#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:20:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180073 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/19/7051900.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_7051900
loop_
_publ_author_name
'Norret, Marck'
'Makha, Mohamed'
'Sobolev, Alexandre N.'
'Raston, Colin L.'
_publ_section_title
;
 Controlling the confinement of fullerene C60 molecules using a saddle
 shape Ni(ii) macrocycle
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              808
_journal_paper_doi               10.1039/b718937k
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C46 H38 N4 Ni, C7 H8'
_chemical_formula_sum            'C53 H46 N4 Ni'
_chemical_formula_weight         797.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 92.928(16)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.9746(16)
_cell_length_b                   24.528(7)
_cell_length_c                   20.765(4)
_cell_measurement_reflns_used    7368
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.2863
_cell_measurement_theta_min      2.6838
_cell_volume                     4056.4(16)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.803
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S, Sapphire CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.1052
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20594
_diffrn_reflns_theta_full        27.34
_diffrn_reflns_theta_max         27.34
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.9694
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1380P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2301
_reflns_number_gt                4113
_reflns_number_total             7367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718937k.txt
_cod_data_source_block           niph4tol
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.80725(8) 0.24026(3) 0.17356(3) 0.0281(2) Uani 1 1 d . . .
N1 N 0.6941(5) 0.20122(16) 0.10804(18) 0.0274(9) Uani 1 1 d . . .
N2 N 0.9244(5) 0.27129(17) 0.10702(19) 0.0328(10) Uani 1 1 d . A .
N3 N 0.9220(5) 0.27900(18) 0.23947(18) 0.0312(10) Uani 1 1 d . A .
N4 N 0.6950(5) 0.20750(17) 0.23977(18) 0.0289(9) Uani 1 1 d . . .
C1 C 0.6143(6) 0.1289(2) 0.1769(2) 0.0288(11) Uani 1 1 d . . .
H1 H 0.5895 0.0911 0.1786 0.035 Uiso 1 1 calc R . .
C2 C 0.6295(6) 0.15159(19) 0.1160(2) 0.0272(11) Uani 1 1 d . . .
C3 C 0.6973(6) 0.22982(18) 0.0488(2) 0.0268(11) Uani 1 1 d . . .
C4 C 0.5783(6) 0.2273(2) -0.0021(2) 0.0285(11) Uani 1 1 d . . .
H4 H 0.4873 0.2024 -0.0008 0.034 Uiso 1 1 calc R . .
C5 C 0.5922(7) 0.2616(2) -0.0555(2) 0.0339(12) Uani 1 1 d . . .
H5 H 0.5128 0.2590 -0.0911 0.041 Uiso 1 1 calc R . .
C6 C 0.7233(7) 0.2996(2) -0.0564(2) 0.0358(12) Uani 1 1 d . . .
H6 H 0.7328 0.3229 -0.0925 0.043 Uiso 1 1 calc R . .
C7 C 0.8379(7) 0.3029(2) -0.0049(2) 0.0334(12) Uani 1 1 d . . .
H7 H 0.9254 0.3292 -0.0053 0.040 Uiso 1 1 calc R . .
C8 C 0.8277(7) 0.26851(19) 0.0479(2) 0.0302(12) Uani 1 1 d . . .
C9 C 1.0838(6) 0.2890(2) 0.1153(2) 0.0317(12) Uani 1 1 d D . .
C10 C 1.1570(7) 0.2977(2) 0.1762(2) 0.0350(12) Uani 1 1 d . A .
H10 H 1.2742 0.3048 0.1783 0.042 Uiso 1 1 calc R . .
C11 C 1.0784(6) 0.2972(2) 0.2356(3) 0.0349(12) Uani 1 1 d D . .
C12 C 0.8254(6) 0.2813(2) 0.2948(2) 0.0368(13) Uani 1 1 d . . .
C13 C 0.8319(7) 0.3200(3) 0.3431(3) 0.0494(16) Uani 1 1 d . A .
H13 H 0.9143 0.3480 0.3426 0.059 Uiso 1 1 calc R . .
C14 C 0.7212(7) 0.3192(3) 0.3923(2) 0.0476(16) Uani 1 1 d . . .
H14 H 0.7308 0.3453 0.4260 0.057 Uiso 1 1 calc R A .
