#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/48/1514840.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_1514840
loop_
_publ_author_name
'Laskowski, C. A.'
'Morello, G. R.'
'Saouma, C. T.'
'Cundari, T. R.'
'Hillhouse, G. L.'
_publ_section_title
;
 Single-electron oxidation of N-heterocyclic carbene-supported nickel
 amides yielding benzylic C--H activation
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              170
_journal_paper_doi               10.1039/c2sc21345a
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C197 H204 B2 F48 N6 Ni2 O4'
_chemical_formula_weight         3770.70
_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                102.291(2)
_cell_angle_beta                 106.901(2)
_cell_angle_gamma                105.812(2)
_cell_formula_units_Z            1
_cell_length_a                   14.7621(15)
_cell_length_b                   16.7885(17)
_cell_length_c                   21.465(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4644.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1008
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45508
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.9411
_exptl_absorpt_correction_T_min  0.8372
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Norton et. al.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1958
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1229
_refine_ls_number_reflns         16317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0860P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                11500
_reflns_number_total             16317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21345a.txt
_cod_data_source_block           8
_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               1514840
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 0.84154(3) 0.70967(2) 0.707688(17) 0.02004(12) Uani 1 1 d .
C13 C 0.9943(2) 0.9835(2) 0.89331(16) 0.0297(7) Uani 1 1 d .
H13A H 1.0095 1.0365 0.8826 0.036 Uiso 1 1 calc R
C11 C 0.8861(2) 0.83713(18) 0.86836(14) 0.0237(6) Uani 1 1 d .
C12 C 0.9038(2) 0.91449(18) 0.85122(15) 0.0251(7) Uani 1 1 d .
C121 C 0.8302(2) 0.9267(2) 0.79159(16) 0.0312(7) Uani 1 1 d .
H12A H 0.7767 0.8684 0.7629 0.037 Uiso 1 1 calc R
C122 C 0.8826(3) 0.9624(2) 0.74688(17) 0.0412(8) Uani 1 1 d .
H12B H 0.9117 0.9214 0.7284 0.062 Uiso 1 1 calc R
H12C H 0.9367 1.0189 0.7744 0.062 Uiso 1 1 calc R
H12D H 0.8332 0.9700 0.7089 0.062 Uiso 1 1 calc R
C16 C 0.9529(2) 0.82799(19) 0.92552(15) 0.0266(7) Uani 1 1 d .
C15 C 1.0413(2) 0.8999(2) 0.96569(15) 0.0289(7) Uani 1 1 d .
H15A H 1.0884 0.8959 1.0048 0.035 Uiso 1 1 calc R
N3 N 0.92086(19) 0.72188(18) 0.64668(12) 0.0242(6) Uani 1 1 d .
N2 N 0.67542(17) 0.64402(15) 0.75718(12) 0.0234(5) Uani 1 1 d .
N1 N 0.79096(17) 0.76457(15) 0.82827(12) 0.0231(5) Uani 1 1 d .
C21 C 0.6215(2) 0.55953(18) 0.70470(15) 0.0239(6) Uani 1 1 d .
C3 C 0.6437(2) 0.6693(2) 0.81000(15) 0.0317(7) Uani 1 1 d .
H3A H 0.5826 0.6388 0.8144 0.038 Uiso 1 1 calc R
C1 C 0.7673(2) 0.70352(18) 0.76681(14) 0.0207(6) Uani 1 1 d .
C31 C 0.8820(2) 0.67985(18) 0.57278(14) 0.0236(7) Uani 1 1 d .
C32 C 0.8171(2) 0.70868(18) 0.52924(14) 0.0250(7) Uani 1 1 d .
C41 C 0.7737(2) 0.77342(19) 0.55567(15) 0.0268(7) Uani 1 1 d .
C42 C 0.7237(2) 0.75755(19) 0.60074(14) 0.0255(7) Uani 1 1 d .
C421 C 0.7206(2) 0.6838(2) 0.62927(15) 0.0232(6) Uani 1 1 d .
C46 C 0.7724(2) 0.8441(2) 0.53045(16) 0.0342(8) Uani 1 1 d .
C45 C 0.7193(3) 0.8954(2) 0.54963(16) 0.0391(8) Uani 1 1 d .
H45A H 0.7194 0.9436 0.5331 0.047 Uiso 1 1 calc R
C61 C 0.4672(2) 0.21295(19) 0.83968(14) 0.0264(7) Uani 1 1 d .
O1 O 0.97905(14) 0.73612(12) 0.78309(10) 0.0263(5) Uani 1 1 d .
C71 C 0.6302(2) 0.20791(18) 0.80739(15) 0.0261(7) Uani 1 1 d .
C81 C 0.6386(2) 0.27389(18) 0.94044(15) 0.0247(7) Uani 1 1 d .
C91 C 0.5627(2) 0.10052(18) 0.86812(15) 0.0253(7) Uani 1 1 d .
B1 B 0.5773(3) 0.2002(2) 0.86445(17) 0.0265(8) Uani 1 1 d .
C2 C 0.7147(2) 0.7447(2) 0.85385(16) 0.0327(7) Uani 1 1 d .
H2A H 0.7131 0.7783 0.8949 0.039 Uiso 1 1 calc R
C96 C 0.6086(2) 0.08115(19) 0.92649(16) 0.0267(7) Uani 1 1 d .
