#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/17/4081773.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_4081773
loop_
_publ_author_name
'Martin, Anthony R.'
'Makida, Yusuke'
'Meiries, Sébastien'
'Slawin, Alexandra M. Z.'
'Nolan, Steven P.'
_publ_section_title
;
 Enhanced Activity of [Ni(NHC)CpCl] Complexes in Arylamination Catalysis
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6265
_journal_paper_doi               10.1021/om4004863
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C85.50 H80.50 Cl N2 Ni'
_chemical_formula_sum            'C85.5 H80.5 Cl N2 Ni'
_chemical_formula_weight         1230.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                111.301(8)
_cell_angle_beta                 96.946(7)
_cell_angle_gamma                99.036(7)
_cell_formula_units_Z            2
_cell_length_a                   12.8446(10)
_cell_length_b                   16.1593(13)
_cell_length_c                   18.9313(15)
_cell_measurement_reflns_used    17137
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      3.12
_cell_volume                     3547.2(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.286
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33692
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.117
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1305.00
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.770
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     803
_refine_ls_number_reflns         12851
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1888P)²+4.5312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3052
_reflns_number_gt                6932
_reflns_number_total             12851
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om4004863_si_002.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C85.50 H80.50 Cl N2 Ni'
_cod_database_code               4081773
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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 0.16675(6) 0.17416(5) 0.08804(4) 0.0411(3) Uani 1.0 2 d .
Cl1 Cl 0.07922(12) 0.06654(10) 0.11506(9) 0.0501(4) Uani 1.0 2 d .
N2 N 0.2187(4) 0.3349(3) 0.2316(3) 0.0374(11) Uani 1.0 2 d .
N5 N 0.0489(4) 0.2784(3) 0.2011(3) 0.0384(11) Uani 1.0 2 d .
C1 C 0.1431(5) 0.2659(4) 0.1747(3) 0.0395(13) Uani 1.0 2 d .
C3 C 0.1743(5) 0.3893(4) 0.2907(3) 0.0415(14) Uani 1.0 2 d .
C4 C 0.0673(5) 0.3537(4) 0.2703(3) 0.0430(14) Uani 1.0 2 d .
C6 C 0.3329(4) 0.3506(4) 0.2343(3) 0.0382(13) Uani 1.0 2 d .
C7 C 0.3827(5) 0.4250(4) 0.2198(3) 0.0394(13) Uani 1.0 2 d .
C8 C 0.4922(5) 0.4362(4) 0.2190(4) 0.0425(14) Uani 1.0 2 d .
C9 C 0.5512(5) 0.3783(4) 0.2338(4) 0.0460(15) Uani 1.0 2 d .
C10 C 0.5006(5) 0.3080(4) 0.2511(4) 0.0451(14) Uani 1.0 2 d .
C11 C 0.3916(4) 0.2928(4) 0.2529(3) 0.0393(13) Uani 1.0 2 d .
C12 C 0.3190(5) 0.4934(4) 0.2078(3) 0.0411(13) Uani 1.0 2 d .
C13 C 0.3177(5) 0.5692(4) 0.2852(4) 0.0418(14) Uani 1.0 2 d .
C14 C 0.2404(5) 0.6207(5) 0.2868(4) 0.0517(16) Uani 1.0 2 d .
C15 C 0.2377(6) 0.6920(5) 0.3544(4) 0.0547(17) Uani 1.0 2 d .
C16 C 0.3088(6) 0.7140(5) 0.4220(4) 0.0540(16) Uani 1.0 2 d .
C17 C 0.3856(6) 0.6628(5) 0.4208(4) 0.0600(17) Uani 1.0 2 d .
C18 C 0.3892(5) 0.5914(5) 0.3523(4) 0.0521(16) Uani 1.0 2 d .
C19 C 0.3032(7) 0.7904(5) 0.4951(4) 0.071(2) Uani 1.0 2 d .
C20 C 0.3617(5) 0.5348(4) 0.1530(4) 0.0460(15) Uani 1.0 2 d .
C21 C 0.4472(5) 0.6097(5) 0.1770(4) 0.0533(16) Uani 1.0 2 d .
C22 C 0.4840(6) 0.6441(5) 0.1253(5) 0.0611(18) Uani 1.0 2 d .
C23 C 0.4355(6) 0.6065(5) 0.0484(5) 0.064(2) Uani 1.0 2 d .
C24 C 0.3507(7) 0.5321(5) 0.0238(4) 0.064(2) Uani 1.0 2 d .
C25 C 0.3126(5) 0.4956(5) 0.0744(4) 0.0521(16) Uani 1.0 2 d .
C26 C 0.4729(8) 0.6451(7) -0.0081(5) 0.095(3) Uani 1.0 2 d .
C27 C 0.6697(5) 0.3909(5) 0.2302(5) 0.066(2) Uani 1.0 2 d .
C28 C 0.3407(5) 0.2194(4) 0.2783(4) 0.0440(14) Uani 1.0 2 d .
C29 C 0.3940(5) 0.1393(4) 0.2572(4) 0.0452(14) Uani 1.0 2 d .
C30 C 0.3538(5) 0.0653(4) 0.1875(4) 0.0474(15) Uani 1.0 2 d .
C31 C 0.4057(5) -0.0079(5) 0.1647(4) 0.0515(16) Uani 1.0 2 d .
C32 C 0.4972(5) -0.0080(4) 0.2111(4) 0.0511(16) Uani 1.0 2 d .
C33 C 0.5345(5) 0.0640(5) 0.2799(4) 0.0519(16) Uani 1.0 2 d .
C34 C 0.4837(5) 0.1361(5) 0.3036(4) 0.0524(16) Uani 1.0 2 d .
C35 C 0.5522(6) -0.0875(5) 0.1847(5) 0.068(2) Uani 1.0 2 d .
C36 C 0.3319(5) 0.2587(5) 0.3631(4) 0.0487(15) Uani 1.0 2 d .
C37 C 0.2806(6) 0.2036(5) 0.3946(5) 0.070(2) Uani 1.0 2 d .
C38 C 0.2693(7) 0.2347(6) 0.4705(5) 0.082(3) Uani 1.0 2 d .
C39 C 0.3104(6) 0.3230(6) 0.5199(4) 0.066(2) Uani 1.0 2 d .
C40 C 0.3631(6) 0.3805(6) 0.4893(4) 0.0657(19) Uani 1.0 2 d .
C41 C 0.3737(6) 0.3471(5) 0.4116(4) 0.0571(17) Uani 1.0 2 d .
C42 C 0.2978(7) 0.3578(7) 0.6035(5) 0.090(3) Uani 1.0 2 d .
C43 C -0.0597(5) 0.2248(4) 0.1665(3) 0.0381(13) Uani 1.0 2 d .
C44 C -0.1116(5) 0.1771(4) 0.2067(3) 0.0371(13) Uani 1.0 2 d .
C45 C -0.2194(5) 0.1343(4) 0.1768(3) 0.0381(13) Uani 1.0 2 d .
C46 C -0.2756(5) 0.1395(4) 0.1131(4) 0.0421(14) Uani 1.0 2 d .
C47 C -0.2218(5) 0.1859(4) 0.0747(3) 0.0392(13) Uani 1.0 2 d .
C48 C -0.1128(5) 0.2291(4) 0.1003(3) 0.0371(13) Uani 1.0 2 d .
C49 C -0.0557(5) 0.1737(4) 0.2808(3) 0.0408(13) Uani 1.0 2 d .
C50 C -0.0963(5) 0.0833(4) 0.2881(3) 0.0415(14) Uani 1.0 2 d .
C51 C -0.0646(6) 0.0058(5) 0.2439(4) 0.0542(16) Uani 1.0 2 d .
C52 C -0.1013(6) -0.0772(5) 0.2472(4) 0.0629(19) Uani 1.0 2 d .
C53 C -0.1724(6) -0.0862(5) 0.2945(4) 0.0574(17) Uani 1.0 2 d .
C54 C -0.2028(5) -0.0094(5) 0.3399(4) 0.0555(17) Uani 1.0 2 d .
C55 C -0.1658(5) 0.0745(5) 0.3367(4) 0.0481(15) Uani 1.0 2 d .
C56 C -0.2163(7) -0.1791(5) 0.2963(5) 0.081(3) Uani 1.0 2 d .
C57 C -0.0673(5) 0.2531(4) 0.3521(4) 0.0483(15) Uani 1.0 2 d .
C58 C 0.0122(7) 0.2817(5) 0.4185(4) 0.074(3) Uani 1.0 2 d .
C59 C 0.0003(10) 0.3485(7) 0.4869(5) 0.102(4) Uani 1.0 2 d .
C60 C -0.0854(12) 0.3890(6) 0.4910(6) 0.105(4) Uani 1.0 2 d .
C61 C -0.1622(9) 0.3611(6) 0.4245(6) 0.090(3) Uani 1.0 2 d .
C62 C -0.1528(7) 0.2917(5) 0.3557(4) 0.0645(19) Uani 1.0 2 d .
C63 C -0.0967(12) 0.4622(6) 0.5645(6) 0.156(6) Uani 1.0 2 d .
C64 C -0.3937(5) 0.0960(5) 0.0840(4) 0.0515(16) Uani 1.0 2 d .
C65 C -0.0596(5) 0.2823(4) 0.0583(3) 0.0407(13) Uani 1.0 2 d .
C66 C -0.0460(4) 0.3848(4) 0.0986(4) 0.0398(13) Uani 1.0 2 d .
C67 C -0.0992(6) 0.4249(5) 0.1570(5) 0.0626(19) Uani 1.0 2 d .
C68 C -0.0899(6) 0.5184(5) 0.1876(5) 0.071(3) Uani 1.0 2 d .
C69 C -0.0271(5) 0.5743(4) 0.1614(4) 0.0547(16) Uani 1.0 2 d .
C70 C 0.0286(5) 0.5345(4) 0.1055(4) 0.0520(16) Uani 1.0 2 d .
C71 C 0.0195(5) 0.4414(4) 0.0753(4) 0.0479(15) Uani 1.0 2 d .
C72 C -0.0201(7) 0.6762(5) 0.1943(6) 0.084(3) Uani 1.0 2 d .
C73 C -0.1157(4) 0.2472(4) -0.0262(3) 0.0392(13) Uani 1.0 2 d .
C74 C -0.1832(5) 0.2914(5) -0.0529(4) 0.0487(15) Uani 1.0 2 d .
C75 C -0.2368(5) 0.2556(5) -0.1300(4) 0.0525(16) Uani 1.0 2 d .
C76 C -0.2220(5) 0.1739(5) -0.1813(4) 0.0527(16) Uani 1.0 2 d .
C77 C -0.1540(5) 0.1288(5) -0.1534(4) 0.0542(17) Uani 1.0 2 d .
C78 C -0.1024(5) 0.1642(4) -0.0772(4) 0.0465(15) Uani 1.0 2 d .
C79 C -0.2795(6) 0.1326(6) -0.2648(4) 0.071(2) Uani 1.0 2 d .
C80 C 0.2601(6) 0.0969(5) 0.0130(4) 0.0600(18) Uani 1.0 2 d .
C81 C 0.3233(5) 0.1812(5) 0.0564(4) 0.0564(17) Uani 1.0 2 d .
C82 C 0.2684(5) 0.2464(5) 0.0436(4) 0.0524(16) Uani 1.0 2 d .
C83 C 0.1766(5) 0.1979(5) -0.0165(4) 0.0491(15) Uani 1.0 2 d .
C84 C 0.1685(6) 0.1052(5) -0.0334(4) 0.0563(17) Uani 1.0 2 d .
C85 C 0.5294(12) 1.0045(10) 0.5630(8) 0.060(4) Uiso 0.5000 2 d .
C86 C 0.5777(15) 0.8960(13) 0.4628(12) 0.076(5) Uiso 0.5000 2 d .
C87 C 0.555(3) 0.886(2) 0.4258(17) 0.138(11) Uiso 0.5000 2 d .
C88 C 0.5087(19) 0.9604(16) 0.4611(13) 0.118(7) Uiso 0.5000 2 d .
C91 C 0.0271(14) 0.0570(13) 0.4826(10) 0.085(5) Uiso 0.5000 2 d .
C92 C 0.024(3) -0.020(2) 0.4790(15) 0.137(9) Uiso 0.5000 2 d .
C93 C 0.0778(15) -0.0940(14) 0.4274(11) 0.099(6) Uiso 0.5000 2 d .