C15 C 0.5970(7) 0.2801(3) 0.3919(2) 0.0380(13) Uani 1 1 d . A .
H15 H 0.5197 0.2799 0.4253 0.046 Uiso 1 1 calc R . .
C16 C 0.5830(7) 0.2410(2) 0.3437(2) 0.0337(12) Uani 1 1 d . . .
H16 H 0.4965 0.2144 0.3436 0.040 Uiso 1 1 calc R A .
C17 C 0.6987(6) 0.2414(2) 0.2952(2) 0.0300(11) Uani 1 1 d . A .
C18 C 0.6325(6) 0.1569(2) 0.2365(2) 0.0293(11) Uani 1 1 d . . .
C19 C 0.5817(7) 0.1253(2) 0.2946(2) 0.0342(12) Uani 1 1 d . . .
H19A H 0.6344 0.0888 0.2934 0.041 Uiso 1 1 calc R . .
H19B H 0.6280 0.1441 0.3338 0.041 Uiso 1 1 calc R . .
C20 C 0.3976(7) 0.1180(2) 0.3006(2) 0.0347(12) Uani 1 1 d . . .
C21 C 0.2776(7) 0.1500(2) 0.2663(3) 0.0430(15) Uani 1 1 d . . .
H21 H 0.3144 0.1781 0.2390 0.052 Uiso 1 1 calc R . .
C22 C 0.1084(8) 0.1417(3) 0.2711(3) 0.0550(17) Uani 1 1 d . . .
H22 H 0.0287 0.1630 0.2466 0.066 Uiso 1 1 calc R . .
C23 C 0.0575(8) 0.1021(3) 0.3121(4) 0.077(2) Uani 1 1 d . . .
H23 H -0.0591 0.0959 0.3163 0.092 Uiso 1 1 calc R . .
C24 C 0.1743(9) 0.0705(3) 0.3479(4) 0.079(3) Uani 1 1 d . . .
H24 H 0.1371 0.0435 0.3766 0.095 Uiso 1 1 calc R . .
C25 C 0.3420(8) 0.0786(2) 0.3415(3) 0.0511(17) Uani 1 1 d . . .
H25 H 0.4212 0.0568 0.3655 0.061 Uiso 1 1 calc R . .
C26 C 0.5747(6) 0.11466(19) 0.0596(2) 0.0303(11) Uani 1 1 d . . .
H26A H 0.6211 0.1295 0.0199 0.036 Uiso 1 1 calc R . .
H26B H 0.6248 0.0782 0.0673 0.036 Uiso 1 1 calc R . .
C27 C 0.3888(6) 0.1080(2) 0.0481(2) 0.0312(12) Uani 1 1 d . . .
C28 C 0.2724(6) 0.1413(2) 0.0778(3) 0.0356(12) Uani 1 1 d . . .
H28 H 0.3115 0.1696 0.1061 0.043 Uiso 1 1 calc R . .
C29 C 0.1034(7) 0.1337(2) 0.0668(3) 0.0409(13) Uani 1 1 d . . .
H29 H 0.0266 0.1566 0.0876 0.049 Uiso 1 1 calc R . .
C30 C 0.0431(7) 0.0926(2) 0.0252(3) 0.0476(15) Uani 1 1 d . . .
H30 H -0.0743 0.0871 0.0180 0.057 Uiso 1 1 calc R . .
C31 C 0.1544(7) 0.0605(2) -0.0049(3) 0.0454(15) Uani 1 1 d . . .
H31 H 0.1139 0.0328 -0.0337 0.055 Uiso 1 1 calc R . .
C32 C 0.3241(6) 0.0674(2) 0.0058(3) 0.0363(13) Uani 1 1 d . . .
H32 H 0.3994 0.0445 -0.0156 0.044 Uiso 1 1 calc R . .
