(12) .
C4 C40 H40A 109.5 .
C4 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C4 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C5 C50 H50A 109.5 .
C5 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C5 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
N5 C51 C511 110.0(9) .
N5 C51 C513 109.0(9) .
C511 C51 C513 108.7(11) .
N5 C51 C512 110.9(10) .
C511 C51 C512 110.6(10) .
C513 C51 C512 107.6(9) .
C6 C60 H60A 109.5 .
C6 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C6 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
C7 C70 H70A 109.5 .
C7 C70 H70B 109.5 .
H70A C70 H70B 109.5 .
C7 C70 H70C 109.5 .
H70A C70 H70C 109.5 .
H70B C70 H70C 109.5 .
C126 C121 C122 122.6(9) .
C126 C121 C12 117.5(9) .
C122 C121 C12 119.5(10) .
C121 C122 C123 119.5(10) .
C121 C122 C130 122.7(9) .
C123 C122 C130 117.7(10) .
C124 C123 C122 119.5(11) .
C124 C123 H12B 120.2 .
C122 C123 H12B 120.2 .
C123 C124 C125 120.0(10) .
C123 C124 H12C 120.0 .
C125 C124 H12C 120.0 .
C124 C125 C126 120.8(10) .
C124 C125 H12A 119.6 .
C126 C125 H12A 119.6 .
C121 C126 C125 117.5(9) .
C121 C126 C127 124.6(9) .
C125 C126 C127 117.7(9) .
C126 C127 C129 111.8(9) .
C126 C127 C128 114.3(9) .
C129 C127 C128 111.3(10) .
C126 C127 H12D 106.3 .
C129 C127 H12D 106.3 .
C128 C127 H12D 106.3 .
C127 C128 H12E 109.5 .
C127 C128 H12F 109.5 .
H12E C128 H12F 109.5 .
C127 C128 H12G 109.5 .
H12E C128 H12G 109.5 .
H12F C128 H12G 109.5 .
C127 C129 H12H 109.5 .
C127 C129 H12I 109.5 .
H12H C129 H12I 109.5 .
C127 C129 H12J 109.5 .
H12H C129 H12J 109.5 .
H12I C129 H12J 109.5 .
C131 C130 C132 112.4(10) .
C131 C130 C122 112.1(9) .
C132 C130 C122 112.0(9) .
C131 C130 H13B 106.6 .
C132 C130 H13B 106.6 .
C122 C130 H13B 106.6 .
C130 C131 H13C 109.5 .
C130 C131 H13D 109.5 .
H13C C131 H13D 109.5 .
C130 C131 H13E 109.5 .
H13C C131 H13E 109.5 .
H13D C131 H13E 109.5 .
C130 C132 H13F 109.5 .
C130 C132 H13G 109.5 .
H13F C132 H13G 109.5 .
C130 C132 H13H 109.5 .
H13F C132 H13H 109.5 .
H13G C132 H13H 109.5 .
C162 C161 C166 121.4(10) .
C162 C161 C16 121.9(9) .
C166 C161 C16 116.6(10) .
C161 C162 C163 120.5(10) .
C161 C162 C170 123.0(9) .
C163 C162 C170 116.5(10) .
C162 C163 C164 118.1(11) .
C162 C163 H16B 120.9 .
C164 C163 H16B 120.9 .
C165 C164 C163 123.2(12) .
C165 C164 H16G 118.4 .
C163 C164 H16G 118.4 .
C164 C165 C166 119.9(11) .
C164 C165 H16C 120.0 .
C166 C165 H16C 120.0 .
C165 C166 C161 116.8(10) .
C165 C166 C167 120.1(10) .
C161 C166 C167 123.1(10) .
C166 C167 C169 115.0(10) .
C166 C167 C168 110.1(9) .
C169 C167 C168 108.8(9) .
C166 C167 H16A 107.5 .
C169 C167 H16A 107.5 .
C168 C167 H16A 107.5 .