H3 H 0.2114 0.4405 0.3357 0.0498 Uiso 1.0 2 calc R
H4 H 0.0143 0.3762 0.2984 0.0517 Uiso 1.0 2 calc R
H8 H 0.5271 0.4852 0.2080 0.0510 Uiso 1.0 2 calc R
H10 H 0.5418 0.2687 0.2621 0.0541 Uiso 1.0 2 calc R
H12 H 0.2430 0.4598 0.1838 0.0493 Uiso 1.0 2 calc R
H14 H 0.1891 0.6069 0.2413 0.0620 Uiso 1.0 2 calc R
H15 H 0.1848 0.7269 0.3539 0.0656 Uiso 1.0 2 calc R
H17 H 0.4362 0.6762 0.4665 0.0719 Uiso 1.0 2 calc R
H18 H 0.4429 0.5572 0.3525 0.0625 Uiso 1.0 2 calc R
H19A H 0.2336 0.7776 0.5095 0.0851 Uiso 1.0 2 calc R
H19B H 0.3115 0.8473 0.4868 0.0851 Uiso 1.0 2 calc R
H19C H 0.3610 0.7962 0.5366 0.0851 Uiso 1.0 2 calc R
H21 H 0.4810 0.6377 0.2299 0.0639 Uiso 1.0 2 calc R
H22 H 0.5436 0.6943 0.1432 0.0733 Uiso 1.0 2 calc R
H24 H 0.3174 0.5050 -0.0293 0.0770 Uiso 1.0 2 calc R
H25 H 0.2539 0.4446 0.0560 0.0625 Uiso 1.0 2 calc R
H26A H 0.5481 0.6419 -0.0100 0.1137 Uiso 1.0 2 calc R
H26B H 0.4664 0.7087 0.0086 0.1137 Uiso 1.0 2 calc R
H26C H 0.4284 0.6098 -0.0595 0.1137 Uiso 1.0 2 calc R
H27A H 0.7081 0.4512 0.2679 0.0791 Uiso 1.0 2 calc R
H27B H 0.6788 0.3856 0.1782 0.0791 Uiso 1.0 2 calc R
H27C H 0.6988 0.3440 0.2423 0.0791 Uiso 1.0 2 calc R
H28 H 0.2653 0.1958 0.2481 0.0528 Uiso 1.0 2 calc R
H30 H 0.2908 0.0642 0.1549 0.0569 Uiso 1.0 2 calc R
H31 H 0.3773 -0.0579 0.1169 0.0618 Uiso 1.0 2 calc R
H33 H 0.5972 0.0648 0.3126 0.0622 Uiso 1.0 2 calc R
H34 H 0.5110 0.1842 0.3528 0.0628 Uiso 1.0 2 calc R
H35A H 0.5522 -0.1170 0.2217 0.0815 Uiso 1.0 2 calc R
H35B H 0.6264 -0.0654 0.1817 0.0815 Uiso 1.0 2 calc R
H35C H 0.5135 -0.1316 0.1336 0.0815 Uiso 1.0 2 calc R
H37 H 0.2516 0.1414 0.3626 0.0836 Uiso 1.0 2 calc R
H38 H 0.2320 0.1937 0.4891 0.0988 Uiso 1.0 2 calc R
H40 H 0.3921 0.4428 0.5213 0.0788 Uiso 1.0 2 calc R
H41 H 0.4111 0.3872 0.3923 0.0686 Uiso 1.0 2 calc R
H42A H 0.3297 0.3225 0.6292 0.1076 Uiso 1.0 2 calc R
H42B H 0.2213 0.3514 0.6058 0.1076 Uiso 1.0 2 calc R
H42C H 0.3342 0.4221 0.6294 0.1076 Uiso 1.0 2 calc R
H45 H -0.2553 0.1000 0.2017 0.0457 Uiso 1.0 2 calc R
H47 H -0.2600 0.1884 0.0296 0.0471 Uiso 1.0 2 calc R
H49 H 0.0226 0.1795 0.2794 0.0489 Uiso 1.0 2 calc R
H51 H -0.0163 0.0100 0.2105 0.0650 Uiso 1.0 2 calc R
H52 H -0.0774 -0.1289 0.2164 0.0755 Uiso 1.0 2 calc R
H54 H -0.2498 -0.0137 0.3741 0.0666 Uiso 1.0 2 calc R
H55 H -0.1886 0.1264 0.3683 0.0577 Uiso 1.0 2 calc R
H56A H -0.2949 -0.1943 0.2813 0.0966 Uiso 1.0 2 calc R
H56B H -0.1957 -0.1768 0.3487 0.0966 Uiso 1.0 2 calc R
H56C H -0.1866 -0.2257 0.2602 0.0966 Uiso 1.0 2 calc R
H58 H 0.0738 0.2558 0.4172 0.0886 Uiso 1.0 2 calc R
H59 H 0.0538 0.3664 0.5320 0.1218 Uiso 1.0 2 calc R
H61 H -0.2221 0.3890 0.4251 0.1081 Uiso 1.0 2 calc R
H62 H -0.2078 0.2720 0.3111 0.0773 Uiso 1.0 2 calc R
H63A H -0.0356 0.5140 0.5806 0.1876 Uiso 1.0 2 calc R
H63B H -0.0984 0.4382 0.6051 0.1876 Uiso 1.0 2 calc R
H63C H -0.1636 0.4822 0.5557 0.1876 Uiso 1.0 2 calc R
H64A H -0.4338 0.1219 0.1246 0.0618 Uiso 1.0 2 calc R
H64B H -0.4043 0.0302 0.0702 0.0618 Uiso 1.0 2 calc R
H64C H -0.4196 0.1076 0.0384 0.0618 Uiso 1.0 2 calc R
H65 H 0.0145 0.2705 0.0578 0.0488 Uiso 1.0 2 calc R
H67 H -0.1424 0.3881 0.1764 0.0751 Uiso 1.0 2 calc R
H68 H -0.1276 0.5446 0.2274 0.0853 Uiso 1.0 2 calc R
H70 H 0.0740 0.5713 0.0873 0.0624 Uiso 1.0 2 calc R
H71 H 0.0599 0.4158 0.0372 0.0575 Uiso 1.0 2 calc R
H72A H -0.0467 0.6949 0.1530 0.1005 Uiso 1.0 2 calc R
H72B H 0.0549 0.7080 0.2170 0.1005 Uiso 1.0 2 calc R
H72C H -0.0638 0.6915 0.2343 0.1005 Uiso 1.0 2 calc R
H74 H -0.1939 0.3477 -0.0184 0.0585 Uiso 1.0 2 calc R
H75 H -0.2836 0.2874 -0.1471 0.0629 Uiso 1.0 2 calc R
H77 H -0.1430 0.0725 -0.1877 0.0651 Uiso 1.0 2 calc R
H78 H -0.0574 0.1316 -0.0593 0.0558 Uiso 1.0 2 calc R
H79A H -0.2602 0.1750 -0.2897 0.0854 Uiso 1.0 2 calc R
H79B H -0.3573 0.1207 -0.2672 0.0854 Uiso 1.0 2 calc R
H79C H -0.2582 0.0754 -0.2918 0.0854 Uiso 1.0 2 calc R
H80 H 0.2745 0.0412 0.0135 0.0720 Uiso 1.0 2 calc R
H81 H 0.3911 0.1941 0.0890 0.0677 Uiso 1.0 2 calc R
H82 H 0.2893 0.3106 0.0703 0.0628 Uiso 1.0 2 calc R
H83 H 0.1295 0.2239 -0.0406 0.0589 Uiso 1.0 2 calc R
H84 H 0.1128 0.0568 -0.0690 0.0675 Uiso 1.0 2 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl1 Ni1 C1 93.0(2) yes . .
Cl1 Ni1 C80 99.0(3) yes . .
Cl1 Ni1 C81 126.5(3) yes . .
Cl1 Ni1 C82 163.6(2) yes . .
Cl1 Ni1 C83 134.91(16) yes . .
Cl1 Ni1 C84 102.4(2) yes . .
C1 Ni1 C80 156.3(3) yes . .
C1 Ni1 C81 120.6(3) yes . .
C1 Ni1 C82 102.4(3) yes . .
C1 Ni1 C83 119.6(3) yes . .
C1 Ni1 C84 155.6(3) yes . .
C80 Ni1 C81 37.0(3) yes . .
C80 Ni1 C82 64.6(3) yes . .
C80 Ni1 C83 63.9(3) yes . .
C80 Ni1 C84 38.9(3) yes . .
C81 Ni1 C82 39.4(3) yes . .
C81 Ni1 C83 64.5(3) yes . .
C81 Ni1 C84 63.9(3) yes . .
C82 Ni1 C83 39.4(3) yes . .
C82 Ni1 C84 65.1(3) yes . .
C83 Ni1 C84 37.7(3) yes . .
C1 N2 C3 112.8(5) yes . .
C1 N2 C6 125.6(5) yes . .
C3 N2 C6 121.5(4) yes . .
C1 N5 C4 111.4(4) yes . .
C1 N5 C43 128.8(4) yes . .
C4 N5 C43 119.7(5) yes . .
Ni1 C1 N2 127.4(5) yes . .
Ni1 C1 N5 129.8(4) yes . .
N2 C1 N5 102.6(4) yes . .
N2 C3 C4 105.4(4) yes . .
N5 C4 C3 107.7(5) yes . .
N2 C6 C7 118.9(6) yes . .
N2 C6 C11 119.3(6) yes . .
C7 C6 C11 121.8(5) yes . .
C6 C7 C8 117.7(6) yes . .
C6 C7 C12 121.0(5) yes . .
C8 C7 C12 121.2(6) yes . .
C7 C8 C9 121.8(7) yes . .
C8 C9 C10 119.0(6) yes . .
C8 C9 C27 120.5(7) yes . .
C10 C9 C27 120.6(7) yes . .
C9 C10 C11 122.3(7) yes . .
C6 C11 C10 117.2(6) yes . .
C6 C11 C28 122.0(5) yes . .
C10 C11 C28 120.7(6) yes . .
C7 C12 C13 111.1(5) yes . .
C7 C12 C20 112.5(5) yes . .
C13 C12 C20 110.1(5) yes . .
C12 C13 C14 117.7(5) yes . .
C12 C13 C18 124.7(6) yes . .
C14 C13 C18 117.5(5) yes . .
C13 C14 C15 120.3(6) yes . .
C14 C15 C16 122.2(7) yes . .
C15 C16 C17 117.6(6) yes . .
C15 C16 C19 121.5(7) yes . .
C17 C16 C19 120.9(6) yes . .
C16 C17 C18 120.2(6) yes . .
C13 C18 C17 122.1(7) yes . .
C12 C20 C21 123.4(6) yes . .
C12 C20 C25 118.7(5) yes . .
C21 C20 C25 117.9(7) yes . .
C20 C21 C22 121.4(6) yes . .
C21 C22 C23 121.0(7) yes . .
C22 C23 C24 118.2(9) yes . .
C22 C23 C26 121.5(7) yes . .
C24 C23 C26 120.3(7) yes . .
C23 C24 C25 122.0(7) yes . .
C20 C25 C24 119.4(6) yes . .
C11 C28 C29 112.4(6) yes . .
C11 C28 C36 111.6(5) yes . .
C29 C28 C36 113.7(6) yes . .
C28 C29 C30 119.6(6) yes . .
C28 C29 C34 123.0(5) yes . .
C30 C29 C34 117.4(6) yes . .
C29 C30 C31 120.6(6) yes . .
C30 C31 C32 120.8(5) yes . .
C31 C32 C33 118.1(7) yes . .
C31 C32 C35 119.7(5) yes . .
C33 C32 C35 122.2(7) yes . .
C32 C33 C34 121.8(7) yes . .
C29 C34 C33 121.2(5) yes . .
C28 C36 C37 119.7(6) yes . .
C28 C36 C41 123.8(7) yes . .
C37 C36 C41 116.4(7) yes . .
C36 C37 C38 122.7(7) yes . .
C37 C38 C39 121.6(9) yes . .
C38 C39 C40 116.7(8) yes . .
C38 C39 C42 121.9(9) yes . .
C40 C39 C42 121.3(7) yes . .
C39 C40 C41 120.5(7) yes . .
C36 C41 C40 121.9(8) yes . .
N5 C43 C44 118.2(5) yes . .
N5 C43 C48 119.5(6) yes . .
C44 C43 C48 122.0(5) yes . .
C43 C44 C45 117.2(6) yes . .
C43 C44 C49 122.8(5) yes . .
C45 C44 C49 119.9(6) yes . .
C44 C45 C46 122.6(6) yes . .
C45 C46 C47 118.6(5) yes . .
C45 C46 C64 121.5(6) yes . .
C47 C46 C64 119.8(6) yes . .
C46 C47 C48 122.1(6) yes . .
C43 C48 C47 117.5(6) yes . .
C43 C48 C65 122.6(5) yes . .
C47 C48 C65 119.9(6) yes . .
C44 C49 C50 112.3(4) yes . .
C44 C49 C57 111.5(6) yes . .
C50 C49 C57 109.9(6) yes . .
C49 C50 C51 119.8(6) yes . .
C49 C50 C55 122.9(6) yes . .
C51 C50 C55 117.3(6) yes . .
C50 C51 C52 121.6(7) yes . .
C51 C52 C53 120.9(7) yes . .
C52 C53 C54 118.0(7) yes . .
C52 C53 C56 121.1(7) yes . .
C54 C53 C56 120.9(7) yes . .
C53 C54 C55 121.1(7) yes . .
C50 C55 C54 120.9(6) yes . .
C49 C57 C58 117.5(7) yes . .
C49 C57 C62 123.5(6) yes . .
C58 C57 C62 118.9(6) yes . .
C57 C58 C59 119.5(9) yes . .
C58 C59 C60 122.2(9) yes . .
C59 C60 C61 117.5(9) yes . .
C59 C60 C63 121.9(10) yes . .
C61 C60 C63 120.6(12) yes . .
C60 C61 C62 120.9(10) yes . .
C57 C62 C61 121.0(7) yes . .
C48 C65 C66 113.9(5) yes . .
C48 C65 C73 111.5(5) yes . .
C66 C65 C73 111.8(6) yes . .
C65 C66 C67 123.2(6) yes . .
C65 C66 C71 119.5(6) yes . .
C67 C66 C71 117.3(6) yes . .
C66 C67 C68 120.7(8) yes . .
C67 C68 C69 121.4(7) yes . .
C68 C69 C70 117.6(6) yes . .
C68 C69 C72 120.6(7) yes . .
C70 C69 C72 121.8(7) yes . .
C69 C70 C71 120.8(7) yes . .
C66 C71 C70 122.1(6) yes . .
C65 C73 C74 122.8(5) yes . .
C65 C73 C78 118.6(6) yes . .
C74 C73 C78 118.5(5) yes . .
C73 C74 C75 121.4(6) yes . .
C74 C75 C76 120.2(7) yes . .
C75 C76 C77 118.0(6) yes . .
C75 C76 C79 121.6(7) yes . .
C77 C76 C79 120.3(6) yes . .
C76 C77 C78 121.3(6) yes . .
C73 C78 C77 120.5(7) yes . .
Ni1 C80 C81 72.2(4) yes . .
Ni1 C80 C84 71.3(4) yes . .
C81 C80 C84 109.7(7) yes . .
Ni1 C81 C80 70.8(5) yes . .
Ni1 C81 C82 66.7(4) yes . .