C33 C 1.1750(13) 0.3025(4) 0.0534(4) 0.0274(16) Uiso 0.50 1 d PD A 1
H33A H 1.2890 0.2866 0.0587 0.033 Uiso 0.50 1 calc PR A 1
H33B H 1.1159 0.2825 0.0176 0.033 Uiso 0.50 1 calc PR A 1
C34 C 1.1954(11) 0.3612(3) 0.0311(4) 0.0303(17) Uiso 0.50 1 d PGD A 1
C35 C 1.1224(12) 0.4037(3) 0.0626(4) 0.0431(16) Uiso 0.50 1 d PG A 1
H35 H 1.0588 0.3968 0.0991 0.052 Uiso 0.50 1 calc PR A 1
C36 C 1.1414(12) 0.4563(4) 0.0410(4) 0.063(2) Uiso 0.50 1 d PG A 1
H36 H 1.0910 0.4857 0.0627 0.075 Uiso 0.50 1 calc PR A 1
C37 C 1.2335(12) 0.4664(4) -0.0120(4) 0.060(3) Uiso 0.50 1 d PG A 1
H37 H 1.2466 0.5027 -0.0269 0.072 Uiso 0.50 1 calc PR A 1
C38 C 1.3066(11) 0.4238(4) -0.0435(4) 0.077(3) Uiso 0.50 1 d PG A 1
H38 H 1.3701 0.4307 -0.0800 0.092 Uiso 0.50 1 calc PR A 1
C39 C 1.2875(11) 0.3712(3) -0.0219(4) 0.055(2) Uiso 0.50 1 d PG A 1
H39 H 1.3379 0.3418 -0.0436 0.067 Uiso 0.50 1 calc PR A 1
C33' C 1.2116(13) 0.2975(4) 0.0642(4) 0.0274(16) Uiso 0.50 1 d PD A 2
H33C H 1.1761 0.2778 0.0242 0.033 Uiso 0.50 1 calc PR A 2
H33D H 1.3227 0.2834 0.0798 0.033 Uiso 0.50 1 calc PR A 2
C34' C 1.2221(11) 0.3587(3) 0.0510(4) 0.0303(17) Uiso 0.50 1 d PGD A 2
C35' C 1.1073(12) 0.3963(3) 0.0727(4) 0.0431(16) Uiso 0.50 1 d PG A 2
H35' H 1.0152 0.3843 0.0963 0.052 Uiso 0.50 1 calc PR A 2
C36' C 1.1272(12) 0.4515(4) 0.0599(4) 0.063(2) Uiso 0.50 1 d PG A 2
H36' H 1.0488 0.4772 0.0747 0.075 Uiso 0.50 1 calc PR A 2
C37' C 1.2620(11) 0.4691(4) 0.0253(4) 0.060(3) Uiso 0.50 1 d PG A 2
H37' H 1.2757 0.5068 0.0165 0.072 Uiso 0.50 1 calc PR A 2
C38' C 1.3769(11) 0.4315(4) 0.0036(4) 0.077(3) Uiso 0.50 1 d PG A 2
H38' H 1.4690 0.4435 -0.0200 0.092 Uiso 0.50 1 calc PR A 2
C39' C 1.3570(10) 0.3763(3) 0.0165(4) 0.055(2) Uiso 0.50 1 d PG A 2
H39' H 1.4354 0.3506 0.0016 0.067 Uiso 0.50 1 calc PR A 2
C40 C 1.1877(7) 0.3154(2) 0.2941(2) 0.0351(12) Uiso 0.50 1 d PD A 1
H40A H 1.3010 0.2996 0.2902 0.042 Uiso 0.50 1 calc PR A 1
H40B H 1.1407 0.2992 0.3330 0.042 Uiso 0.50 1 calc PR A 1
C41 C 1.2087(10) 0.3783(2) 0.3061(3) 0.0296(14) Uiso 0.50 1 d PGD A 1
C42 C 1.2285(9) 0.4186(3) 0.2585(3) 0.0372(19) Uiso 0.50 1 d PG A 1
H42 H 1.2313 0.4085 0.2144 0.045 Uiso 0.50 1 calc PR A 1
C43 C 1.2440(10) 0.4741(3) 0.2764(3) 0.048(2) Uiso 0.50 1 d PG A 1