C167 C168 H16H 109.5 .
C167 C168 H16I 109.5 .
H16H C168 H16I 109.5 .
C167 C168 H16J 109.5 .
H16H C168 H16J 109.5 .
H16I C168 H16J 109.5 .
C167 C169 H16D 109.5 .
C167 C169 H16E 109.5 .
H16D C169 H16E 109.5 .
C167 C169 H16F 109.5 .
H16D C169 H16F 109.5 .
H16E C169 H16F 109.5 .
C172 C170 C171 113.0(11) .
C172 C170 C162 109.8(9) .
C171 C170 C162 113.7(10) .
C172 C170 H17A 106.6 .
C171 C170 H17A 106.6 .
C162 C170 H17A 106.6 .
C170 C171 H17B 109.5 .
C170 C171 H17C 109.5 .
H17B C171 H17C 109.5 .
C170 C171 H17D 109.5 .
H17B C171 H17D 109.5 .
H17C C171 H17D 109.5 .
C170 C172 H17E 109.5 .
C170 C172 H17F 109.5 .
H17E C172 H17F 109.5 .
C170 C172 H17G 109.5 .
H17E C172 H17G 109.5 .
H17F C172 H17G 109.5 .
C21 C211 H21G 109.5 .
C21 C211 H21H 109.5 .
H21G C211 H21H 109.5 .
C21 C211 H21I 109.5 .
H21G C211 H21I 109.5 .
H21H C211 H21I 109.5 .
C21 C212 H21A 109.5 .
C21 C212 H21B 109.5 .
H21A C212 H21B 109.5 .
C21 C212 H21C 109.5 .
H21A C212 H21C 109.5 .
H21B C212 H21C 109.5 .
C21 C213 H21D 109.5 .
C21 C213 H21E 109.5 .
H21D C213 H21E 109.5 .
C21 C213 H21F 109.5 .
H21D C213 H21F 109.5 .
H21E C213 H21F 109.5 .
C51 C511 H51A 109.5 .
C51 C511 H51B 109.5 .
H51A C511 H51B 109.5 .
C51 C511 H51C 109.5 .
H51A C511 H51C 109.5 .
H51B C511 H51C 109.5 .
C51 C512 H51D 109.5 .
C51 C512 H51E 109.5 .
H51D C512 H51E 109.5 .
C51 C512 H51F 109.5 .
H51D C512 H51F 109.5 .
H51E C512 H51F 109.5 .
C51 C513 H51G 109.5 .
C51 C513 H51H 109.5 .
H51G C513 H51H 109.5 .
C51 C513 H51I 109.5 .
H51G C513 H51I 109.5 .
H51H C513 H51I 109.5 .
C32 C31 C36 111.5(10) .
C32 C31 B1 119.4(9) .
C36 C31 B1 129.0(9) .
C31 C32 F321 119.8(9) .
C31 C32 C33 123.8(10) .
F321 C32 C33 116.3(10) .
C34 C33 F331 122.5(10) .
C34 C33 C32 119.2(10) .
F331 C33 C32 118.1(10) .
C35 C34 C33 119.8(10) .
C35 C34 F341 122.5(10) .
C33 C34 F341 117.7(10) .
C34 C35 C36 120.7(10) .
C34 C35 F351 119.1(10) .
C36 C35 F351 120.2(13) .
C35 C36 F361 116.9(10) .
C35 C36 C31 125.0(13) .
F361 C36 C31 118.2(11) .
C42 C41 C46 111.0(11) .
C42 C41 B1 121.7(10) .
C46 C41 B1 127.2(10) .
C43 C42 F421 115.2(11) .
C43 C42 C41 127.5(12) .
F421 C42 C41 117.2(10) .
F431 C43 C42 122.9(13) .
F431 C43 C44 119.0(12) .
C42 C43 C44 117.9(12) .
C45 C44 C43 119.9(12) .
C45 C44 F441 118.9(13) .