C80 C81 C82 107.2(6) yes . .
Ni1 C82 C81 73.9(5) yes . .
Ni1 C82 C83 73.9(4) yes . .
C81 C82 C83 107.8(6) yes . .
Ni1 C83 C82 66.8(4) yes . .
Ni1 C83 C84 71.3(5) yes . .
C82 C83 C84 107.6(7) yes . .
Ni1 C84 C80 69.8(4) yes . .
Ni1 C84 C83 71.0(4) yes . .
C80 C84 C83 107.1(5) yes . .
C88 C85 C88 65.6(17) yes . 2_676
C87 C86 C88 71(4) yes . .
C86 C87 C88 82(4) yes . .
C85 C88 C85 114(2) yes . 2_676
C85 C88 C86 89.7(17) yes . .
C85 C88 C87 116(3) yes . .
C85 C88 C88 33.8(12) yes . 2_676
C85 C88 C86 155(3) yes 2_676 .
C85 C88 C87 129(3) yes 2_676 .
C85 C88 C88 81(2) yes 2_676 2_676
C86 C88 C87 26.8(16) yes . .
C86 C88 C88 123(2) yes . 2_676
C87 C88 C88 150(3) yes . 2_676
C92 C91 C92 54(3) yes . 2_556
C91 C92 C91 126(3) yes . 2_556
C91 C92 C92 66(3) yes . 2_556
C91 C92 C93 129(3) yes . .
C91 C92 C92 60(3) yes 2_556 2_556
C91 C92 C93 106(3) yes 2_556 .
C92 C92 C93 166(4) yes 2_556 .
N2 C3 H3 127.288 no . .
C4 C3 H3 127.285 no . .
N5 C4 H4 126.145 no . .
C3 C4 H4 126.150 no . .
C7 C8 H8 119.084 no . .
C9 C8 H8 119.089 no . .
C9 C10 H10 118.836 no . .
C11 C10 H10 118.833 no . .
C7 C12 H12 107.659 no . .
C13 C12 H12 107.667 no . .
C20 C12 H12 107.665 no . .
C13 C14 H14 119.834 no . .
C15 C14 H14 119.833 no . .
C14 C15 H15 118.875 no . .
C16 C15 H15 118.882 no . .
C16 C17 H17 119.900 no . .
C18 C17 H17 119.900 no . .
C13 C18 H18 118.955 no . .
C17 C18 H18 118.957 no . .
C16 C19 H19A 109.470 no . .
C16 C19 H19B 109.476 no . .
C16 C19 H19C 109.469 no . .
H19A C19 H19B 109.481 no . .
H19A C19 H19C 109.457 no . .
H19B C19 H19C 109.475 no . .
C20 C21 H21 119.294 no . .
C22 C21 H21 119.299 no . .
C21 C22 H22 119.528 no . .
C23 C22 H22 119.518 no . .
C23 C24 H24 118.994 no . .
C25 C24 H24 118.972 no . .
C20 C25 H25 120.272 no . .
C24 C25 H25 120.293 no . .
C23 C26 H26A 109.470 no . .
C23 C26 H26B 109.469 no . .
C23 C26 H26C 109.466 no . .
H26A C26 H26B 109.476 no . .
H26A C26 H26C 109.477 no . .
H26B C26 H26C 109.471 no . .
C9 C27 H27A 109.472 no . .
C9 C27 H27B 109.467 no . .
C9 C27 H27C 109.475 no . .
H27A C27 H27B 109.467 no . .
H27A C27 H27C 109.471 no . .
H27B C27 H27C 109.477 no . .
C11 C28 H28 106.169 no . .
C29 C28 H28 106.182 no . .
C36 C28 H28 106.180 no . .
C29 C30 H30 119.712 no . .
C31 C30 H30 119.714 no . .
C30 C31 H31 119.596 no . .
C32 C31 H31 119.600 no . .
C32 C33 H33 119.081 no . .
C34 C33 H33 119.075 no . .
C29 C34 H34 119.393 no . .
C33 C34 H34 119.386 no . .
C32 C35 H35A 109.469 no . .
C32 C35 H35B 109.468 no . .
C32 C35 H35C 109.471 no . .
H35A C35 H35B 109.476 no . .
H35A C35 H35C 109.470 no . .
H35B C35 H35C 109.472 no . .
C36 C37 H37 118.625 no . .
C38 C37 H37 118.628 no . .
C37 C38 H38 119.177 no . .
C39 C38 H38 119.175 no . .
C39 C40 H40 119.756 no . .
C41 C40 H40 119.758 no . .
C36 C41 H41 119.034 no . .
C40 C41 H41 119.036 no . .
C39 C42 H42A 109.471 no . .
C39 C42 H42B 109.471 no . .
C39 C42 H42C 109.464 no . .
H42A C42 H42B 109.476 no . .
H42A C42 H42C 109.472 no . .
H42B C42 H42C 109.472 no . .
C44 C45 H45 118.710 no . .
C46 C45 H45 118.706 no . .
C46 C47 H47 118.949 no . .
C48 C47 H47 118.958 no . .
C44 C49 H49 107.631 no . .
C50 C49 H49 107.632 no . .
C57 C49 H49 107.640 no . .
C50 C51 H51 119.172 no . .
C52 C51 H51 119.188 no . .
C51 C52 H52 119.537 no . .
C53 C52 H52 119.531 no . .
C53 C54 H54 119.446 no . .
C55 C54 H54 119.441 no . .
C50 C55 H55 119.531 no . .
C54 C55 H55 119.531 no . .
C53 C56 H56A 109.471 no . .
C53 C56 H56B 109.471 no . .
C53 C56 H56C 109.476 no . .
H56A C56 H56B 109.473 no . .
H56A C56 H56C 109.471 no . .
H56B C56 H56C 109.466 no . .
C57 C58 H58 120.265 no . .
C59 C58 H58 120.249 no . .
C58 C59 H59 118.900 no . .
C60 C59 H59 118.895 no . .
C60 C61 H61 119.560 no . .
C62 C61 H61 119.569 no . .
C57 C62 H62 119.495 no . .
C61 C62 H62 119.488 no . .
C60 C63 H63A 109.478 no . .
C60 C63 H63B 109.470 no . .
C60 C63 H63C 109.469 no . .
H63A C63 H63B 109.473 no . .
H63A C63 H63C 109.466 no . .
H63B C63 H63C 109.471 no . .
C46 C64 H64A 109.469 no . .
C46 C64 H64B 109.472 no . .
C46 C64 H64C 109.480 no . .
H64A C64 H64B 109.462 no . .
H64A C64 H64C 109.469 no . .
H64B C64 H64C 109.477 no . .
C48 C65 H65 106.376 no . .
C66 C65 H65 106.373 no . .
C73 C65 H65 106.370 no . .
C66 C67 H67 119.676 no . .
C68 C67 H67 119.672 no . .
C67 C68 H68 119.301 no . .
C69 C68 H68 119.310 no . .
C69 C70 H70 119.594 no . .
C71 C70 H70 119.599 no . .
C66 C71 H71 118.942 no . .
C70 C71 H71 118.948 no . .
C69 C72 H72A 109.465 no . .
C69 C72 H72B 109.466 no . .
C69 C72 H72C 109.468 no . .
H72A C72 H72B 109.473 no . .
H72A C72 H72C 109.480 no . .
H72B C72 H72C 109.476 no . .
C73 C74 H74 119.283 no . .
C75 C74 H74 119.271 no . .
C74 C75 H75 119.905 no . .
C76 C75 H75 119.907 no . .
C76 C77 H77 119.319 no . .
C78 C77 H77 119.335 no . .
C73 C78 H78 119.762 no . .
C77 C78 H78 119.758 no . .
C76 C79 H79A 109.475 no . .
C76 C79 H79B 109.469 no . .
C76 C79 H79C 109.479 no . .
H79A C79 H79B 109.472 no . .
H79A C79 H79C 109.462 no . .
H79B C79 H79C 109.469 no . .
Ni1 C80 H80 122.971 no . .
C81 C80 H80 125.142 no . .
C84 C80 H80 125.136 no . .
Ni1 C81 H81 127.701 no . .
C80 C81 H81 126.395 no . .
C82 C81 H81 126.379 no . .
Ni1 C82 H82 118.068 no . .
C81 C82 H82 126.085 no . .
C83 C82 H82 126.083 no . .
Ni1 C83 H83 127.245 no . .
C82 C83 H83 126.217 no . .
C84 C83 H83 126.210 no . .
Ni1 C84 H84 124.313 no . .
C80 C84 H84 126.443 no . .
C83 C84 H84 126.429 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ni1 Cl1 2.173(2) yes .
Ni1 C1 1.865(6) yes .
Ni1 C80 2.146(8) yes .
Ni1 C81 2.164(7) yes .
Ni1 C82 2.068(8) yes .
Ni1 C83 2.162(8) yes .
Ni1 C84 2.165(6) yes .
N2 C1 1.372(6) yes .
N2 C3 1.395(7) yes .
N2 C6 1.440(7) yes .
N5 C1 1.380(8) yes .
N5 C4 1.389(6) yes .
N5 C43 1.454(7) yes .
C3 C4 1.353(8) yes .
C6 C7 1.403(9) yes .
C6 C11 1.401(9) yes .
C7 C8 1.393(8) yes .
C7 C12 1.538(10) yes .
C8 C9 1.373(10) yes .
C9 C10 1.382(10) yes .
C9 C27 1.517(9) yes .
C10 C11 1.390(8) yes .
C11 C28 1.520(10) yes .
C12 C13 1.536(7) yes .
C12 C20 1.534(10) yes .
C13 C14 1.389(10) yes .
C13 C18 1.367(9) yes .
C14 C15 1.385(9) yes .
C15 C16 1.374(9) yes .
C16 C17 1.381(11) yes .
C16 C19 1.501(9) yes .
C17 C18 1.399(9) yes .
C20 C21 1.392(8) yes .
C20 C25 1.404(8) yes .
C21 C22 1.382(13) yes .
C22 C23 1.377(11) yes .
C23 C24 1.381(10) yes .
C23 C26 1.510(15) yes .
C24 C25 1.393(12) yes .
C28 C29 1.507(10) yes .
C28 C36 1.524(9) yes .
C29 C30 1.391(7) yes .
C29 C34 1.383(10) yes .
C30 C31 1.405(10) yes .
C31 C32 1.380(10) yes .
C32 C33 1.362(8) yes .
C32 C35 1.519(11) yes .
C33 C34 1.383(10) yes .
C36 C37 1.371(12) yes .
C36 C41 1.363(9) yes .
C37 C38 1.373(12) yes .
C38 C39 1.366(11) yes .
C39 C40 1.396(13) yes .
C39 C42 1.512(11) yes .
C40 C41 1.401(10) yes .
C43 C44 1.415(9) yes .
C43 C48 1.384(9) yes .
C44 C45 1.394(7) yes .
C44 C49 1.521(9) yes .
C45 C46 1.365(9) yes .
C46 C47 1.387(10) yes .
C46 C64 1.510(8) yes .
C47 C48 1.402(7) yes .
C48 C65 1.509(10) yes .
C49 C50 1.532(9) yes .
C49 C57 1.529(8) yes .
C50 C51 1.385(9) yes .
C50 C55 1.385(10) yes .
C51 C52 1.375(11) yes .
C52 C53 1.382(11) yes .
C53 C54 1.375(10) yes .
C53 C56 1.533(12) yes .
C54 C55 1.390(11) yes .
C57 C58 1.398(10) yes .
C57 C62 1.343(11) yes .
C58 C59 1.396(11) yes .
C59 C60 1.362(19) yes .
C60 C61 1.381(15) yes .
C60 C63 1.505(14) yes .
C61 C62 1.410(11) yes .
C65 C66 1.522(8) yes .
C65 C73 1.528(8) yes .
C66 C67 1.381(10) yes .
C66 C71 1.371(10) yes .
C67 C68 1.388(10) yes .
C68 C69 1.380(12) yes .
C69 C70 1.370(10) yes .
C69 C72 1.517(10) yes .
C70 C71 1.380(9) yes .
C73 C74 1.367(10) yes .
C73 C78 1.389(8) yes .
C74 C75 1.398(9) yes .
C75 C76 1.384(9) yes .
C76 C77 1.392(11) yes .
C76 C79 1.512(9) yes .
C77 C78 1.379(9) yes .
C80 C81 1.368(9) yes .
C80 C84 1.436(11) yes .
C81 C82 1.430(12) yes .
C82 C83 1.427(8) yes .
C83 C84 1.397(11) yes .
C85 C88 1.77(3) yes .
C85 C88 1.00(4) yes 2_676
C86 C87 0.67(4) yes .
C86 C88 1.48(4) yes .
C87 C88 1.41(4) yes .
C88 C88 1.63(3) yes 2_676
C91 C92 1.21(4) yes .
C91 C92 1.28(4) yes 2_556
C92 C92 1.14(4) yes 2_556
C92 C93 1.56(4) yes .
C3 H3 0.950 no .
C4 H4 0.950 no .
C8 H8 0.950 no .
C10 H10 0.950 no .
C12 H12 1.000 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C19 H19A 0.980 no .
C19 H19B 0.980 no .
C19 H19C 0.980 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C24 H24 0.950 no .
C25 H25 0.950 no .
C26 H26A 0.980 no .
C26 H26B 0.980 no .
C26 H26C 0.980 no .
C27 H27A 0.980 no .
C27 H27B 0.980 no .
C27 H27C 0.980 no .
C28 H28 1.000 no .
C30 H30 0.950 no .
C31 H31 0.950 no .
C33 H33 0.950 no .
C34 H34 0.950 no .
C35 H35A 0.980 no .
C35 H35B 0.980 no .
C35 H35C 0.980 no .
C37 H37 0.950 no .
C38 H38 0.950 no .
C40 H40 0.950 no .
C41 H41 0.950 no .
C42 H42A 0.980 no .
C42 H42B 0.980 no .