H96A H 0.6496 0.1276 0.9680 0.032 Uiso 1 1 calc R
C94 C 0.5390(2) -0.0736(2) 0.86622(16) 0.0309(7) Uani 1 1 d .
H94A H 0.5308 -0.1319 0.8656 0.037 Uiso 1 1 calc R
C92 C 0.5045(2) 0.02895(19) 0.80867(16) 0.0282(7) Uani 1 1 d .
H92A H 0.4712 0.0391 0.7677 0.034 Uiso 1 1 calc R
C95 C 0.5963(2) -0.00479(19) 0.92580(16) 0.0268(7) Uani 1 1 d .
C93 C 0.4936(2) -0.05584(19) 0.80723(16) 0.0302(7) Uani 1 1 d .
C66 C 0.3823(2) 0.16420(19) 0.84877(15) 0.0278(7) Uani 1 1 d .
H66A H 0.3843 0.1157 0.8645 0.033 Uiso 1 1 calc R
C63 C 0.3708(2) 0.3008(2) 0.79902(15) 0.0330(8) Uani 1 1 d .
C62 C 0.4585(2) 0.2821(2) 0.81421(15) 0.0313(7) Uani 1 1 d .
H62A H 0.5148 0.3172 0.8073 0.038 Uiso 1 1 calc R
C64 C 0.2877(2) 0.2524(2) 0.80990(15) 0.0344(8) Uani 1 1 d .
H64A H 0.2276 0.2657 0.8000 0.041 Uiso 1 1 calc R
C65 C 0.2944(2) 0.1841(2) 0.83556(15) 0.0321(7) Uani 1 1 d .
C72 C 0.7336(2) 0.22283(19) 0.82215(16) 0.0286(7) Uani 1 1 d .
H72A H 0.7767 0.2354 0.8683 0.034 Uiso 1 1 calc R
C76 C 0.5715(2) 0.18816(19) 0.73835(16) 0.0336(8) Uani 1 1 d .
H76A H 0.5012 0.1782 0.7259 0.040 Uiso 1 1 calc R
C75 C 0.6112(3) 0.1823(2) 0.68690(16) 0.0374(8) Uani 1 1 d .
C73 C 0.7751(2) 0.2199(2) 0.77163(17) 0.0338(8) Uani 1 1 d .
C74 C 0.7135(3) 0.1991(2) 0.70308(17) 0.0391(8) Uani 1 1 d .
H74A H 0.7413 0.1964 0.6683 0.047 Uiso 1 1 calc R
C84 C 0.7216(2) 0.40253(19) 1.07220(16) 0.0311(7) Uani 1 1 d .
H84A H 0.7491 0.4456 1.1161 0.037 Uiso 1 1 calc R
C85 C 0.7656(2) 0.41114(19) 1.02425(15) 0.0297(7) Uani 1 1 d .
C86 C 0.7246(2) 0.34842(19) 0.95921(15) 0.0268(7) Uani 1 1 d .
H86A H 0.7559 0.3566 0.9270 0.032 Uiso 1 1 calc R
C82 C 0.5969(2) 0.26695(18) 0.99097(15) 0.0264(7) Uani 1 1 d .
H82A H 0.5391 0.2170 0.9808 0.032 Uiso 1 1 calc R
C83 C 0.6360(2) 0.32917(19) 1.05472(15) 0.0287(7) Uani 1 1 d .
C651 C 0.2092(3) 0.1330(2) 0.85217(18) 0.0421(9) Uani 1 1 d .
C831 C 0.5888(3) 0.3163(2) 1.10641(17) 0.0404(8) Uani 1 1 d .
C851 C 0.8599(3) 0.4886(2) 1.04399(17) 0.0392(8) Uani 1 1 d .
C731 C 0.8861(3) 0.2393(3) 0.7905(2) 0.0458(9) Uani 1 1 d .
C751 C 0.5419(3) 0.1567(3) 0.6146(2) 0.0564(11) Uani 1 1 d .
F652 F 0.18525(18) 0.04701(14) 0.82766(14) 0.0717(7) Uani 1 1 d .
F651 F 0.23182(16) 0.15050(17) 0.91919(11) 0.0658(7) Uani 1 1 d .
F653 F 0.12427(15) 0.14913(17) 0.82844(12) 0.0685(7) Uani 1 1 d .
F851 F 0.93943(15) 0.48313(14) 1.08905(12) 0.0637(6) Uani 1 1 d .
F852 F 0.8862(2) 0.50114(18) 0.99281(12) 0.1063(12) Uani 1 1 d .
F831 F 0.62781(17) 0.27291(19) 1.14478(12) 0.0787(8) Uani 1 1 d .
F732 F 0.92933(18) 0.30181(17) 0.76863(16) 0.0859(9) Uani 1 1 d .
F731 F 0.9349(5) 0.2437(14) 0.8512(5) 0.117(5) Uani 0.73(3) 1 d P
F951 F 0.68365(15) -0.08604(12) 0.97723(11) 0.0520(6) Uani 1 1 d .
C951 C 0.6435(2) -0.0242(2) 0.98951(18) 0.0366(8) Uani 1 1 d .
C44 C 0.6663(3) 0.8789(2) 0.59178(16) 0.0376(8) Uani 1 1 d .
C43 C 0.6703(2) 0.8105(2) 0.61718(15) 0.0299(7) Uani 1 1 d .