C43 C44 F441 120.9(12) .
C44 C45 C46 119.5(13) .
C44 C45 F451 121.2(12) .
C46 C45 F451 119.2(12) .
F461 C46 C45 114.8(11) .
F461 C46 C41 121.1(11) .
C45 C46 C41 123.9(11) .
C62 C61 C66 112.6(10) .
C62 C61 B1 119.0(9) .
C66 C61 B1 128.3(9) .
C63 C62 F621 115.7(10) .
C63 C62 C61 125.1(11) .
F621 C62 C61 119.1(10) .
F631 C63 C62 121.6(10) .
F631 C63 C64 118.8(11) .
C62 C63 C64 119.6(11) .
F641 C64 C65 121.8(11) .
F641 C64 C63 121.1(11) .
C65 C64 C63 117.1(11) .
F651 C65 C64 118.3(11) .
F651 C65 C66 120.0(11) .
C64 C65 C66 121.5(10) .
F661 C66 C65 116.3(10) .
F661 C66 C61 119.7(10) .
C65 C66 C61 124.0(10) .
C76 C71 C72 110.8(10) .
C76 C71 B1 128.1(10) .
C72 C71 B1 120.9(9) .
C73 C72 F721 117.7(10) .
C73 C72 C71 124.5(11) .
F721 C72 C71 117.8(10) .
C72 C73 F731 120.6(11) .
C72 C73 C74 119.6(11) .
F731 C73 C74 119.8(10) .
C75 C74 F741 118.3(12) .
C75 C74 C73 120.6(11) .
F741 C74 C73 121.1(11) .
F751 C75 C74 121.6(11) .
F751 C75 C76 121.0(11) .
C74 C75 C76 117.4(12) .
C75 C76 C71 127.0(11) .
C75 C76 F761 114.4(10) .
C71 C76 F761 118.6(10) .
C31 B1 C41 114.5(8) .
C31 B1 C61 102.7(9) .
C41 B1 C61 113.7(9) .
C31 B1 C71 112.2(9) .
C41 B1 C71 100.3(8) .
C61 B1 C71 114.1(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.725(8) .
Ni1 C1 1.882(11) .
Ni1 C2 1.914(10) .
N1 C11 1.297(12) .
N2 C1 1.356(14) .
N2 C4 1.371(14) .
N2 C21 1.494(16) .
N3 C1 1.321(13) .
N3 C5 1.407(15) .
N3 C3 1.442(14) .
N4 C2 1.378(13) .
N4 C6 1.383(13) .
N4 C3 1.475(12) .
N5 C2 1.331(11) .
N5 C7 1.391(14) .
N5 C51 1.485(14) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.404(19) .
C4 C40 1.472(14) .
C5 C50 1.543(14) .
C6 C7 1.338(16) .
C6 C60 1.482(16) .
C7 C70 1.518(15) .
C11 C16 1.436(13) .
C11 C12 1.446(14) .
C12 C13 1.334(13) .
C12 C121 1.493(13) .
C13 C14 1.416(13) .
C13 H13A 0.9500 .
C14 C14 1.385(13) 2_665
C14 C15 1.420(13) .
C15 C16 1.359(13) .
C15 H15A 0.9500 .
C16 C161 1.545(14) .
C21 C213 1.487(18) .
C21 C212 1.541(14) .
C21 C211 1.550(17) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C511 1.509(15) .
C51 C513 1.516(15) .
C51 C512 1.541(15) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C121 C126 1.353(13) .
C121 C122 1.381(14) .
C122 C123 1.391(13) .
C122 C130 1.544(14) .
C123 C124 1.374(13) .
C123 H12B 0.9500 .
C124 C125 1.382(14) .
C124 H12C 0.9500 .
C125 C126 1.414(13) .
C125 H12A 0.9500 .
C126 C127 1.502(14) .
C127 C129 1.515(14) .
C127 C128 1.524(14) .