C42 H42C 0.980 no .
C45 H45 0.950 no .
C47 H47 0.950 no .
C49 H49 1.000 no .
C51 H51 0.950 no .
C52 H52 0.950 no .
C54 H54 0.950 no .
C55 H55 0.950 no .
C56 H56A 0.980 no .
C56 H56B 0.980 no .
C56 H56C 0.980 no .
C58 H58 0.950 no .
C59 H59 0.950 no .
C61 H61 0.950 no .
C62 H62 0.950 no .
C63 H63A 0.980 no .
C63 H63B 0.980 no .
C63 H63C 0.980 no .
C64 H64A 0.980 no .
C64 H64B 0.980 no .
C64 H64C 0.980 no .
C65 H65 1.000 no .
C67 H67 0.950 no .
C68 H68 0.950 no .
C70 H70 0.950 no .
C71 H71 0.950 no .
C72 H72A 0.980 no .
C72 H72B 0.980 no .
C72 H72C 0.980 no .
C74 H74 0.950 no .
C75 H75 0.950 no .
C77 H77 0.950 no .
C78 H78 0.950 no .
C79 H79A 0.980 no .
C79 H79B 0.980 no .
C79 H79C 0.980 no .
C80 H80 0.950 no .
C81 H81 0.950 no .
C82 H82 0.950 no .
C83 H83 0.950 no .
C84 H84 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Ni1 C6 3.358(5) no .
Ni1 C43 3.500(6) no .
Cl1 N5 3.324(5) no .
Cl1 C43 3.274(6) no .
Cl1 C44 3.516(6) no .
Cl1 C51 3.547(8) no .
N2 C12 2.893(8) no .
N2 C13 3.517(8) no .
N2 C28 2.915(9) no .
N2 C36 3.426(9) no .
N2 C43 3.580(7) no .
N2 C82 3.502(8) no .
N5 C6 3.554(7) no .
N5 C49 2.929(9) no .
N5 C57 3.501(9) no .
N5 C65 2.915(8) no .
N5 C66 3.275(9) no .
N5 C67 3.519(10) no .
C1 C7 3.478(8) no .
C1 C11 3.243(8) no .
C1 C28 3.364(9) no .
C1 C44 3.572(8) no .
C1 C48 3.287(8) no .
C1 C65 3.310(9) no .
C3 C7 3.200(9) no .
C3 C11 3.431(9) no .
C3 C12 3.223(10) no .
C3 C13 3.231(9) no .
C3 C41 3.540(10) no .
C3 C43 3.588(7) no .
C4 C6 3.563(9) no .
C4 C44 3.107(7) no .
C4 C48 3.435(7) no .
C4 C49 3.170(9) no .
C4 C57 3.102(10) no .
C4 C58 3.511(11) no .
C4 C67 3.458(11) no .
C6 C9 2.771(8) no .
C6 C13 3.351(9) no .
C6 C36 3.285(11) no .
C6 C41 3.358(10) no .
C6 C81 3.456(8) no .
C6 C82 3.313(8) no .
C7 C10 2.777(10) no .
C7 C18 2.917(8) no .
C7 C21 3.376(10) no .
C7 C25 3.419(11) no .
C7 C82 3.479(7) no .
C8 C11 2.791(10) no .
C8 C13 3.384(9) no .
C8 C18 3.415(9) no .
C8 C20 2.949(10) no .
C8 C21 3.294(11) no .
C10 C29 2.901(10) no .
C10 C34 3.260(11) no .
C10 C36 3.410(10) no .
C10 C41 3.525(10) no .
C11 C30 3.356(9) no .
C11 C34 3.342(11) no .
C11 C41 2.859(9) no .
C11 C81 3.419(8) no .
C13 C16 2.820(8) no .
C13 C21 2.975(10) no .
C14 C17 2.753(9) no .
C14 C20 3.139(9) no .
C14 C21 3.554(10) no .
C15 C18 2.720(11) no .
C18 C20 3.504(9) no .
C18 C21 3.593(11) no .
C20 C23 2.816(12) no .
C21 C24 2.742(9) no .
C22 C25 2.771(9) no .
C29 C32 2.819(10) no .
C29 C37 3.065(11) no .
C30 C33 2.741(10) no .
C31 C34 2.742(8) no .
C34 C36 3.020(10) no .
C34 C37 3.403(11) no .
C36 C39 2.831(10) no .
C37 C40 2.715(10) no .
C38 C41 2.722(14) no .
C43 C46 2.778(7) no .
C43 C57 3.390(9) no .
C43 C66 3.271(10) no .
C43 C67 3.415(11) no .
C44 C47 2.781(9) no .
C44 C51 3.219(10) no .
C44 C55 3.509(10) no .
C44 C62 2.922(9) no .
C45 C48 2.786(9) no .
C45 C50 2.911(9) no .
C45 C51 3.533(10) no .
C45 C55 3.521(10) no .
C45 C57 3.338(7) no .
C45 C62 3.321(8) no .
C47 C66 3.471(8) no .
C47 C67 3.598(9) no .
C47 C73 2.839(10) no .
C47 C74 3.464(11) no .
C47 C78 3.352(9) no .
C48 C67 2.916(9) no .
C48 C74 3.465(10) no .
C48 C78 3.161(9) no .
C50 C53 2.812(10) no .
C50 C58 3.214(8) no .
C50 C62 3.371(10) no .
C51 C54 2.736(11) no .
C52 C55 2.743(10) no .
C55 C57 2.858(10) no .
C55 C58 3.436(9) no .
C55 C62 3.371(11) no .
C57 C60 2.811(11) no .
C58 C61 2.745(15) no .
C59 C62 2.734(12) no .
C66 C69 2.811(9) no .
C66 C74 2.899(8) no .
C67 C70 2.739(11) no .
C67 C73 3.565(8) no .
C68 C71 2.718(10) no .
C71 C73 3.108(7) no .
C71 C74 3.280(7) no .
C73 C76 2.808(8) no .
C74 C77 2.741(9) no .
C75 C78 2.760(11) no .
C78 C83 3.521(9) no .
C3 C63 3.301(12) no 2_566
C4 C63 3.372(10) no 2_566
C27 C67 3.476(11) no 1_655
C30 C77 3.527(9) no 2_555
C31 C76 3.415(10) no 2_555
C31 C77 3.444(9) no 2_555
C31 C79 3.574(12) no 2_555
C38 C86 3.54(3) no 2_666
C54 C91 3.483(18) no .
C63 C3 3.301(12) no 2_566
C63 C4 3.372(10) no 2_566
C67 C27 3.476(11) no 1_455
C70 C71 3.575(10) no 2_565
C71 C70 3.575(10) no 2_565
C76 C31 3.415(10) no 2_555
C77 C30 3.527(9) no 2_555
C77 C31 3.444(9) no 2_555
C79 C31 3.574(12) no 2_555
C79 C85 3.535(14) no 1_444
C85 C79 3.535(14) no 1_666
C86 C38 3.54(3) no 2_666
C91 C54 3.483(18) no .
Ni1 H28 3.0124 no .
Ni1 H30 3.0549 no .
Ni1 H65 2.8115 no .
Ni1 H78 3.5481 no .
Cl1 H28 3.0948 no .
Cl1 H30 2.7409 no .
Cl1 H49 3.2222 no .
Cl1 H51 2.6429 no .
Cl1 H80 3.3278 no .
Cl1 H84 3.5124 no .
N2 H4 3.1110 no .
N2 H12 2.4880 no .
N2 H28 2.5287 no .
N2 H41 3.4245 no .
N2 H82 3.1963 no .
N5 H3 3.1387 no .
N5 H28 3.4252 no .
N5 H49 2.5566 no .
N5 H65 2.6475 no .
N5 H67 3.3305 no .
C1 H3 3.2164 no .
C1 H4 3.1979 no .
C1 H12 3.1284 no .
C1 H28 2.6180 no .
C1 H49 3.2161 no .
C1 H65 2.6273 no .
C1 H82 3.0770 no .
C3 H12 2.8217 no .
C3 H28 3.3674 no .
C3 H41 3.4082 no .
C3 H49 3.5544 no .
C4 H12 3.5264 no .
C4 H49 2.8549 no .
C4 H67 3.2799 no .
C6 H3 2.7641 no .
C6 H8 3.2522 no .
C6 H10 3.2426 no .
C6 H12 2.6369 no .
C6 H18 3.2367 no .
C6 H28 2.6327 no .
C6 H41 2.8475 no .
C6 H81 3.2495 no .
C6 H82 2.8938 no .
C7 H3 3.2640 no .
C7 H18 2.5662 no .
C7 H21 3.3980 no .
C7 H25 3.4775 no .
C7 H41 3.5206 no .
C7 H82 2.7474 no .
C8 H10 3.2267 no .
C8 H12 3.2995 no .
C8 H18 2.7923 no .
C8 H21 3.2148 no .
C8 H27A 2.7583 no .
C8 H27B 2.7596 no .
C8 H27C 3.3005 no .
C8 H82 3.3539 no .
C9 H18 3.5556 no .
C9 H81 3.3740 no .
C10 H8 3.2295 no .
C10 H27A 3.1429 no .
C10 H27B 3.1349 no .
C10 H27C 2.5604 no .
C10 H28 3.2539 no .
C10 H34 3.2474 no .
C10 H41 2.9711 no .
C10 H81 2.9690 no .
C11 H30 3.4198 no .
C11 H34 3.3995 no .
C11 H41 2.4804 no .
C11 H81 2.9257 no .
C12 H3 3.2318 no .
C12 H8 2.6969 no .
C12 H14 2.6309 no .
C12 H18 2.7359 no .
C12 H21 2.7386 no .
C12 H25 2.6723 no .
C12 H82 3.0763 no .
C13 H3 2.8229 no .
C13 H8 3.4447 no .
C13 H15 3.2560 no .
C13 H17 3.2679 no .
C13 H21 2.7134 no .
C14 H3 3.3425 no .
C14 H12 2.6318 no .
C14 H18 3.2171 no .
C14 H21 3.3968 no .
C14 H72B 3.3260 no .
C15 H17 3.2199 no .
C15 H19A 2.7659 no .
C15 H19B 2.7545 no .
C15 H19C 3.2962 no .
C15 H72B 3.3971 no .
C16 H14 3.2641 no .
C16 H18 3.2584 no .
C17 H3 3.5927 no .
C17 H15 3.2147 no .
C17 H19A 3.1212 no .
C17 H19B 3.1354 no .
C17 H19C 2.5504 no .
C18 H3 2.9627 no .
C18 H8 3.5023 no .
C18 H12 3.2553 no .
C18 H14 3.2192 no .
C18 H21 2.9939 no .
C19 H15 2.6542 no .
C19 H17 2.6662 no .
C20 H8 2.6169 no .
C20 H14 3.0602 no .
C20 H22 3.2705 no .
C20 H24 3.2695 no .
C20 H82 3.3030 no .
C21 H8 2.6089 no .
C21 H12 3.3283 no .
C21 H25 3.2611 no .
C22 H8 3.5362 no .
C22 H24 3.2236 no .
C22 H26A 2.7742 no .
C22 H26B 2.7676 no .
C22 H26C 3.3065 no .
C23 H21 3.2510 no .
C23 H25 3.2787 no .
C24 H22 3.2274 no .
C24 H26A 3.1279 no .
C24 H26B 3.1309 no .
C24 H26C 2.5472 no .
C25 H8 3.5756 no .
C25 H12 2.5641 no .
C25 H21 3.2571 no .
C25 H70 3.4774 no .
C25 H71 3.1880 no .
C25 H82 2.9284 no .
C26 H22 2.6736 no .
C26 H24 2.6457 no .
C27 H8 2.6478 no .
C27 H10 2.6544 no .
C28 H10 2.6689 no .
C28 H30 2.6518 no .
C28 H34 2.7058 no .
C28 H37 2.6273 no .
C28 H41 2.7082 no .
C29 H10 2.5603 no .
C29 H31 3.2798 no .
C29 H33 3.2573 no .
C29 H37 2.8607 no .
C29 H81 3.5982 no .
C30 H10 3.4553 no .
C30 H28 2.5233 no .
C30 H34 3.2321 no .
C30 H37 3.5821 no .
C30 H80 3.1879 no .
C30 H81 3.2788 no .
C31 H33 3.2110 no .
C31 H35A 3.1229 no .
C31 H35B 3.1362 no .
C31 H35C 2.5440 no .
C31 H80 3.5438 no .
C32 H30 3.2724 no .
C32 H34 3.2455 no .
C33 H10 3.4327 no .
C33 H31 3.2114 no .
C33 H35A 2.7840 no .
C33 H35B 2.7766 no .
C33 H35C 3.3052 no .
C34 H10 2.5754 no .
C34 H28 3.2827 no .
C34 H30 3.2329 no .
C34 H37 3.3107 no .
C35 H31 2.6479 no .
C35 H33 2.6723 no .
C36 H10 3.5052 no .
C36 H34 2.7537 no .
C36 H38 3.2522 no .
C36 H40 3.2645 no .
C36 H58 3.5848 no .
C37 H28 2.7111 no .
C37 H34 3.1877 no .
C37 H41 3.1882 no .
C37 H58 2.9434 no .
C38 H40 3.2157 no .
C38 H42A 2.7641 no .
C38 H42B 2.7814 no .
C38 H42C 3.3013 no .
C38 H58 2.7108 no .
C39 H37 3.2344 no .
C39 H41 3.2780 no .
C39 H58 3.1931 no .
C39 H59 3.4926 no .
C40 H38 3.2169 no .
C40 H42A 3.1691 no .
C40 H42B 3.1413 no .
C40 H42C 2.5791 no .
C41 H3 3.2459 no .
C41 H28 3.1442 no .
C41 H34 3.3282 no .
C41 H37 3.1847 no .
C42 H38 2.6679 no .
C42 H40 2.6946 no .
C42 H59 3.3046 no .
C43 H4 2.7166 no .
C43 H45 3.2570 no .