H43A H 0.6353 0.7991 0.6470 0.036 Uiso 1 1 calc R
C34 C 0.8220(2) 0.6079(2) 0.43230(16) 0.0325(7) Uani 1 1 d .
H34A H 0.8039 0.5853 0.3841 0.039 Uiso 1 1 calc R
C35 C 0.8821(2) 0.5777(2) 0.47608(15) 0.0320(7) Uani 1 1 d .
H35A H 0.9037 0.5328 0.4577 0.038 Uiso 1 1 calc R
C33 C 0.7880(2) 0.67114(19) 0.45898(15) 0.0293(7) Uani 1 1 d .
H33A H 0.7435 0.6895 0.4284 0.035 Uiso 1 1 calc R
C36 C 0.9118(2) 0.61180(19) 0.54677(15) 0.0283(7) Uani 1 1 d .
C51 C 0.9703(2) 0.5737(2) 0.59345(15) 0.0299(7) Uani 1 1 d .
C54 C 1.0769(3) 0.5022(2) 0.68269(16) 0.0397(9) Uani 1 1 d .
C52 C 0.9181(2) 0.4985(2) 0.60523(15) 0.0318(8) Uani 1 1 d .
C53 C 0.9722(2) 0.4637(2) 0.64927(16) 0.0367(8) Uani 1 1 d .
H53A H 0.9369 0.4125 0.6568 0.044 Uiso 1 1 calc R
C55 C 1.1276(3) 0.5751(2) 0.66933(16) 0.0407(9) Uani 1 1 d .
H55A H 1.1991 0.6017 0.6918 0.049 Uiso 1 1 calc R
C56 C 1.0765(2) 0.6104(2) 0.62393(15) 0.0340(8) Uani 1 1 d .
C521 C 0.8041(2) 0.4560(2) 0.57136(18) 0.0421(9) Uani 1 1 d .
H52A H 0.7815 0.4026 0.5831 0.063 Uiso 1 1 calc R
H52B H 0.7841 0.4415 0.5214 0.063 Uiso 1 1 calc R
H52C H 0.7727 0.4964 0.5876 0.063 Uiso 1 1 calc R
C541 C 1.1321(3) 0.4652(3) 0.73359(17) 0.0528(11) Uani 1 1 d .
H54A H 1.2047 0.5001 0.7530 0.079 Uiso 1 1 calc R
H54B H 1.1217 0.4047 0.7102 0.079 Uiso 1 1 calc R
H54C H 1.1055 0.4668 0.7705 0.079 Uiso 1 1 calc R
C161 C 0.9318(2) 0.7458(2) 0.94683(16) 0.0325(7) Uani 1 1 d .
H16A H 0.8768 0.6970 0.9069 0.039 Uiso 1 1 calc R
C162 C 1.0239(3) 0.7188(2) 0.96802(17) 0.0409(9) Uani 1 1 d .
H16B H 1.0521 0.7151 0.9319 0.061 Uiso 1 1 calc R
H16C H 1.0034 0.6617 0.9749 0.061 Uiso 1 1 calc R
H16D H 1.0753 0.7622 1.0109 0.061 Uiso 1 1 calc R
C123 C 0.7785(3) 0.9872(3) 0.8183(2) 0.0569(11) Uani 1 1 d .
H12E H 0.7424 0.9615 0.8452 0.085 Uiso 1 1 calc R
H12F H 0.7303 0.9941 0.7794 0.085 Uiso 1 1 calc R
H12G H 0.8299 1.0443 0.8475 0.085 Uiso 1 1 calc R
C23 C 0.4795(2) 0.4637(2) 0.60461(16) 0.0329(7) Uani 1 1 d .
H23A H 0.4175 0.4526 0.5687 0.039 Uiso 1 1 calc R
C25 C 0.6063(2) 0.4120(2) 0.66067(17) 0.0380(8) Uani 1 1 d .
H25A H 0.6310 0.3656 0.6629 0.046 Uiso 1 1 calc R
C26 C 0.6603(2) 0.49352(19) 0.71116(16) 0.0292(7) Uani 1 1 d .
C24 C 0.5179(2) 0.3977(2) 0.60768(17) 0.0375(8) Uani 1 1 d .
H24A H 0.4833 0.3422 0.5732 0.045 Uiso 1 1 calc R
C22 C 0.5299(2) 0.54569(19) 0.65301(15) 0.0271(7) Uani 1 1 d .
C261 C 0.7521(2) 0.5056(2) 0.77215(16) 0.0344(8) Uani 1 1 d .
H26A H 0.7942 0.5692 0.7917 0.041 Uiso 1 1 calc R
C221 C 0.4839(2) 0.6166(2) 0.64970(17) 0.0331(8) Uani 1 1 d .
H22A H 0.5374 0.6739 0.6806 0.040 Uiso 1 1 calc R
C222 C 0.3964(2) 0.5991(2) 0.6761(2) 0.0497(10) Uani 1 1 d .
H22B H 0.4215 0.5971 0.7230 0.075 Uiso 1 1 calc R
H22C H 0.3429 0.5432 0.6463 0.075 Uiso 1 1 calc R
H22D H 0.3688 0.6460 0.6756 0.075 Uiso 1 1 calc R
C314 C 1.1530(2) 0.7871(2) 0.79968(16) 0.0366(8) Uani 1 1 d .