H43 H 1.2573 0.5012 0.2444 0.058 Uiso 0.50 1 calc PR A 1
C44 C 1.2398(10) 0.4892(3) 0.3420(4) 0.044(2) Uiso 0.50 1 d PG A 1
H44 H 1.2502 0.5265 0.3541 0.053 Uiso 0.50 1 calc PR A 1
C45 C 1.2200(11) 0.4489(3) 0.3897(4) 0.0361(14) Uiso 0.50 1 d PG A 1
H45 H 1.2171 0.4590 0.4337 0.043 Uiso 0.50 1 calc PR A 1
C46 C 1.2044(11) 0.3934(3) 0.3717(4) 0.0352(15) Uiso 0.50 1 d PG A 1
H46 H 1.1911 0.3663 0.4038 0.042 Uiso 0.50 1 calc PR A 1
C40' C 1.1877(7) 0.3154(2) 0.2941(2) 0.0351(12) Uiso 0.50 1 d PD A 2
H40C H 1.1563 0.2935 0.3317 0.042 Uiso 0.50 1 calc PR A 2
H40D H 1.3060 0.3066 0.2860 0.042 Uiso 0.50 1 calc PR A 2
C41' C 1.1784(10) 0.3753(2) 0.3124(3) 0.0296(14) Uiso 0.50 1 d PGD A 2
C42' C 1.1133(8) 0.4111(2) 0.2676(3) 0.0372(19) Uiso 0.50 1 d PG A 2
H42' H 1.0690 0.3981 0.2271 0.045 Uiso 0.50 1 calc PR A 2
C43' C 1.1118(9) 0.4655(3) 0.2808(3) 0.048(2) Uiso 0.50 1 d PG A 2
H43' H 1.0664 0.4904 0.2496 0.058 Uiso 0.50 1 calc PR A 2
C44' C 1.1754(10) 0.4841(3) 0.3388(3) 0.044(2) Uiso 0.50 1 d PG A 2
H44' H 1.1743 0.5220 0.3481 0.053 Uiso 0.50 1 calc PR A 2
C45' C 1.2405(9) 0.4483(3) 0.3837(4) 0.0361(14) Uiso 0.50 1 d PG A 2
H45' H 1.2848 0.4613 0.4241 0.043 Uiso 0.50 1 calc PR A 2
C46' C 1.2420(10) 0.3939(2) 0.3704(4) 0.0352(15) Uiso 0.50 1 d PG A 2
H46' H 1.2874 0.3690 0.4017 0.042 Uiso 0.50 1 calc PR A 2
C1A C 0.6739(11) 0.4686(4) 0.2726(4) 0.068(4) Uiso 0.50 1 d PGD B 1
C2A C 0.5439(13) 0.4380(5) 0.2436(5) 0.094(5) Uiso 0.50 1 d PGD B 1
H2A H 0.4421 0.4333 0.2649 0.113 Uiso 0.50 1 calc PR B 1
C3A C 0.5629(15) 0.4142(5) 0.1836(5) 0.149(9) Uiso 0.50 1 d PGD B 1
H3A H 0.4741 0.3933 0.1638 0.178 Uiso 0.50 1 calc PR B 1
C4A C 0.7119(15) 0.4210(5) 0.1525(5) 0.081(5) Uiso 0.50 1 d PGD B 1
H4A H 0.7249 0.4048 0.1115 0.097 Uiso 0.50 1 calc PR B 1
C5A C 0.8420(13) 0.4517(5) 0.1814(5) 0.089(5) Uiso 0.50 1 d PGD B 1
H5A H 0.9437 0.4563 0.1602 0.107 Uiso 0.50 1 calc PR B 1
C6A C 0.8230(11) 0.4754(5) 0.2415(5) 0.089(5) Uiso 0.50 1 d PGD B 1
H6A H 0.9118 0.4963 0.2612 0.107 Uiso 0.50 1 calc PR B 1
C7A C 0.6537(18) 0.4941(6) 0.3366(5) 0.112(6) Uiso 0.50 1 d PD B 1
H71A H 0.5430 0.4849 0.3519 0.168 Uiso 0.50 1 calc PR B 1
H72A H 0.6636 0.5338 0.3328 0.168 Uiso 0.50 1 calc PR B 1
H73A H 0.7412 0.4805 0.3673 0.168 Uiso 0.50 1 calc PR B 1