C43 H47 3.2393 no .
C43 H49 2.6554 no .
C43 H62 3.4485 no .
C43 H65 2.6539 no .
C43 H67 2.9489 no .
C44 H4 3.0998 no .
C44 H51 3.1552 no .
C44 H62 2.6020 no .
C45 H47 3.2206 no .
C45 H49 3.2810 no .
C45 H62 2.6710 no .
C45 H64A 2.7607 no .
C45 H64B 2.7672 no .
C45 H64C 3.2961 no .
C46 H62 3.4905 no .
C47 H45 3.2222 no .
C47 H64A 3.1344 no .
C47 H64B 3.1263 no .
C47 H64C 2.5425 no .
C47 H65 3.2292 no .
C47 H67 3.0539 no .
C47 H78 3.4530 no .
C48 H67 2.5622 no .
C48 H78 3.0873 no .
C49 H4 3.1370 no .
C49 H45 2.6548 no .
C49 H51 2.6562 no .
C49 H55 2.7249 no .
C49 H58 2.6400 no .
C49 H62 2.6931 no .
C50 H45 2.5690 no .
C50 H52 3.2600 no .
C50 H54 3.2648 no .
C50 H58 3.2186 no .
C50 H62 3.4778 no .
C51 H45 3.2462 no .
C51 H49 2.6548 no .
C51 H55 3.2291 no .
C52 H54 3.2249 no .
C52 H56A 3.1598 no .
C52 H56B 3.1558 no .
C52 H56C 2.5868 no .
C53 H51 3.2493 no .
C53 H55 3.2578 no .
C54 H52 3.2243 no .
C54 H56A 2.7786 no .
C54 H56B 2.7844 no .
C54 H56C 3.3180 no .
C55 H45 2.8681 no .
C55 H49 3.2550 no .
C55 H51 3.2270 no .
C55 H62 3.5100 no .
C56 H52 2.6870 no .
C56 H54 2.6742 no .
C57 H4 2.6775 no .
C57 H45 3.3766 no .
C57 H55 2.5048 no .
C57 H59 3.2658 no .
C57 H61 3.2431 no .
C58 H4 3.1687 no .
C58 H49 2.5834 no .
C58 H55 3.0798 no .
C58 H62 3.2233 no .
C59 H42B 3.3861 no .
C59 H61 3.2072 no .
C59 H63A 2.7654 no .
C59 H63B 2.7609 no .
C59 H63C 3.2924 no .
C60 H58 3.2645 no .
C60 H62 3.2767 no .
C61 H4 3.5296 no .
C61 H55 3.4929 no .
C61 H59 3.2061 no .
C61 H63A 3.1229 no .
C61 H63B 3.1337 no .
C61 H63C 2.5475 no .
C62 H4 2.8925 no .
C62 H45 3.3249 no .
C62 H49 3.2578 no .
C62 H55 2.7394 no .
C62 H58 3.2197 no .
C63 H59 2.6550 no .
C63 H61 2.6566 no .
C64 H45 2.6510 no .
C64 H47 2.6421 no .
C65 H47 2.6570 no .
C65 H67 2.7238 no .
C65 H71 2.6276 no .
C65 H74 2.6986 no .
C65 H78 2.6431 no .
C65 H83 3.2911 no .
C66 H47 3.5652 no .
C66 H68 3.2564 no .
C66 H70 3.2548 no .
C66 H74 2.5550 no .
C67 H4 3.2944 no .
C67 H65 3.2067 no .
C67 H71 3.2102 no .
C67 H74 3.0974 no .
C68 H14 3.5180 no .
C68 H70 3.2166 no .
C68 H72A 3.1321 no .
C68 H72B 3.1425 no .
C68 H72C 2.5590 no .
C69 H14 2.8682 no .
C69 H67 3.2641 no .
C69 H71 3.2393 no .
C70 H12 3.5493 no .
C70 H14 2.8299 no .
C70 H25 3.5139 no .
C70 H68 3.2135 no .
C70 H72A 2.7868 no .
C70 H72B 2.7689 no .
C70 H72C 3.3081 no .
C71 H12 3.2268 no .
C71 H14 3.4905 no .
C71 H25 3.0709 no .
C71 H65 2.6497 no .
C71 H67 3.2132 no .
C71 H74 2.9187 no .
C72 H14 3.2174 no .
C72 H15 3.5097 no .
C72 H68 2.6600 no .
C72 H70 2.6792 no .
C73 H47 2.4694 no .
C73 H71 2.9993 no .
C73 H75 3.2623 no .
C73 H77 3.2556 no .
C73 H83 3.2628 no .
C74 H47 2.8151 no .
C74 H65 3.2337 no .
C74 H71 3.3095 no .
C74 H78 3.2282 no .
C75 H47 3.5896 no .
C75 H77 3.2391 no .
C75 H79A 2.7790 no .
C75 H79B 2.7835 no .
C75 H79C 3.3169 no .
C76 H74 3.2635 no .
C76 H78 3.2685 no .
C77 H75 3.2438 no .
C77 H79A 3.1523 no .
C77 H79B 3.1310 no .
C77 H79C 2.5576 no .
C78 H47 2.9999 no .
C78 H65 2.6097 no .
C78 H74 3.2288 no .
C78 H83 2.8980 no .
C78 H84 3.5038 no .
C79 H75 2.6918 no .
C79 H77 2.6643 no .
C80 H30 2.9133 no .
C80 H82 3.1651 no .
C80 H83 3.1994 no .
C81 H30 3.1183 no .
C81 H83 3.2248 no .
C81 H84 3.2042 no .
C82 H12 3.5989 no .
C82 H25 3.1619 no .
C82 H65 3.3757 no .
C82 H80 3.1699 no .
C82 H84 3.1986 no .
C83 H65 2.8226 no .
C83 H78 2.9339 no .
C83 H80 3.1920 no .
C83 H81 3.2248 no .
C84 H78 3.0063 no .
C84 H81 3.2102 no .
C84 H82 3.1926 no .
H3 H4 2.4892 no .
H3 H12 3.0698 no .
H3 H18 3.1744 no .
H3 H41 3.0287 no .
H4 H49 3.0870 no .
H4 H58 3.5588 no .
H4 H62 3.1598 no .
H4 H67 2.9562 no .
H8 H12 3.5609 no .
H8 H18 2.9669 no .
H8 H21 2.5243 no .
H8 H27A 2.6844 no .
H8 H27B 2.7015 no .
H8 H27C 3.5781 no .
H10 H27A 3.3164 no .
H10 H27B 3.3157 no .
H10 H27C 2.3306 no .
H10 H28 3.5073 no .
H10 H34 2.5814 no .
H10 H41 3.3378 no .
H10 H81 3.2858 no .
H12 H14 2.4775 no .
H12 H18 3.5170 no .
H12 H25 2.3647 no .
H12 H71 3.1932 no .
H12 H82 2.7887 no .
H14 H15 2.3166 no .
H14 H70 2.9141 no .
H14 H72B 2.6629 no .
H15 H19A 2.7174 no .
H15 H19B 2.6874 no .
H15 H19C 3.5828 no .
H15 H72B 2.7944 no .
H15 H72C 3.5188 no .
H17 H18 2.3323 no .
H17 H19A 3.3175 no .
H17 H19B 3.3369 no .
H17 H19C 2.3430 no .
H18 H21 3.0955 no .
H18 H41 3.0832 no .
H21 H22 2.3156 no .
H22 H26A 2.7205 no .
H22 H26B 2.7243 no .
H24 H25 2.3326 no .
H24 H26A 3.3009 no .
H24 H26B 3.3145 no .
H24 H26C 2.3179 no .
H25 H70 3.2893 no .
H25 H71 2.4184 no .
H25 H82 2.3821 no .
H25 H83 3.3732 no .
H28 H30 2.3185 no .
H28 H34 3.5852 no .
H28 H37 2.6325 no .
H28 H41 3.3661 no .
H28 H49 3.2321 no .
H28 H81 3.5796 no .
H30 H31 2.3446 no .
H30 H80 2.5422 no .
H30 H81 3.0100 no .
H31 H35A 3.2972 no .
H31 H35B 3.3226 no .
H31 H35C 2.3174 no .
H31 H80 3.2325 no .
H33 H34 2.3111 no .
H33 H35A 2.7344 no .
H33 H35B 2.7194 no .
H33 H35C 3.5971 no .
H34 H37 3.3369 no .
H34 H41 3.5682 no .
H37 H38 2.2915 no .
H37 H49 3.4156 no .
H37 H58 3.1950 no .
H38 H42A 2.7038 no .
H38 H42B 2.7367 no .
H38 H42C 3.5937 no .
H38 H58 2.8204 no .
H40 H41 2.3341 no .
H40 H42A 3.3758 no .
H40 H42B 3.3327 no .
H40 H42C 2.3760 no .
H42B H58 3.4878 no .
H42B H59 2.5144 no .
H45 H49 3.5312 no .
H45 H55 3.0185 no .
H45 H62 2.7140 no .
H45 H64A 2.7078 no .
H45 H64B 2.6948 no .
H45 H64C 3.5787 no .
H47 H64A 3.3157 no .
H47 H64B 3.2932 no .
H47 H64C 2.3095 no .
H47 H65 3.4696 no .
H47 H67 3.3689 no .
H47 H74 3.0607 no .
H47 H78 3.3371 no .
H49 H51 2.5048 no .
H49 H55 3.5126 no .
H49 H58 2.3974 no .
H49 H62 3.5383 no .
H51 H52 2.3068 no .
H52 H56A 3.3573 no .
H52 H56B 3.3368 no .
H52 H56C 2.3726 no .
H54 H55 2.3248 no .
H54 H56A 2.7266 no .
H54 H56B 2.7191 no .
H55 H58 3.4936 no .
H55 H62 2.9554 no .
H58 H59 2.3337 no .
H59 H63A 2.7153 no .
H59 H63B 2.6981 no .
H59 H63C 3.5818 no .
H61 H62 2.3464 no .
H61 H63A 3.3067 no .
H61 H63B 3.3296 no .
H61 H63C 2.3306 no .
H65 H67 3.4506 no .
H65 H71 2.5098 no .
H65 H74 3.4969 no .
H65 H78 2.4591 no .
H65 H82 3.4504 no .
H65 H83 2.4934 no .
H67 H68 2.3229 no .
H67 H74 3.4617 no .
H68 H72A 3.3178 no .
H68 H72B 3.3248 no .
H68 H72C 2.3365 no .
H70 H71 2.3091 no .
H70 H72A 2.7514 no .
H70 H72B 2.7104 no .
H71 H74 3.1855 no .
H71 H83 3.2339 no .
H74 H75 2.3366 no .
H75 H79A 2.7345 no .
H75 H79B 2.7475 no .
H77 H78 2.3156 no .
H77 H79A 3.3380 no .
H77 H79B 3.3132 no .
H77 H79C 2.3365 no .
H78 H83 2.5298 no .
H78 H84 2.6537 no .
H80 H81 2.4789 no .
H80 H84 2.5467 no .
H81 H82 2.5547 no .
H82 H83 2.5496 no .
H83 H84 2.5225 no .