H31A H 1.2194 0.8323 0.8308 0.044 Uiso 1 1 calc R
H31B H 1.1522 0.7720 0.7523 0.044 Uiso 1 1 calc R
C313 C 1.1311(2) 0.7069(2) 0.82299(16) 0.0378(8) Uani 1 1 d .
H31C H 1.1544 0.7234 0.8737 0.045 Uiso 1 1 calc R
H31D H 1.1639 0.6672 0.8064 0.045 Uiso 1 1 calc R
C312 C 1.0161(2) 0.6650(2) 0.78987(16) 0.0320(7) Uani 1 1 d .
H31E H 0.9955 0.6218 0.7443 0.038 Uiso 1 1 calc R
H31F H 0.9887 0.6350 0.8190 0.038 Uiso 1 1 calc R
C315 C 1.0663(2) 0.8173(2) 0.80341(16) 0.0318(7) Uani 1 1 d .
H31G H 1.0819 0.8540 0.8506 0.038 Uiso 1 1 calc R
H31H H 1.0525 0.8511 0.7716 0.038 Uiso 1 1 calc R
C14 C 1.0620(2) 0.9771(2) 0.94988(15) 0.0289(7) Uani 1 1 d .
H14A H 1.1226 1.0253 0.9779 0.035 Uiso 1 1 calc R
C631 C 0.3634(3) 0.3737(3) 0.7699(2) 0.0488(10) Uani 1 1 d .
C931 C 0.4346(3) -0.1304(2) 0.74229(18) 0.0399(8) Uani 1 1 d .
F932 F 0.3950(2) -0.10701(13) 0.68849(10) 0.0693(7) Uani 1 1 d .
F933 F 0.35750(16) -0.19035(13) 0.74687(10) 0.0573(6) Uani 1 1 d .
F931 F 0.49092(18) -0.17434(15) 0.72439(13) 0.0749(7) Uani 1 1 d .
F953 F 0.71870(15) 0.04527(12) 1.03859(9) 0.0468(5) Uani 1 1 d .
F952 F 0.57626(16) -0.05546(15) 1.01655(11) 0.0611(6) Uani 1 1 d .
F631 F 0.3239(2) 0.42439(15) 0.80208(13) 0.0733(7) Uani 1 1 d .
F632 F 0.45216(19) 0.42797(17) 0.77617(15) 0.0846(9) Uani 1 1 d .
F633 F 0.3026(2) 0.34504(17) 0.70583(12) 0.0897(9) Uani 1 1 d .
F833 F 0.49003(15) 0.27059(14) 1.07936(10) 0.0523(5) Uani 1 1 d .
F832 F 0.5993(2) 0.39074(15) 1.14958(13) 0.0908(10) Uani 1 1 d .
F853 F 0.85325(18) 0.56242(14) 1.07567(16) 0.0900(9) Uani 1 1 d .
F733 F 0.9068(2) 0.17439(18) 0.7587(2) 0.1150(12) Uani 1 1 d .
F752 F 0.4716(2) 0.19186(16) 0.60618(11) 0.0824(9) Uani 1 1 d .
F753 F 0.4869(3) 0.07406(18) 0.58898(15) 0.1457(19) Uani 1 1 d .
F751 F 0.5812(5) 0.1306(16) 0.5699(3) 0.094(7) Uani 0.395(18) 1 d P
C561 C 1.1341(3) 0.6854(2) 0.60529(18) 0.0474(10) Uani 1 1 d .
H56A H 1.2051 0.7102 0.6370 0.071 Uiso 1 1 calc R
H56B H 1.1037 0.7304 0.6086 0.071 Uiso 1 1 calc R
H56C H 1.1309 0.6639 0.5582 0.071 Uiso 1 1 calc R
C461 C 0.8262(3) 0.8669(2) 0.48290(18) 0.0494(10) Uani 1 1 d .
H46A H 0.8527 0.9304 0.4934 0.074 Uiso 1 1 calc R
H46B H 0.7784 0.8399 0.4352 0.074 Uiso 1 1 calc R
H46C H 0.8824 0.8451 0.4893 0.074 Uiso 1 1 calc R
C223 C 0.4467(3) 0.6227(2) 0.57685(18) 0.0480(10) Uani 1 1 d .
H22E H 0.5021 0.6303 0.5596 0.072 Uiso 1 1 calc R
H22F H 0.4245 0.6727 0.5778 0.072 Uiso 1 1 calc R
H22G H 0.3898 0.5690 0.5466 0.072 Uiso 1 1 calc R
C441 C 0.6090(3) 0.9355(3) 0.6108(2) 0.0543(11) Uani 1 1 d .
H44A H 0.5629 0.9064 0.6306 0.081 Uiso 1 1 calc R
H44B H 0.5699 0.9455 0.5696 0.081 Uiso 1 1 calc R
H44C H 0.6570 0.9917 0.6445 0.081 Uiso 1 1 calc R
C163 C 0.8946(3) 0.7592(2) 1.00663(18) 0.0446(9) Uani 1 1 d .
H16E H 0.8764 0.7047 1.0176 0.067 Uiso 1 1 calc R
H16F H 0.8350 0.7762 0.9935 0.067 Uiso 1 1 calc R
H16G H 0.9486 0.8053 1.0469 0.067 Uiso 1 1 calc R
C263 C 0.8186(3) 0.4571(2) 0.7548(2) 0.0617(12) Uani 1 1 d .