C127 H12D 1.0000 .
C128 H12E 0.9800 .
C128 H12F 0.9800 .
C128 H12G 0.9800 .
C129 H12H 0.9800 .
C129 H12I 0.9800 .
C129 H12J 0.9800 .
C130 C131 1.521(14) .
C130 C132 1.543(15) .
C130 H13B 1.0000 .
C131 H13C 0.9800 .
C131 H13D 0.9800 .
C131 H13E 0.9800 .
C132 H13F 0.9800 .
C132 H13G 0.9800 .
C132 H13H 0.9800 .
C161 C162 1.350(14) .
C161 C166 1.431(13) .
C162 C163 1.366(13) .
C162 C170 1.533(14) .
C163 C164 1.371(14) .
C163 H16B 0.9500 .
C164 C165 1.350(15) .
C164 H16G 0.9500 .
C165 C166 1.378(14) .
C165 H16C 0.9500 .
C166 C167 1.495(15) .
C167 C169 1.514(14) .
C167 C168 1.595(14) .
C167 H16A 1.0000 .
C168 H16H 0.9800 .
C168 H16I 0.9800 .
C168 H16J 0.9800 .
C169 H16D 0.9800 .
C169 H16E 0.9800 .
C169 H16F 0.9800 .
C170 C172 1.520(15) .
C170 C171 1.520(15) .
C170 H17A 1.0000 .
C171 H17B 0.9800 .
C171 H17C 0.9800 .
C171 H17D 0.9800 .
C172 H17E 0.9800 .
C172 H17F 0.9800 .
C172 H17G 0.9800 .
C211 H21G 0.9800 .
C211 H21H 0.9800 .
C211 H21I 0.9800 .
C212 H21A 0.9800 .
C212 H21B 0.9800 .
C212 H21C 0.9800 .
C213 H21D 0.9800 .
C213 H21E 0.9800 .
C213 H21F 0.9800 .
C511 H51A 0.9800 .
C511 H51B 0.9800 .
C511 H51C 0.9800 .
C512 H51D 0.9800 .
C512 H51E 0.9800 .
C512 H51F 0.9800 .
C513 H51G 0.9800 .
C513 H51H 0.9800 .
C513 H51I 0.9800 .
F321 C32 1.377(11) .
F331 C33 1.360(12) .
F341 C34 1.372(12) .
F351 C35 1.354(12) .
F361 C36 1.348(13) .
F421 C42 1.352(12) .
F431 C43 1.332(13) .
F441 C44 1.386(13) .
F451 C45 1.394(13) .
F461 C46 1.376(12) .
F621 C62 1.365(11) .
F631 C63 1.351(12) .
F641 C64 1.330(12) .
F651 C65 1.337(11) .
F661 C66 1.349(11) .
F721 C72 1.350(11) .
F731 C73 1.359(12) .
F741 C74 1.347(12) .
F751 C75 1.319(13) .
F761 C76 1.402(11) .
C31 C32 1.357(14) .
C31 C36 1.403(14) .
C31 B1 1.629(13) .
C32 C33 1.400(14) .
C33 C34 1.328(14) .
C34 C35 1.318(14) .
C35 C36 1.327(15) .
C41 C42 1.392(15) .
C41 C46 1.395(15) .
C41 B1 1.638(13) .
C42 C43 1.336(15) .
C43 C44 1.373(17) .
C44 C45 1.345(16) .
C45 C46 1.388(16) .
C61 C62 1.372(13) .
C61 C66 1.392(13) .
C61 B1 1.652(13) .
C62 C63 1.365(15) .
C63 C64 1.394(15) .
C64 C65 1.352(14) .
C65 C66 1.360(14) .
C71 C76 1.373(14) .
C71 C72 1.402(13) .
C71 B1 1.687(13) .
C72 C73 1.344(14) .
C73 C74 1.360(16) .
C74 C75 1.336(15) .
C75 C76 1.367(15) .