Cl1 H77 3.1870 no 2_555
Cl1 H78 2.9387 no 2_555
Cl1 H84 2.7360 no 2_555
C3 H63A 3.2734 no 2_566
C3 H63B 3.1521 no 2_566
C3 H63C 2.9306 no 2_566
C4 H63A 2.9780 no 2_566
C4 H63B 3.2579 no 2_566
C4 H63C 3.3237 no 2_566
C8 H26C 3.1723 no 2_665
C8 H42C 3.2440 no 2_666
C9 H26C 3.4111 no 2_665
C9 H42C 3.2860 no 2_666
C10 H64A 3.3972 no 1_655
C14 H63B 3.1926 no 2_566
C14 H75 3.5289 no 2_565
C14 H79A 3.2512 no 2_565
C15 H63B 2.9223 no 2_566
C15 H79A 2.8292 no 2_565
C16 H63B 3.2053 no 2_566
C17 H63C 3.5761 no 2_566
C18 H42A 3.5863 no 2_666
C18 H42C 3.5762 no 2_666
C19 H33 3.4800 no 2_666
C19 H34 3.3666 no 2_666
C19 H55 3.1126 no 2_566
C20 H75 3.2221 no 2_565
C21 H75 2.9993 no 2_565
C22 H35A 3.5269 no 1_565
C22 H35C 3.5295 no 1_565
C22 H75 2.9740 no 2_565
C23 H74 3.3328 no 2_565
C23 H75 3.1377 no 2_565
C24 H26A 3.2184 no 2_665
C24 H74 3.0275 no 2_565
C24 H75 3.3209 no 2_565
C25 H26A 3.0711 no 2_665
C25 H74 3.5550 no 2_565
C25 H75 3.3700 no 2_565
C26 H27B 3.3811 no 2_665
C26 H35C 3.5398 no 1_565
C26 H82 3.4678 no 2_665
C27 H26C 3.3184 no 2_665
C27 H42C 3.2317 no 2_666
C27 H62 3.3178 no 1_655
C27 H67 2.7316 no 1_655
C27 H68 3.3240 no 1_655
C29 H64A 3.5076 no 1_655
C30 H64A 3.2387 no 1_655
C30 H77 3.2263 no 2_555
C31 H64A 3.0669 no 1_655
C31 H64B 3.3058 no 1_655
C31 H77 3.4989 no 2_555
C31 H79B 3.1596 no 2_555
C31 H79C 3.5942 no 2_555
C32 H45 3.4354 no 1_655
C32 H64A 3.1830 no 1_655
C32 H64B 3.2957 no 1_655
C32 H79B 2.9190 no 2_555
C33 H19C 3.3444 no 2_666
C33 H45 3.3045 no 1_655
C33 H55 3.5600 no 1_655
C33 H64A 3.4435 no 1_655
C33 H79B 3.3711 no 2_555
C34 H19C 3.1264 no 2_666
C35 H22 3.3016 no 1_545
C35 H45 3.4854 no 1_655
C35 H56A 3.5594 no 1_655
C35 H64B 3.4042 no 1_655
C35 H79B 3.1826 no 2_555
C39 H17 3.2315 no 2_666
C39 H18 3.5282 no 2_666
C40 H17 2.9929 no 2_666
C40 H18 3.3775 no 2_666
C41 H17 3.3136 no 2_666
C42 H18 3.2761 no 2_666
C42 H27A 3.1813 no 2_666
C42 H56B 3.4786 no 2_556
C45 H27C 3.5364 no 1_455
C45 H35B 3.5490 no 1_455
C45 H80 3.5849 no 2_555
C46 H27C 3.4167 no 1_455
C46 H80 3.0345 no 2_555
C47 H31 3.5944 no 2_555
C47 H80 3.3475 no 2_555
C51 H77 3.2566 no 2_555
C51 H84 3.0399 no 2_555
C52 H77 3.4575 no 2_555
C52 H84 3.4940 no 2_555
C53 H35A 3.5259 no 1_455
C53 H35B 3.2883 no 1_455
C54 H33 3.0663 no 1_455
C54 H35A 3.4187 no 1_455
C54 H35B 3.2286 no 1_455
C55 H19A 3.3409 no 2_566
C55 H33 2.9931 no 1_455
C55 H35B 3.4975 no 1_455
C56 H35A 3.5770 no 1_455
C56 H42A 3.3581 no 2_556
C56 H72C 3.1062 no 1_545
C57 H63A 3.4759 no 2_566
C58 H63A 3.2617 no 2_566
C59 H19A 3.3778 no 2_566
C59 H63A 2.9417 no 2_566
C59 H63C 3.5696 no 2_566
C60 H19A 3.0389 no 2_566
C60 H63A 2.8270 no 2_566
C61 H19A 3.0141 no 2_566
C61 H27C 3.5805 no 1_455
C61 H63A 3.0209 no 2_566
C62 H19A 3.3457 no 2_566
C62 H27C 3.1276 no 1_455
C62 H63A 3.3649 no 2_566
C63 H3 2.7299 no 2_566
C63 H4 2.8670 no 2_566
C63 H63A 3.5024 no 2_566
C64 H64B 3.4057 no 2_455
C64 H64C 3.5477 no 2_455
C64 H80 3.0721 no 2_555
C64 H81 3.3901 no 1_455
C67 H27A 3.4152 no 1_455
C67 H27B 2.9318 no 1_455
C67 H27C 3.5407 no 1_455
C68 H27A 3.3906 no 1_455
C68 H27B 3.3258 no 1_455
C70 H70 3.4019 no 2_565
C70 H71 3.2186 no 2_565
C70 H74 3.5649 no 2_565
C71 H70 3.0867 no 2_565
C72 H52 3.2373 no 1_565
C72 H56C 2.9859 no 1_565
C73 H70 3.5142 no 2_565
C74 H70 2.7575 no 2_565
C75 H31 3.5209 no 2_555
C75 H70 2.9937 no 2_565
C75 H72B 3.1186 no 2_565
C76 H31 3.1712 no 2_555
C76 H72B 2.9508 no 2_565
C77 H30 3.3193 no 2_555
C77 H31 3.1693 no 2_555
C77 H51 3.3663 no 2_555
C77 H52 3.3336 no 2_555
C77 H72A 3.5267 no 2_565
C77 H72B 3.4126 no 2_565
C78 H31 3.5355 no 2_555
C78 H72A 3.5480 no 2_565
C79 H15 3.4471 no 2_565
C79 H72B 3.3336 no 2_565
C80 H64B 3.1109 no 2_555
C81 H26A 3.5171 no 2_665
C81 H26B 3.5861 no 2_665
C82 H26A 3.0134 no 2_665
C83 H52 3.5381 no 2_555
C84 H51 3.3553 no 2_555
C85 H19B 3.2393 no .
C85 H19B 3.3714 no 2_676
C85 H19C 3.5330 no .
C85 H33 3.4223 no 2_666
C85 H79A 3.5956 no 1_666
C85 H79B 3.0985 no 1_666
C85 H79C 3.3505 no 1_666
C86 H19B 3.5080 no .
C86 H38 3.2309 no 2_666
C86 H54 3.3940 no 1_665
C87 H19B 3.5087 no .
C87 H54 3.2135 no 1_665
C87 H56A 3.5138 no 1_665
C88 H19B 3.0786 no .
C88 H19B 3.3060 no 2_676
C88 H79B 3.5981 no 2_565
C91 H38 3.1167 no .
C91 H56B 3.3404 no 2_556
C92 H54 3.5907 no 2_556
C92 H56B 3.4652 no .
C93 H15 3.3136 no 1_545
C93 H19B 3.4679 no 1_545
C93 H56B 3.4871 no .
H3 C63 2.7299 no 2_566
H3 H63A 2.9484 no 2_566
H3 H63B 2.6257 no 2_566
H3 H63C 2.2015 no 2_566
H4 C63 2.8670 no 2_566
H4 H63A 2.2840 no 2_566
H4 H63B 2.8325 no 2_566
H4 H63C 3.0489 no 2_566
H8 H26A 3.4802 no 2_665
H8 H26C 2.8489 no 2_665
H8 H42A 3.5231 no 2_666
H8 H42C 3.0617 no 2_666
H10 H62 3.2235 no 1_655
H10 H64A 2.9066 no 1_655
H14 H63B 3.5266 no 2_566
H14 H75 3.1066 no 2_565
H14 H79A 3.2455 no 2_565
H15 C79 3.4471 no 2_565
H15 C93 3.3136 no 1_565
H15 H63B 3.1207 no 2_566
H15 H79A 2.4760 no 2_565
H17 C39 3.2315 no 2_666
H17 C40 2.9929 no 2_666
H17 C41 3.3136 no 2_666
H17 H34 3.2570 no 2_666
H17 H40 3.1841 no 2_666
H18 C39 3.5282 no 2_666
H18 C40 3.3775 no 2_666
H18 C42 3.2761 no 2_666
H18 H40 2.9956 no 2_666
H18 H42A 3.1484 no 2_666
H18 H42C 2.7930 no 2_666
H19A C55 3.3409 no 2_566
H19A C59 3.3778 no 2_566
H19A C60 3.0389 no 2_566
H19A C61 3.0141 no 2_566
H19A C62 3.3457 no 2_566
H19A H33 3.5789 no 2_666
H19A H55 2.4684 no 2_566
H19A H61 3.3358 no 2_566
H19A H63B 3.4015 no 2_566
H19B C85 3.2393 no .
H19B C85 3.3714 no 2_676
H19B C86 3.5080 no .
H19B C87 3.5087 no .
H19B C88 3.0786 no .
H19B C88 3.3060 no 2_676
H19B C93 3.4679 no 1_565
H19B H33 3.5066 no 2_666
H19B H54 3.2898 no 2_566
H19B H55 3.2588 no 2_566
H19B H79A 3.5836 no 2_565
H19C C33 3.3444 no 2_666
H19C C34 3.1264 no 2_666
H19C C85 3.5330 no .
H19C H33 2.8414 no 2_666
H19C H34 2.3906 no 2_666
H19C H55 3.1481 no 2_566
H19C H61 3.5878 no 2_566
H21 H42A 3.1818 no 2_666
H21 H56A 3.3992 no 1_665
H21 H75 3.4254 no 2_565
H22 C35 3.3016 no 1_565
H22 H35A 2.8428 no 1_565
H22 H35C 2.9657 no 1_565
H22 H56A 2.9119 no 1_665
H22 H75 3.4061 no 2_565
H24 H26A 3.3813 no 2_665
H24 H74 2.9944 no 2_565
H25 H26A 3.1543 no 2_665
H26A C24 3.2184 no 2_665
H26A C25 3.0711 no 2_665
H26A C81 3.5171 no 2_665
H26A C82 3.0134 no 2_665
H26A H8 3.4802 no 2_665
H26A H24 3.3813 no 2_665
H26A H25 3.1543 no 2_665
H26A H81 3.5201 no 2_665
H26A H82 2.6392 no 2_665
H26B C81 3.5861 no 2_665
H26B H27B 3.4502 no 2_665
H26B H35C 2.7121 no 1_565
H26B H47 3.4788 no 2_565
H26B H64C 3.5085 no 2_565
H26B H74 3.5211 no 2_565
H26B H81 3.3550 no 2_665
H26C C8 3.1723 no 2_665
H26C C9 3.4111 no 2_665
H26C C27 3.3184 no 2_665
H26C H8 2.8489 no 2_665
H26C H27B 2.5202 no 2_665
H26C H74 3.5649 no 2_565
H27A C42 3.1813 no 2_666
H27A C67 3.4152 no 1_655
H27A C68 3.3906 no 1_655
H27A H42B 3.1213 no 2_666
H27A H42C 2.4456 no 2_666
H27A H61 3.5344 no 1_655
H27A H62 3.5647 no 1_655
H27A H67 2.8050 no 1_655
H27A H68 2.7479 no 1_655
H27B C26 3.3811 no 2_665
H27B C67 2.9318 no 1_655
H27B C68 3.3258 no 1_655
H27B H26B 3.4502 no 2_665
H27B H26C 2.5202 no 2_665
H27B H67 2.2951 no 1_655
H27B H68 3.0575 no 1_655
H27C C45 3.5364 no 1_655
H27C C46 3.4167 no 1_655
H27C C61 3.5805 no 1_655
H27C C62 3.1276 no 1_655
H27C C67 3.5407 no 1_655
H27C H61 3.2603 no 1_655
H27C H62 2.3759 no 1_655
H27C H64A 3.4788 no 1_655
H27C H67 2.6512 no 1_655
H30 C77 3.3193 no 2_555
H30 H77 2.9721 no 2_555
H31 C47 3.5944 no 2_555
H31 C75 3.5209 no 2_555
H31 C76 3.1712 no 2_555
H31 C77 3.1693 no 2_555
H31 C78 3.5355 no 2_555
H31 H47 2.8545 no 2_555
H31 H64A 3.4264 no 1_655
H31 H64B 3.3073 no 1_655
H31 H64C 2.8957 no 2_555
H31 H77 3.4494 no 2_555
H31 H79B 3.3751 no 2_555
H33 C19 3.4800 no 2_666
H33 C54 3.0663 no 1_655
H33 C55 2.9931 no 1_655
H33 C85 3.4223 no 2_666
H33 H19A 3.5789 no 2_666
H33 H19B 3.5066 no 2_666
H33 H19C 2.8414 no 2_666
H33 H45 3.1325 no 1_655
H33 H54 2.8512 no 1_655
H33 H55 2.7108 no 1_655
H34 C19 3.3666 no 2_666
H34 H17 3.2570 no 2_666
H34 H19C 2.3906 no 2_666
H35A C22 3.5269 no 1_545
H35A C53 3.5259 no 1_655
H35A C54 3.4187 no 1_655
H35A C56 3.5770 no 1_655
H35A H22 2.8428 no 1_545
H35A H54 3.3121 no 1_655
H35A H56A 2.8197 no 1_655
H35A H79B 2.7431 no 2_555
H35B C45 3.5490 no 1_655
H35B C53 3.2883 no 1_655
H35B C54 3.2286 no 1_655
H35B C55 3.4975 no 1_655
H35B H45 2.7293 no 1_655
H35B H54 3.5308 no 1_655
H35B H56A 3.4597 no 1_655
H35B H64B 3.0595 no 1_655
H35C C22 3.5295 no 1_545
H35C C26 3.5398 no 1_545
H35C H22 2.9657 no 1_545
H35C H26B 2.7121 no 1_545
H35C H64B 3.3337 no 1_655
H35C H64C 3.5102 no 2_555
H35C H79B 3.3860 no 2_555
H37 H79C 3.2837 no 2_555
H38 C86 3.2309 no 2_666
H38 C91 3.1167 no .
H38 H56B 3.2617 no 2_556
H40 H17 3.1841 no 2_666
H40 H18 2.9956 no 2_666
H40 H40 3.4294 no 2_666
H40 H41 3.1886 no 2_666
H41 H40 3.1886 no 2_666
H42A C18 3.5863 no 2_666
H42A C56 3.3581 no 2_556
H42A H8 3.5231 no 2_666
H42A H18 3.1484 no 2_666
H42A H21 3.1818 no 2_666
H42A H56A 3.1299 no 2_556
H42A H56B 2.8798 no 2_556
H42A H56C 3.5516 no 2_556
H42B H27A 3.1213 no 2_666
H42B H56B 3.2172 no 2_556
H42B H68 3.4559 no 2_566
H42C C8 3.2440 no 2_666
H42C C9 3.2860 no 2_666
H42C C18 3.5762 no 2_666
H42C C27 3.2317 no 2_666
H42C H8 3.0617 no 2_666
H42C H18 2.7930 no 2_666
H42C H27A 2.4456 no 2_666
H45 C32 3.4354 no 1_455
H45 C33 3.3045 no 1_455
H45 C35 3.4854 no 1_455
H45 H33 3.1325 no 1_455
H45 H35B 2.7293 no 1_455
H47 H26B 3.4788 no 2_565
H47 H31 2.8545 no 2_555
H47 H80 3.4663 no 2_555
H51 C77 3.3663 no 2_555
H51 C84 3.3553 no 2_555
H51 H77 2.6074 no 2_555
H51 H78 3.3010 no 2_555
H51 H84 2.5593 no 2_555
H52 C72 3.2373 no 1_545
H52 C77 3.3336 no 2_555
H52 C83 3.5381 no 2_555
H52 H72A 2.7726 no 1_545
H52 H72B 3.3543 no 1_545
H52 H72C 3.0704 no 1_545
H52 H77 3.0102 no 2_555
H52 H83 3.0519 no 2_555
H52 H84 3.4035 no 2_555
H54 C86 3.3940 no 1_445
H54 C87 3.2135 no 1_445
H54 C92 3.5907 no 2_556
H54 H19B 3.2898 no 2_566
H54 H33 2.8512 no 1_455
H54 H35A 3.3121 no 1_455
H54 H35B 3.5308 no 1_455
H55 C19 3.1126 no 2_566
H55 C33 3.5600 no 1_455
H55 H19A 2.4684 no 2_566
H55 H19B 3.2588 no 2_566
H55 H19C 3.1481 no 2_566
H55 H33 2.7108 no 1_455
H56A C35 3.5594 no 1_455
H56A C87 3.5138 no 1_445
H56A H21 3.3992 no 1_445
H56A H22 2.9119 no 1_445
H56A H35A 2.8197 no 1_455
H56A H35B 3.4597 no 1_455
H56A H42A 3.1299 no 2_556
H56B C42 3.4786 no 2_556
H56B C91 3.3404 no 2_556
H56B C92 3.4652 no .