H26B H 0.8383 0.4731 0.7180 0.093 Uiso 1 1 calc R
H26C H 0.7812 0.3941 0.7395 0.093 Uiso 1 1 calc R
H26D H 0.8796 0.4726 0.7955 0.093 Uiso 1 1 calc R
C262 C 0.7171(3) 0.4783(4) 0.8274(2) 0.0870(17) Uani 1 1 d .
H26E H 0.7760 0.4961 0.8700 0.130 Uiso 1 1 calc R
H26F H 0.6830 0.4148 0.8119 0.130 Uiso 1 1 calc R
H26G H 0.6700 0.5067 0.8358 0.130 Uiso 1 1 calc R
O999 O 0.0712(2) 0.89968(18) 0.66973(16) 0.0735(9) Uani 1 1 d .
C998 C 0.2099(4) 1.0034(3) 0.6624(2) 0.0748(14) Uani 1 1 d .
H99A H 0.2480 1.0578 0.7018 0.090 Uiso 1 1 calc R
H99B H 0.2518 0.9960 0.6346 0.090 Uiso 1 1 calc R
C999 C 0.1789(4) 0.9257(3) 0.6859(3) 0.0794(14) Uani 1 1 d .
H99C H 0.1953 0.8774 0.6620 0.095 Uiso 1 1 calc R
H99D H 0.2153 0.9412 0.7360 0.095 Uiso 1 1 calc R
C996 C 0.0392(4) 0.9634(4) 0.6479(3) 0.0843(15) Uani 1 1 d .
H99E H 0.0388 1.0070 0.6869 0.101 Uiso 1 1 calc R
H99F H -0.0301 0.9366 0.6122 0.101 Uiso 1 1 calc R
C886 C 0.9392(6) 0.1445(5) 0.5988(4) 0.136(3) Uani 1 1 d .
H88A H 0.9466 0.1001 0.5639 0.164 Uiso 1 1 calc R
H88B H 0.9034 0.1145 0.6246 0.164 Uiso 1 1 calc R
C887 C 0.8839(7) 0.1930(5) 0.5665(4) 0.141(3) Uani 1 1 d .
H88C H 0.8818 0.2395 0.6026 0.169 Uiso 1 1 calc R
H88D H 0.9207 0.2216 0.5407 0.169 Uiso 1 1 calc R
C997 C 0.1107(5) 1.0041(5) 0.6202(4) 0.133(3) Uani 1 1 d .
H99G H 0.1140 1.0647 0.6237 0.160 Uiso 1 1 calc R
H99H H 0.0910 0.9709 0.5714 0.160 Uiso 1 1 calc R
C888 C 0.7841(6) 0.1408(6) 0.5215(4) 0.141(3) Uani 1 1 d .
H88E H 0.7489 0.1118 0.5479 0.169 Uiso 1 1 calc R
H88F H 0.7876 0.0944 0.4861 0.169 Uiso 1 1 calc R
C885 C 1.0392(7) 0.2090(5) 0.6458(5) 0.200(5) Uani 1 1 d .
H88G H 1.0796 0.1797 0.6701 0.300 Uiso 1 1 calc R
H88H H 1.0305 0.2533 0.6791 0.300 Uiso 1 1 calc R
H88I H 1.0742 0.2371 0.6194 0.300 Uiso 1 1 calc R
C889 C 0.7202(8) 0.1844(6) 0.4858(4) 0.176(4) Uani 1 1 d .
H88J H 0.6495 0.1442 0.4641 0.263 Uiso 1 1 calc R
H88K H 0.7439 0.2008 0.4506 0.263 Uiso 1 1 calc R
H88L H 0.7249 0.2368 0.5191 0.263 Uiso 1 1 calc R
C777 C 0.5000 0.5000 1.0000 0.111(3) Uani 1 2 d S
C779 C 0.6433(5) 0.5965(6) 0.9782(4) 0.139(3) Uani 1 1 d .
C778 C 0.5789(7) 0.5705(6) 1.0174(5) 0.069(4) Uani 0.542(14) 1 d P
C776 C 0.5623(7) 0.5230(7) 0.9617(5) 0.059(4) Uani 0.458(14) 1 d P
H1 H 0.945(3) 0.778(2) 0.6554(17) 0.041(10) Uiso 1 1 d .
H3 H 0.664(2) 0.6699(18) 0.6431(14) 0.026(8) Uiso 1 1 d .
H4 H 0.725(2) 0.6310(18) 0.5994(14) 0.019(7) Uiso 1 1 d .
H2 H 0.970(2) 0.7041(18) 0.6666(14) 0.023(8) Uiso 1 1 d .
F734 F 0.9368(11) 0.3024(15) 0.8521(12) 0.074(8) Uani 0.27(3) 1 d P
F754 F 0.5856(4) 0.2034(7) 0.5779(3) 0.079(3) Uani 0.605(18) 1 d P
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'
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
C1 Ni1 C421 91.74(12) . .
C1 Ni1 N3 177.44(12) . .
C421 Ni1 N3 88.40(12) . .
C1 Ni1 O1 95.05(10) . .
C421 Ni1 O1 173.17(11) . .
N3 Ni1 O1 84.86(9) . .