C1B C 0.6572(8) 0.4347(3) 0.2372(3) 0.040(3) Uiso 0.50 1 d PGD C 2
C2B C 0.6193(9) 0.3832(3) 0.2145(3) 0.054(3) Uiso 0.50 1 d PGD C 2
H2B H 0.5981 0.3546 0.2439 0.065 Uiso 0.50 1 calc PR C 2
C3B C 0.6122(9) 0.3731(3) 0.1492(3) 0.040(3) Uiso 0.50 1 d PGD C 2
H3B H 0.5861 0.3376 0.1335 0.047 Uiso 0.50 1 calc PR C 2
C4B C 0.6430(10) 0.4145(3) 0.1067(4) 0.056(3) Uiso 0.50 1 d PGD C 2
H4B H 0.6381 0.4076 0.0616 0.068 Uiso 0.50 1 calc PR C 2
C5B C 0.6809(12) 0.4660(3) 0.1294(4) 0.083(5) Uiso 0.50 1 d PGD C 2
H5B H 0.7021 0.4946 0.1000 0.099 Uiso 0.50 1 calc PR C 2
C6B C 0.6880(10) 0.4761(3) 0.1947(4) 0.064(4) Uiso 0.50 1 d PGD C 2
H6B H 0.7141 0.5116 0.2103 0.077 Uiso 0.50 1 calc PR C 2
C7B C 0.6667(14) 0.4467(5) 0.3083(4) 0.105(6) Uiso 0.50 1 d PD C 2
H71B H 0.6412 0.4135 0.3322 0.158 Uiso 0.50 1 calc PR C 2
H72B H 0.5851 0.4751 0.3177 0.158 Uiso 0.50 1 calc PR C 2
H73B H 0.7800 0.4593 0.3214 0.158 Uiso 0.50 1 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
N1 Ni1 N4 94.84(17) . . ?
N1 Ni1 N3 179.56(19) . . ?
N4 Ni1 N3 85.10(18) . . ?
N1 Ni1 N2 84.89(17) . . ?
N4 Ni1 N2 178.23(19) . . ?
N3 Ni1 N2 95.15(17) . . ?
C2 N1 C3 125.6(4) . . ?
C2 N1 Ni1 123.7(3) . . ?
C3 N1 Ni1 110.5(3) . . ?
C9 N2 C8 126.5(4) . . ?
C9 N2 Ni1 122.8(3) . . ?
C8 N2 Ni1 110.5(3) . . ?
C11 N3 C12 125.8(4) . . ?
C11 N3 Ni1 123.5(3) . . ?
C12 N3 Ni1 110.4(3) . . ?
C18 N4 C17 125.3(4) . . ?
C18 N4 Ni1 123.7(3) . . ?
C17 N4 Ni1 110.8(3) . . ?
C2 C1 C18 126.1(4) . . ?
N1 C2 C1 121.9(4) . . ?
N1 C2 C26 123.0(4) . . ?
C1 C2 C26 115.1(4) . . ?
C4 C3 C8 119.8(4) . . ?
C4 C3 N1 126.7(4) . . ?
C8 C3 N1 113.0(4) . . ?
C3 C4 C5 119.9(5) . . ?
C4 C5 C6 119.9(5) . . ?
C7 C6 C5 119.8(5) . . ?
C6 C7 C8 121.0(5) . . ?
C7 C8 C3 119.5(5) . . ?
C7 C8 N2 127.0(5) . . ?
C3 C8 N2 113.0(4) . . ?
N2 C9 C10 121.2(4) . . ?
N2 C9 C33' 128.1(6) . . ?
C10 C9 C33' 110.5(6) . . ?
N2 C9 C33 116.4(6) . . ?
C10 C9 C33 122.3(6) . . ?
C33' C9 C33 14.2(7) . . ?
C9 C10 C11 127.8(5) . . ?
N3 C11 C10 120.9(5) . . ?
N3 C11 C40 123.3(4) . . ?
C10 C11 C40 115.7(4) . . ?
C13 C12 C17 118.3(5) . . ?
C13 C12 N3 128.0(5) . . ?
C17 C12 N3 113.4(4) . . ?
C12 C13 C14 121.6(6) . . ?
C15 C14 C13 119.5(5) . . ?
C14 C15 C16 121.1(5) . . ?
C15 C16 C17 118.9(5) . . ?
C16 C17 C12 120.6(5) . . ?