H56B C93 3.4871 no .
H56B H38 3.2617 no 2_556
H56B H42A 2.8798 no 2_556
H56B H42B 3.2172 no 2_556
H56B H72C 3.2804 no 1_545
H56C C72 2.9859 no 1_545
H56C H42A 3.5516 no 2_556
H56C H72A 2.9505 no 1_545
H56C H72B 3.5291 no 1_545
H56C H72C 2.2117 no 1_545
H59 H63A 3.3683 no 2_566
H61 H19A 3.3358 no 2_566
H61 H19C 3.5878 no 2_566
H61 H27A 3.5344 no 1_455
H61 H27C 3.2603 no 1_455
H61 H63A 3.4649 no 2_566
H62 C27 3.3178 no 1_455
H62 H10 3.2235 no 1_455
H62 H27A 3.5647 no 1_455
H62 H27C 2.3759 no 1_455
H63A C3 3.2734 no 2_566
H63A C4 2.9780 no 2_566
H63A C57 3.4759 no 2_566
H63A C58 3.2617 no 2_566
H63A C59 2.9417 no 2_566
H63A C60 2.8270 no 2_566
H63A C61 3.0209 no 2_566
H63A C62 3.3649 no 2_566
H63A C63 3.5024 no 2_566
H63A H3 2.9484 no 2_566
H63A H4 2.2840 no 2_566
H63A H59 3.3683 no 2_566
H63A H61 3.4649 no 2_566
H63A H63A 3.1853 no 2_566
H63B C3 3.1521 no 2_566
H63B C4 3.2579 no 2_566
H63B C14 3.1926 no 2_566
H63B C15 2.9223 no 2_566
H63B C16 3.2053 no 2_566
H63B H3 2.6257 no 2_566
H63B H4 2.8325 no 2_566
H63B H14 3.5266 no 2_566
H63B H15 3.1207 no 2_566
H63B H19A 3.4015 no 2_566
H63C C3 2.9306 no 2_566
H63C C4 3.3237 no 2_566
H63C C17 3.5761 no 2_566
H63C C59 3.5696 no 2_566
H63C H3 2.2015 no 2_566
H63C H4 3.0489 no 2_566
H64A C10 3.3972 no 1_455
H64A C29 3.5076 no 1_455
H64A C30 3.2387 no 1_455
H64A C31 3.0669 no 1_455
H64A C32 3.1830 no 1_455
H64A C33 3.4435 no 1_455
H64A H10 2.9066 no 1_455
H64A H27C 3.4788 no 1_455
H64A H31 3.4264 no 1_455
H64A H81 2.8106 no 1_455
H64B C31 3.3058 no 1_455
H64B C32 3.2957 no 1_455
H64B C35 3.4042 no 1_455
H64B C64 3.4057 no 2_455
H64B C80 3.1109 no 2_555
H64B H31 3.3073 no 1_455
H64B H35B 3.0595 no 1_455
H64B H35C 3.3337 no 1_455
H64B H64B 3.1378 no 2_455
H64B H64C 2.8760 no 2_455
H64B H80 2.5558 no 2_555
H64C C64 3.5477 no 2_455
H64C H26B 3.5085 no 2_565
H64C H31 2.8957 no 2_555
H64C H35C 3.5102 no 2_555
H64C H64B 2.8760 no 2_455
H64C H64C 3.4380 no 2_455
H64C H80 3.2172 no 2_555
H64C H81 3.0725 no 1_455
H67 C27 2.7316 no 1_455
H67 H27A 2.8050 no 1_455
H67 H27B 2.2951 no 1_455
H67 H27C 2.6512 no 1_455
H68 C27 3.3240 no 1_455
H68 H27A 2.7479 no 1_455
H68 H27B 3.0575 no 1_455
H68 H42B 3.4559 no 2_566
H70 C70 3.4019 no 2_565
H70 C71 3.0867 no 2_565
H70 C73 3.5142 no 2_565
H70 C74 2.7575 no 2_565
H70 C75 2.9937 no 2_565
H70 H70 3.3792 no 2_565
H70 H71 2.8368 no 2_565
H70 H74 2.6222 no 2_565
H70 H75 3.0323 no 2_565
H71 C70 3.2186 no 2_565
H71 H70 2.8368 no 2_565
H71 H72A 3.3578 no 2_565
H72A C77 3.5267 no 2_565
H72A C78 3.5480 no 2_565
H72A H52 2.7726 no 1_565
H72A H56C 2.9505 no 1_565
H72A H71 3.3578 no 2_565
H72A H83 3.0509 no 2_565
H72B C75 3.1186 no 2_565
H72B C76 2.9508 no 2_565
H72B C77 3.4126 no 2_565
H72B C79 3.3336 no 2_565
H72B H52 3.3543 no 1_565
H72B H56C 3.5291 no 1_565
H72B H75 3.3656 no 2_565
H72B H79A 2.8434 no 2_565
H72C C56 3.1062 no 1_565
H72C H52 3.0704 no 1_565
H72C H56B 3.2804 no 1_565
H72C H56C 2.2117 no 1_565
H74 C23 3.3328 no 2_565
H74 C24 3.0275 no 2_565
H74 C25 3.5550 no 2_565
H74 C70 3.5649 no 2_565
H74 H24 2.9944 no 2_565
H74 H26B 3.5211 no 2_565
H74 H26C 3.5649 no 2_565
H74 H70 2.6222 no 2_565
H75 C14 3.5289 no 2_565
H75 C20 3.2221 no 2_565
H75 C21 2.9993 no 2_565
H75 C22 2.9740 no 2_565
H75 C23 3.1377 no 2_565
H75 C24 3.3209 no 2_565
H75 C25 3.3700 no 2_565
H75 H14 3.1066 no 2_565
H75 H21 3.4254 no 2_565
H75 H22 3.4061 no 2_565
H75 H70 3.0323 no 2_565
H75 H72B 3.3656 no 2_565
H77 Cl1 3.1870 no 2_555
H77 C30 3.2263 no 2_555
H77 C31 3.4989 no 2_555
H77 C51 3.2566 no 2_555
H77 C52 3.4575 no 2_555
H77 H30 2.9721 no 2_555
H77 H31 3.4494 no 2_555
H77 H51 2.6074 no 2_555
H77 H52 3.0102 no 2_555
H78 Cl1 2.9387 no 2_555
H78 H51 3.3010 no 2_555
H79A C14 3.2512 no 2_565
H79A C15 2.8292 no 2_565
H79A C85 3.5956 no 1_444
H79A H14 3.2455 no 2_565
H79A H15 2.4760 no 2_565
H79A H19B 3.5836 no 2_565
H79A H72B 2.8434 no 2_565
H79B C31 3.1596 no 2_555
H79B C32 2.9190 no 2_555
H79B C33 3.3711 no 2_555
H79B C35 3.1826 no 2_555
H79B C85 3.0985 no 1_444
H79B C88 3.5981 no 2_565
H79B H31 3.3751 no 2_555
H79B H35A 2.7431 no 2_555
H79B H35C 3.3860 no 2_555
H79C C31 3.5942 no 2_555
H79C C85 3.3505 no 1_444
H79C H37 3.2837 no 2_555
H80 C45 3.5849 no 2_555
H80 C46 3.0345 no 2_555
H80 C47 3.3475 no 2_555
H80 C64 3.0721 no 2_555
H80 H47 3.4663 no 2_555
H80 H64B 2.5558 no 2_555
H80 H64C 3.2172 no 2_555
H81 C64 3.3901 no 1_655
H81 H26A 3.5201 no 2_665
H81 H26B 3.3550 no 2_665
H81 H64A 2.8106 no 1_655
H81 H64C 3.0725 no 1_655
H82 C26 3.4678 no 2_665
H82 H26A 2.6392 no 2_665
H83 H52 3.0519 no 2_555
H83 H72A 3.0509 no 2_565
H84 Cl1 2.7360 no 2_555
H84 C51 3.0399 no 2_555
H84 C52 3.4940 no 2_555
H84 H51 2.5593 no 2_555
H84 H52 3.4035 no 2_555
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Ni1 C1 N2 125.2(6) no . . .
Cl1 Ni1 C1 N5 -49.6(6) no . . .
Cl1 Ni1 C80 C81 -142.4(3) no . . .
Cl1 Ni1 C80 C84 98.7(3) no . . .
Cl1 Ni1 C81 C80 48.6(4) no . . .
Cl1 Ni1 C81 C82 168.06(10) no . . .
Cl1 Ni1 C83 C82 -156.93(12) no . . .
Cl1 Ni1 C83 C84 -37.4(4) no . . .
Cl1 Ni1 C84 C80 -88.9(3) no . . .
Cl1 Ni1 C84 C83 153.8(2) no . . .
C1 Ni1 C80 C81 -22.8(10) no . . .
C1 Ni1 C80 C84 -141.7(7) no . . .
C80 Ni1 C1 N2 4.5(12) no . . .
C80 Ni1 C1 N5 -170.2(6) no . . .
C1 Ni1 C81 C80 169.6(3) no . . .
C1 Ni1 C81 C82 -71.0(4) no . . .
C81 Ni1 C1 N2 -11.2(8) no . . .
C81 Ni1 C1 N5 174.0(5) no . . .
C1 Ni1 C82 C81 123.6(3) no . . .
C1 Ni1 C82 C83 -121.9(3) no . . .
C82 Ni1 C1 N2 -49.1(6) no . . .
C82 Ni1 C1 N5 136.1(6) no . . .
C1 Ni1 C83 C82 72.4(4) no . . .
C1 Ni1 C83 C84 -168.1(3) no . . .
C83 Ni1 C1 N2 -87.4(6) no . . .
C83 Ni1 C1 N5 97.9(6) no . . .
C1 Ni1 C84 C80 143.0(5) no . . .
C1 Ni1 C84 C83 25.7(8) no . . .
C84 Ni1 C1 N2 -105.1(7) no . . .
C84 Ni1 C1 N5 80.1(9) no . . .
C80 Ni1 C81 C80 -0.0(4) no . . .
C80 Ni1 C81 C82 119.5(6) no . . .
C81 Ni1 C80 C81 0.0(4) no . . .
C81 Ni1 C80 C84 -118.9(7) no . . .
C80 Ni1 C82 C81 -35.4(3) no . . .
C80 Ni1 C82 C83 79.1(3) no . . .
C82 Ni1 C80 C81 37.7(3) no . . .
C82 Ni1 C80 C84 -81.2(4) no . . .
C80 Ni1 C83 C82 -81.0(3) no . . .
C80 Ni1 C83 C84 38.4(3) no . . .
C83 Ni1 C80 C81 81.6(4) no . . .
C83 Ni1 C80 C84 -37.2(3) no . . .
C80 Ni1 C84 C80 0.0(4) no . . .
C80 Ni1 C84 C83 -117.2(5) no . . .
C84 Ni1 C80 C81 118.9(6) no . . .
C84 Ni1 C80 C84 0.0(3) no . . .
C81 Ni1 C82 C81 -0.0(3) no . . .
C81 Ni1 C82 C83 114.5(4) no . . .
C82 Ni1 C81 C80 -119.5(5) no . . .
C82 Ni1 C81 C82 -0.0(3) no . . .
C81 Ni1 C83 C82 -39.8(3) no . . .
C81 Ni1 C83 C84 79.7(3) no . . .
C83 Ni1 C81 C80 -79.7(3) no . . .
C83 Ni1 C81 C82 39.7(3) no . . .
C81 Ni1 C84 C80 35.9(3) no . . .
C81 Ni1 C84 C83 -81.3(4) no . . .
C84 Ni1 C81 C80 -37.7(3) no . . .
C84 Ni1 C81 C82 81.7(4) no . . .
C82 Ni1 C83 C82 0.0(3) no . . .
C82 Ni1 C83 C84 119.5(5) no . . .
C83 Ni1 C82 C81 -114.5(5) no . . .
C83 Ni1 C82 C83 0.0(3) no . . .
C82 Ni1 C84 C80 79.8(4) no . . .
C82 Ni1 C84 C83 -37.5(3) no . . .
C84 Ni1 C82 C81 -78.6(3) no . . .
C84 Ni1 C82 C83 35.9(3) no . . .
C83 Ni1 C84 C80 117.2(5) no . . .
C83 Ni1 C84 C83 0.0(3) no . . .
C84 Ni1 C83 C82 -119.5(5) no . . .
C84 Ni1 C83 C84 0.0(3) no . . .
C1 N2 C3 C4 -0.2(8) no . . .
C3 N2 C1 Ni1 -176.7(5) no . . .
C3 N2 C1 N5 -0.8(7) no . . .
C1 N2 C6 C7 107.8(7) no . . .
C1 N2 C6 C11 -73.6(8) no . . .
C6 N2 C1 Ni1 1.3(10) no . . .
C6 N2 C1 N5 177.2(6) no . . .
C3 N2 C6 C7 -74.3(7) no . . .
C3 N2 C6 C11 104.2(6) no . . .
C6 N2 C3 C4 -178.3(5) no . . .
C1 N5 C4 C3 -1.7(8) no . . .