C14 C13 C12 122.0(3) . .
C16 C11 C12 123.0(3) . .
C16 C11 N1 117.7(3) . .
C12 C11 N1 119.1(3) . .
C13 C12 C11 116.8(3) . .
C13 C12 C121 119.6(3) . .
C11 C12 C121 123.6(3) . .
C12 C121 C122 111.4(3) . .
C12 C121 C123 110.0(3) . .
C122 C121 C123 110.8(3) . .
C15 C16 C11 117.1(3) . .
C15 C16 C161 119.4(3) . .
C11 C16 C161 123.5(3) . .
C14 C15 C16 121.5(3) . .
C31 N3 Ni1 126.04(19) . .
C1 N2 C3 111.2(2) . .
C1 N2 C21 126.8(2) . .
C3 N2 C21 121.5(2) . .
C1 N1 C2 111.2(2) . .
C1 N1 C11 127.5(2) . .
C2 N1 C11 121.1(2) . .
C26 C21 C22 122.9(3) . .
C26 C21 N2 117.7(3) . .
C22 C21 N2 119.3(2) . .
C2 C3 N2 107.3(3) . .
N1 C1 N2 103.2(2) . .
N1 C1 Ni1 126.3(2) . .
N2 C1 Ni1 130.2(2) . .
C32 C31 C36 121.3(3) . .
C32 C31 N3 119.7(3) . .
C36 C31 N3 119.0(3) . .
C33 C32 C31 117.7(3) . .
C33 C32 C41 119.8(3) . .
C31 C32 C41 122.4(2) . .
C42 C41 C46 119.5(3) . .
C42 C41 C32 118.9(3) . .
C46 C41 C32 121.2(3) . .
C43 C42 C41 118.8(3) . .
C43 C42 C421 118.2(3) . .
C41 C42 C421 123.0(3) . .
C42 C421 Ni1 112.7(2) . .
C45 C46 C41 119.0(3) . .
C45 C46 C461 118.1(3) . .
C41 C46 C461 122.9(3) . .
C44 C45 C46 122.4(3) . .
C66 C61 C62 116.2(3) . .
C66 C61 B1 123.6(3) . .
C62 C61 B1 119.8(3) . .
C312 O1 C315 108.9(2) . .
C312 O1 Ni1 119.21(17) . .
C315 O1 Ni1 122.82(17) . .
C76 C71 C72 115.4(3) . .
C76 C71 B1 121.0(3) . .
C72 C71 B1 123.1(3) . .
C86 C81 C82 115.5(3) . .
C86 C81 B1 126.6(3) . .
C82 C81 B1 117.7(3) . .
C96 C91 C92 115.8(3) . .
C96 C91 B1 124.5(3) . .
C92 C91 B1 119.6(3) . .
C81 B1 C71 116.5(3) . .
C81 B1 C61 102.9(2) . .
C71 B1 C61 111.0(2) . .
C81 B1 C91 111.9(2) . .
C71 B1 C91 103.9(2) . .
C61 B1 C91 110.8(2) . .
C3 C2 N1 107.1(3) . .
C91 C96 C95 121.9(3) . .
C95 C94 C93 118.5(3) . .
C93 C92 C91 122.6(3) . .
C94 C95 C96 120.6(3) . .
C94 C95 C951 118.4(3) . .
C96 C95 C951 121.0(3) . .
C92 C93 C94 120.5(3) . .
C92 C93 C931 121.2(3) . .
C94 C93 C931 118.3(3) . .
C61 C66 C65 122.2(3) . .
C62 C63 C64 120.7(3) . .
C62 C63 C631 120.5(3) . .
C64 C63 C631 118.8(3) . .
C63 C62 C61 122.1(3) . .
C63 C64 C65 118.6(3) . .
C64 C65 C66 120.2(3) . .
C64 C65 C651 120.8(3) . .
C66 C65 C651 118.9(3) . .
C73 C72 C71 122.3(3) . .
C75 C76 C71 123.0(3) . .
C74 C75 C76 120.3(3) . .
C74 C75 C751 120.6(3) . .
C76 C75 C751 119.0(3) . .
C72 C73 C74 120.4(3) . .
C72 C73 C731 120.1(3) . .
C74 C73 C731 119.5(3) . .
C75 C74 C73 118.5(3) . .
C85 C84 C83 118.3(3) . .
C84 C85 C86 121.0(3) . .
C84 C85 C851 118.3(3) . .
C86 C85 C851 120.7(3) . .
C85 C86 C81 121.7(3) . .
C83 C82 C81 123.1(3) . .
C82 C83 C84 120.3(3) . .
C82 C83 C831 120.0(3) . .
C84 C83 C831 119.6(3) . .
F651 C651 F652 105.3(3) . .
F651 C651 F653 105.6(3) . .
F652 C651 F653 106.9(3) . .
F651 C651 C65 112.2(3) . .
F652 C651 C65 112.8(3) . .
F653 C651 C65 113.3(3) . .
F831 C831 F833 104.5(3) . .
F831 C831 F832 106.2(3) . .
F833 C831 F832 105.4(3) . .
F831 C831 C83 112.6(3) . .
F833 C831 C83 114.2(3) . .
F832 C831 C83 113.2(3) . .
F852 C851 F853 106.8(3) . .
F852 C851 F851 106.2(3) . .
F853 C851 F851 103.7(3) . .
F852 C851 C85 114.6(3) . .
F853 C851 C85 112.7(3) . .
F851 C851 C85 112.1(3) . .
F731 C731 F733 96.9(9) . .
F731 C731 F732 115.5(8) . .
F733 C731 F732 100.4(3) . .
F731 C731 F734 43.5(8) . .
F733 C731 F734 132.5(12) . .
F732 C731 F734 82.4(13) . .
F731 C731 C73 116.2(4) . .
F733 C731 C73 112.8(3) . .
F732 C731 C73 112.8(3) . .
F734 C731 C73 109.3(7) . .
F753 C751 F752 101.2(4) . .
F753 C751 F751 79.3(9) . .
F752 C751 F751 127.8(8) . .
F753 C751 F754 123.1(5) . .
F752 C751 F754 90.7(5) . .
F751 C751 F754 51.5(7) . .
F753 C751 C75 113.2(4) . .
F752 C751 C75 113.9(3) . .
F751 C751 C75 113.4(5) . .
F754 C751 C75 111.7(4) . .
C731 F732 F734 49.6(6) . .
F734 F731 C731 72.8(11) . .
F952 C951 F953 107.5(3) . .
F952 C951 F951 105.1(3) . .
F953 C951 F951 106.2(3) . .
F952 C951 C95 112.3(3) . .
F953 C951 C95 113.4(3) . .
F951 C951 C95 111.7(3) . .
C43 C44 C45 117.8(3) . .
C43 C44 C441 121.4(3) . .
C45 C44 C441 120.8(3) . .
C44 C43 C42 122.5(3) . .
C35 C34 C33 119.4(3) . .
C34 C35 C36 121.1(3) . .
C34 C33 C32 121.8(3) . .
C35 C36 C31 118.5(3) . .
C35 C36 C51 120.4(3) . .
C31 C36 C51 121.0(3) . .
C56 C51 C52 119.8(3) . .
C56 C51 C36 121.0(3) . .
C52 C51 C36 119.2(3) . .
C55 C54 C53 118.6(3) . .
C55 C54 C541 121.8(3) . .
C53 C54 C541 119.7(4) . .
C53 C52 C51 119.3(3) . .
C53 C52 C521 119.8(3) . .
C51 C52 C521 120.9(3) . .
C52 C53 C54 121.5(3) . .
C54 C55 C56 121.7(3) . .
C55 C56 C51 119.1(3) . .
C55 C56 C561 120.8(3) . .
C51 C56 C561 120.0(3) . .
C162 C161 C16 113.3(3) . .
C162 C161 C163 108.6(3) . .
C16 C161 C163 110.1(2) . .
C24 C23 C22 121.0(3) . .
C24 C25 C26 121.3(3) . .
C21 C26 C25 116.9(3) . .
C21 C26 C261 122.7(3) . .
C25 C26 C261 120.3(3) . .
C23 C24 C25 120.2(3) . .
C23 C22 C21 117.7(3) . .
C23 C22 C221 119.8(3) . .
C21 C22 C221 122.5(3) . .
C263 C261 C26 114.2(3) . .
C263 C261 C262 110.1(3) . .
C26 C261 C262 109.2(3) . .
C22 C221 C223 112.1(3) . .
C22 C221 C222 109.7(3) . .
C223 C221 C222 110.3(3) . .
C315 C314 C313 102.2(3) . .
C314 C313 C312 102.7(3) . .
O1 C312 C313 106.0(3) . .
O1 C315 C314 104.7(2) . .
C13 C14 C15 119.6(3) . .
F633 C631 F632 109.1(3) . .
F633 C631 F631 104.5(3) . .
F632 C631 F631 104.7(3) . .
F633 C631 C63 112.3(3) . .
F632 C631 C63 113.9(3) . .
F631 C631 C63 111.6(3) . .
F932 C931 F931 105.5(3) . .
F932 C931 F933 106.5(3) . .
F931 C931 F933 104.8(3) . .
F932 C931 C93 114.0(3) . .
F931 C931 C93 112.4(3) . .
F933 C931 C93 112.9(3) . .
C751 F753 F751 50.8(7) . .
F754 F751 C751 67.5(10) . .
F754 F751 F753 111.2(9) . .
C751 F751 F753 49.9(4) . .
C996 O999 C999 108.1(3) . .
C997 C998 C999 102.4(4) . .
O999 C999 C998 107.2(4) . .
O999 C996 C997 106.0(5) . .
C887 C886 C885 106.0(8) . .
C888 C887 C886 113.3(8) . .
C996 C997 C998 105.6(4) . .
C887 C888 C889 117.7(9) . .
C778 C777 C778 180.0(13) 2_667 .
C778 C777 C776 51.8(5) 2_667 2_667
C778 C777 C776 128.2(5) . 2_667
C778 C777 C776 128.2(5) 2_667 .
C778 C777 C776 51.8(5) . .
C776 C777 C776 180.000(6) 2_667 .
C776 C779 C778 49.8(5) . .
C776 C778 C777 69.6(7) . .
C776 C778 C779 59.6(7) . .
C777 C778 C779 129.2(8) . .
C778 C776 C779 70.5(8) . .
C778 C776 C777 58.6(7) . .
C779 C776 C777 129.1(9) . .
F731 F734 C731 63.6(7) . .
F731 F734 F732 102.6(13) . .