C4 N5 C1 Ni1 177.3(6) no . . .
C4 N5 C1 N2 1.6(7) no . . .
C1 N5 C43 C44 114.8(7) no . . .
C1 N5 C43 C48 -71.8(8) no . . .
C43 N5 C1 Ni1 -2.7(11) no . . .
C43 N5 C1 N2 -178.4(6) no . . .
C4 N5 C43 C44 -65.1(8) no . . .
C4 N5 C43 C48 108.3(6) no . . .
C43 N5 C4 C3 178.2(5) no . . .
N2 C3 C4 N5 1.1(7) no . . .
N2 C6 C7 C8 -177.0(4) no . . .
N2 C6 C7 C12 4.9(7) no . . .
N2 C6 C11 C10 177.0(4) no . . .
N2 C6 C11 C28 -6.3(7) no . . .
C7 C6 C11 C10 -4.5(7) no . . .
C7 C6 C11 C28 172.3(4) no . . .
C11 C6 C7 C8 4.5(7) no . . .
C11 C6 C7 C12 -173.7(4) no . . .
C6 C7 C8 C9 -1.6(7) no . . .
C6 C7 C12 C13 87.0(5) no . . .
C6 C7 C12 C20 -149.1(5) no . . .
C8 C7 C12 C13 -91.1(6) no . . .
C8 C7 C12 C20 32.8(6) no . . .
C12 C7 C8 C9 176.5(4) no . . .
C7 C8 C9 C10 -1.1(8) no . . .
C7 C8 C9 C27 178.3(5) no . . .
C8 C9 C10 C11 1.1(8) no . . .
C27 C9 C10 C11 -178.3(5) no . . .
C9 C10 C11 C6 1.6(8) no . . .
C9 C10 C11 C28 -175.1(5) no . . .
C6 C11 C28 C29 151.2(5) no . . .
C6 C11 C28 C36 -79.8(6) no . . .
C10 C11 C28 C29 -32.2(6) no . . .
C10 C11 C28 C36 96.9(6) no . . .
C7 C12 C13 C14 -162.2(5) no . . .
C7 C12 C13 C18 19.7(8) no . . .
C7 C12 C20 C21 -84.5(6) no . . .
C7 C12 C20 C25 95.5(6) no . . .
C13 C12 C20 C21 39.9(8) no . . .
C13 C12 C20 C25 -140.1(5) no . . .
C20 C12 C13 C14 72.5(6) no . . .
C20 C12 C13 C18 -105.6(7) no . . .
C12 C13 C14 C15 -177.8(6) no . . .
C12 C13 C18 C17 178.3(6) no . . .
C14 C13 C18 C17 0.3(10) no . . .
C18 C13 C14 C15 0.4(10) no . . .
C13 C14 C15 C16 -1.0(11) no . . .
C14 C15 C16 C17 0.8(11) no . . .
C14 C15 C16 C19 -178.8(6) no . . .
C15 C16 C17 C18 -0.1(11) no . . .
C19 C16 C17 C18 179.5(7) no . . .
C16 C17 C18 C13 -0.4(11) no . . .
C12 C20 C21 C22 179.2(6) no . . .
C12 C20 C25 C24 -179.7(6) no . . .
C21 C20 C25 C24 0.2(10) no . . .
C25 C20 C21 C22 -0.8(10) no . . .
C20 C21 C22 C23 1.5(11) no . . .
C21 C22 C23 C24 -1.5(12) no . . .
C21 C22 C23 C26 178.2(7) no . . .
C22 C23 C24 C25 1.0(13) no . . .
C26 C23 C24 C25 -178.7(8) no . . .
C23 C24 C25 C20 -0.3(12) no . . .
C11 C28 C29 C30 -92.3(6) no . . .
C11 C28 C29 C34 86.3(7) no . . .
C11 C28 C36 C37 175.1(5) no . . .
C11 C28 C36 C41 -5.7(9) no . . .
C29 C28 C36 C37 -56.5(7) no . . .
C29 C28 C36 C41 122.7(7) no . . .
C36 C28 C29 C30 139.7(6) no . . .
C36 C28 C29 C34 -41.6(8) no . . .
C28 C29 C30 C31 176.5(6) no . . .
C28 C29 C34 C33 -175.6(6) no . . .
C30 C29 C34 C33 3.0(11) no . . .
C34 C29 C30 C31 -2.2(10) no . . .
C29 C30 C31 C32 0.1(11) no . . .
C30 C31 C32 C33 1.2(11) no . . .
C30 C31 C32 C35 -179.4(6) no . . .
C31 C32 C33 C34 -0.4(11) no . . .
C35 C32 C33 C34 -179.8(7) no . . .
C32 C33 C34 C29 -1.8(12) no . . .
C28 C36 C37 C38 -179.7(6) no . . .
C28 C36 C41 C40 179.6(6) no . . .
C37 C36 C41 C40 -1.2(11) no . . .
C41 C36 C37 C38 1.1(11) no . . .
C36 C37 C38 C39 -0.9(14) no . . .
C37 C38 C39 C40 0.8(13) no . . .
C37 C38 C39 C42 179.7(8) no . . .
C38 C39 C40 C41 -0.9(12) no . . .
C42 C39 C40 C41 -179.8(7) no . . .
C39 C40 C41 C36 1.2(12) no . . .
N5 C43 C44 C45 173.2(4) no . . .
N5 C43 C44 C49 -4.9(8) no . . .
N5 C43 C48 C47 -171.9(4) no . . .
N5 C43 C48 C65 4.7(8) no . . .
C44 C43 C48 C47 1.3(8) no . . .
C44 C43 C48 C65 177.9(5) no . . .
C48 C43 C44 C45 -0.0(8) no . . .
C48 C43 C44 C49 -178.2(5) no . . .
C43 C44 C45 C46 -2.2(8) no . . .
C43 C44 C49 C50 -147.1(5) no . . .
C43 C44 C49 C57 89.0(6) no . . .
C45 C44 C49 C50 34.7(7) no . . .
C45 C44 C49 C57 -89.1(6) no . . .
C49 C44 C45 C46 176.0(5) no . . .
C44 C45 C46 C47 3.0(8) no . . .
C44 C45 C46 C64 -177.2(5) no . . .
C45 C46 C47 C48 -1.6(8) no . . .
C64 C46 C47 C48 178.6(5) no . . .
C46 C47 C48 C43 -0.5(8) no . . .
C46 C47 C48 C65 -177.2(5) no . . .
C43 C48 C65 C66 -75.1(7) no . . .
C43 C48 C65 C73 157.2(5) no . . .
C47 C48 C65 C66 101.4(5) no . . .
C47 C48 C65 C73 -26.2(7) no . . .
C44 C49 C50 C51 75.0(7) no . . .
C44 C49 C50 C55 -104.0(6) no . . .
C44 C49 C57 C58 -153.9(5) no . . .
C44 C49 C57 C62 31.0(9) no . . .
C50 C49 C57 C58 80.9(7) no . . .
C50 C49 C57 C62 -94.1(7) no . . .
C57 C49 C50 C51 -160.2(5) no . . .
C57 C49 C50 C55 20.7(7) no . . .
C49 C50 C51 C52 -178.3(5) no . . .
C49 C50 C55 C54 178.3(5) no . . .
C51 C50 C55 C54 -0.7(8) no . . .
C55 C50 C51 C52 0.7(9) no . . .
C50 C51 C52 C53 0.6(10) no . . .
C51 C52 C53 C54 -1.9(10) no . . .
C51 C52 C53 C56 178.0(6) no . . .
C52 C53 C54 C55 2.0(10) no . . .
C56 C53 C54 C55 -177.9(6) no . . .
C53 C54 C55 C50 -0.7(9) no . . .
C49 C57 C58 C59 -174.6(6) no . . .
C49 C57 C62 C61 176.1(6) no . . .
C58 C57 C62 C61 1.1(12) no . . .
C62 C57 C58 C59 0.8(12) no . . .
C57 C58 C59 C60 -1.6(14) no . . .
C58 C59 C60 C61 0.5(16) no . . .
C58 C59 C60 C63 -178.9(9) no . . .
C59 C60 C61 C62 1.4(16) no . . .
C63 C60 C61 C62 -179.2(9) no . . .
C60 C61 C62 C57 -2.3(15) no . . .
C48 C65 C66 C67 -14.7(8) no . . .
C48 C65 C66 C71 167.1(5) no . . .
C48 C65 C73 C74 103.5(6) no . . .
C48 C65 C73 C78 -72.9(7) no . . .
C66 C65 C73 C74 -25.3(8) no . . .
C66 C65 C73 C78 158.4(5) no . . .
C73 C65 C66 C67 112.7(6) no . . .
C73 C65 C66 C71 -65.5(7) no . . .
C65 C66 C67 C68 -175.1(5) no . . .
C65 C66 C71 C70 174.9(5) no . . .
C67 C66 C71 C70 -3.4(9) no . . .
C71 C66 C67 C68 3.1(9) no . . .
C66 C67 C68 C69 -0.5(11) no . . .
C67 C68 C69 C70 -1.9(11) no . . .
C67 C68 C69 C72 178.6(6) no . . .
C68 C69 C70 C71 1.7(10) no . . .
C72 C69 C70 C71 -178.9(6) no . . .
C69 C70 C71 C66 1.0(10) no . . .
C65 C73 C74 C75 -177.4(5) no . . .
C65 C73 C78 C77 178.2(5) no . . .
C74 C73 C78 C77 1.7(9) no . . .
C78 C73 C74 C75 -1.0(10) no . . .
C73 C74 C75 C76 -0.3(10) no . . .
C74 C75 C76 C77 0.9(10) no . . .
C74 C75 C76 C79 179.4(6) no . . .
C75 C76 C77 C78 -0.2(10) no . . .
C79 C76 C77 C78 -178.7(6) no . . .
C76 C77 C78 C73 -1.1(10) no . . .
Ni1 C80 C81 Ni1 0.00(3) no . . .
Ni1 C80 C81 C82 -56.8(4) no . . .
Ni1 C80 C84 Ni1 0.00(3) no . . .
Ni1 C80 C84 C83 61.6(4) no . . .
C81 C80 C84 Ni1 -62.3(6) no . . .
C81 C80 C84 C83 -0.7(8) no . . .
C84 C80 C81 Ni1 61.7(6) no . . .
C84 C80 C81 C82 4.9(8) no . . .
Ni1 C81 C82 Ni1 0.000(18) no . . .
Ni1 C81 C82 C83 -66.7(4) no . . .
C80 C81 C82 Ni1 59.4(6) no . . .
C80 C81 C82 C83 -7.3(8) no . . .
Ni1 C82 C83 Ni1 -0.00(3) no . . .
Ni1 C82 C83 C84 -59.9(4) no . . .
C81 C82 C83 Ni1 66.7(5) no . . .
C81 C82 C83 C84 6.8(8) no . . .
Ni1 C83 C84 Ni1 0.00(3) no . . .
Ni1 C83 C84 C80 -60.9(4) no . . .
C82 C83 C84 Ni1 57.0(5) no . . .
C82 C83 C84 C80 -3.8(8) no . . .
C88 C85 C88 C85 0.0(13) no . 2_676 2_676
C88 C85 C88 C86 160(6) no . 2_676 2_676
C88 C85 C88 C87 174(3) no . 2_676 2_676
C88 C85 C88 C88 -0.0(9) no . 2_676 .
C88 C85 C88 C85 0(3) no 2_676 . 2_676
C88 C85 C88 C86 171(2) no 2_676 . .
C88 C85 C88 C87 175(3) no 2_676 . .
C88 C85 C88 C88 -0.0(15) no 2_676 . 2_676
C87 C86 C88 C85 173(4) no . . .
C87 C86 C88 C85 -25(6) no . . 2_676
C87 C86 C88 C87 0(3) no . . .
C87 C86 C88 C88 179(4) no . . 2_676
C88 C86 C87 C88 0.0(11) no . . .
C86 C87 C88 C85 -8(4) no . . .
C86 C87 C88 C85 166(4) no . . 2_676
C86 C87 C88 C86 0.0(17) no . . .
C86 C87 C88 C88 -2(6) no . . 2_676
C85 C88 C88 C85 180(1028938) no . 2_676 2_676
C85 C88 C88 C85 -0.0(9) no . 2_676 .
C85 C88 C88 C86 -170(3) no . 2_676 2_676
C85 C88 C88 C87 -171(5) no . 2_676 2_676
C85 C88 C88 C85 0.0(9) no 2_676 2_676 2_676
C85 C88 C88 C85 180(1028938) no 2_676 2_676 .
C85 C88 C88 C86 10(3) no 2_676 2_676 2_676
C85 C88 C88 C87 9(5) no 2_676 2_676 2_676
C86 C88 C88 C85 170(3) no . 2_676 2_676
C86 C88 C88 C85 -10(3) no . 2_676 .
C86 C88 C88 C86 -180(1203988) no . 2_676 2_676
C86 C88 C88 C87 179(3) no . 2_676 2_676
C87 C88 C88 C85 171(6) no . 2_676 2_676
C87 C88 C88 C85 -9(5) no . 2_676 .
C87 C88 C88 C86 -179(4) no . 2_676 2_676
C87 C88 C88 C87 -180(1482162) no . 2_676 2_676
C92 C91 C92 C91 -0(3) no . 2_556 2_556
C92 C91 C92 C92 0.0(15) no . 2_556 .
C92 C91 C92 C93 179(3) no . 2_556 2_556
C92 C91 C92 C91 0(3) no 2_556 . 2_556
C92 C91 C92 C92 0.0(14) no 2_556 . 2_556
C92 C91 C92 C93 179(4) no 2_556 . .
C91 C92 C92 C91 180(1342152) no . 2_556 2_556
C91 C92 C92 C91 0.0(9) no . 2_556 .
C91 C92 C92 C91 -0.0(9) no 2_556 2_556 2_556
C91 C92 C92 C91 -180(1276609) no 2_556 2_556 .