C731 F734 F732 48.1(8) . .
F751 F754 C751 61.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C1 1.904(3) .
Ni1 C421 1.931(3) .
Ni1 N3 2.001(2) .
Ni1 O1 2.0567(19) .
C13 C14 1.376(4) .
C13 C12 1.397(4) .
C11 C16 1.401(4) .
C11 C12 1.402(4) .
C11 N1 1.454(4) .
C12 C121 1.512(4) .
C121 C122 1.517(4) .
C121 C123 1.540(5) .
C16 C15 1.396(4) .
C16 C161 1.525(4) .
C15 C14 1.384(4) .
N3 C31 1.455(4) .
N2 C1 1.375(4) .
N2 C3 1.377(4) .
N2 C21 1.448(4) .
N1 C1 1.369(3) .
N1 C2 1.384(4) .
C21 C26 1.393(4) .
C21 C22 1.400(4) .
C3 C2 1.335(4) .
C31 C32 1.397(4) .
C31 C36 1.398(4) .
C32 C33 1.388(4) .
C32 C41 1.497(4) .
C41 C42 1.403(4) .
C41 C46 1.407(4) .
C42 C43 1.396(4) .
C42 C421 1.490(4) .
C46 C45 1.390(4) .
C46 C461 1.514(4) .
C45 C44 1.380(5) .
C61 C66 1.389(4) .
C61 C62 1.406(4) .
C61 B1 1.644(4) .
O1 C312 1.460(3) .
O1 C315 1.473(3) .
C71 C76 1.394(4) .
C71 C72 1.403(4) .
C71 B1 1.641(5) .
C81 C86 1.401(4) .
C81 C82 1.403(4) .
C81 B1 1.638(4) .
C91 C96 1.391(4) .
C91 C92 1.399(4) .
C91 B1 1.651(4) .
C96 C95 1.401(4) .
C94 C95 1.376(4) .
C94 C93 1.384(4) .
C92 C93 1.381(4) .
C95 C951 1.490(4) .
C93 C931 1.492(4) .
C66 C65 1.393(4) .
C63 C62 1.378(4) .
C63 C64 1.387(4) .
C63 C631 1.503(5) .
C64 C65 1.388(4) .
C65 C651 1.499(5) .
C72 C73 1.391(4) .
C76 C75 1.391(4) .
C75 C74 1.378(5) .
C75 C751 1.482(5) .
C73 C74 1.394(5) .
C73 C731 1.491(5) .
C84 C85 1.380(4) .
C84 C83 1.391(4) .
C85 C86 1.400(4) .
C85 C851 1.498(4) .
C82 C83 1.379(4) .
C83 C831 1.494(4) .
C651 F651 1.324(4) .
C651 F652 1.333(4) .
C651 F653 1.333(4) .
C831 F831 1.322(4) .
C831 F833 1.327(4) .
C831 F832 1.328(4) .
C851 F852 1.305(4) .
C851 F853 1.324(4) .
C851 F851 1.326(4) .
C731 F731 1.268(6) .
C731 F733 1.316(4) .
C731 F732 1.321(4) .
C731 F734 1.352(13) .
C751 F753 1.300(5) .
C751 F752 1.314(5) .
C751 F751 1.316(10) .
C751 F754 1.391(7) .
F732 F734 1.76(3) .
F731 F734 0.975(15) .
F951 C951 1.345(4) .
C951 F952 1.334(4) .
C951 F953 1.339(4) .
C44 C43 1.380(4) .
C44 C441 1.503(4) .
C34 C35 1.375(4) .
C34 C33 1.381(4) .
C35 C36 1.389(4) .
C36 C51 1.494(4) .
C51 C56 1.403(4) .
C51 C52 1.403(5) .
C54 C55 1.384(5) .
C54 C53 1.391(5) .
C54 C541 1.514(5) .
C52 C53 1.386(4) .
C52 C521 1.511(4) .
C55 C56 1.390(5) .
C56 C561 1.516(5) .
C161 C162 1.524(4) .
C161 C163 1.534(4) .
C23 C24 1.380(4) .
C23 C22 1.383(4) .
C25 C24 1.380(4) .
C25 C26 1.398(4) .
C26 C261 1.516(4) .
C22 C221 1.527(4) .
C261 C263 1.511(5) .
C261 C262 1.530(5) .
C221 C223 1.535(5) .
C221 C222 1.538(4) .
C314 C315 1.516(4) .
C314 C313 1.521(5) .
C313 C312 1.521(4) .
C631 F633 1.301(4) .
C631 F632 1.327(4) .
C631 F631 1.340(4) .
C931 F932 1.324(4) .
C931 F931 1.336(4) .
C931 F933 1.342(4) .
F753 F751 1.669(13) .
F751 F754 1.178(15) .
O999 C996 1.397(6) .
O999 C999 1.440(5) .
C998 C997 1.485(7) .
C998 C999 1.501(6) .
C996 C997 1.441(6) .
C886 C887 1.444(9) .
C886 C885 1.473(9) .
C887 C888 1.408(9) .
C888 C889 1.485(10) .
C777 C778 1.306(10) 2_667
C777 C778 1.306(10) .
C777 C776 1.434(10) 2_667
C777 C776 1.434(10) .
C779 C776 1.357(11) .
C779 C778 1.483(11) .
C778 C776 1.202(11) .