C16 C17 N4 126.3(5) . . ?
C12 C17 N4 112.9(4) . . ?
N4 C18 C1 121.1(4) . . ?
N4 C18 C19 123.4(4) . . ?
C1 C18 C19 115.5(4) . . ?
C20 C19 C18 115.8(4) . . ?
C25 C20 C21 118.3(5) . . ?
C25 C20 C19 119.1(5) . . ?
C21 C20 C19 122.7(5) . . ?
C22 C21 C20 121.9(5) . . ?
C23 C22 C21 118.3(6) . . ?
C22 C23 C24 120.9(6) . . ?
C25 C24 C23 119.9(6) . . ?
C24 C25 C20 120.7(6) . . ?
C27 C26 C2 115.4(4) . . ?
C28 C27 C32 117.2(4) . . ?
C28 C27 C26 122.5(4) . . ?
C32 C27 C26 120.3(4) . . ?
C29 C28 C27 121.0(5) . . ?
C28 C29 C30 120.5(5) . . ?
C31 C30 C29 119.3(5) . . ?
C30 C31 C32 120.9(5) . . ?
C31 C32 C27 121.1(5) . . ?
C34 C33 C9 121.1(7) . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C33 121.2(6) . . ?
C39 C34 C33 118.8(6) . . ?
C34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C39 120.0 . . ?
C34 C39 C38 120.0 . . ?
C9 C33' C34' 107.7(6) . . ?
C35' C34' C39' 120.0 . . ?
C35' C34' C33' 123.3(6) . . ?
C39' C34' C33' 116.6(6) . . ?
C34' C35' C36' 120.0 . . ?
C35' C36' C37' 120.0 . . ?
C38' C37' C36' 120.0 . . ?
C37' C38' C39' 120.0 . . ?
C34' C39' C38' 120.0 . . ?
C11 C40 C41 117.7(5) . . ?
C46 C41 C42 120.0 . . ?
C46 C41 C40 113.8(5) . . ?
C42 C41 C40 126.3(5) . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C46 C45 C44 120.0 . . ?
C41 C46 C45 120.0 . . ?
C42' C41' C46' 120.0 . . ?
C41' C42' C43' 120.0 . . ?
C44' C43' C42' 120.0 . . ?
C43' C44' C45' 120.0 . . ?
C44' C45' C46' 120.0 . . ?
C45' C46' C41' 120.0 . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C7A 120.1(4) . . ?
C6A C1A C7A 119.9(4) . . ?
C1A C2A C3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C6B C1B C2B 120.0 . . ?
C6B C1B C7B 119.0(4) . . ?
C2B C1B C7B 121.0(4) . . ?
C1B C2B C3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.859(4) . ?
Ni1 N4 1.861(4) . ?
Ni1 N3 1.867(4) . ?
Ni1 N2 1.869(4) . ?
N1 C2 1.335(6) . ?
N1 C3 1.417(6) . ?
N2 C9 1.346(6) . ?
N2 C8 1.417(6) . ?
N3 C11 1.332(6) . ?
N3 C12 1.416(6) . ?
N4 C18 1.337(6) . ?
N4 C17 1.419(6) . ?
C1 C2 1.393(6) . ?
C1 C18 1.417(7) . ?
C2 C26 1.525(6) . ?
C3 C4 1.386(6) . ?
C3 C8 1.408(7) . ?
C4 C5 1.400(7) . ?
C5 C6 1.402(7) . ?
C6 C7 1.373(7) . ?
C7 C8 1.390(7) . ?
C9 C10 1.381(7) . ?
C9 C33' 1.522(8) . ?
C9 C33 1.544(8) . ?
C10 C11 1.413(7) . ?
C11 C40 1.525(7) . ?
C12 C13 1.381(7) . ?
C12 C17 1.408(8) . ?
C13 C14 1.383(7) . ?
C14 C15 1.379(8) . ?
C15 C16 1.387(8) . ?
C16 C17 1.400(7) . ?
C18 C19 1.507(6) . ?
C19 C20 1.491(7) . ?
C20 C25 1.374(7) . ?
C20 C21 1.402(7) . ?
C21 C22 1.373(8) . ?
C22 C23 1.367(9) . ?
C23 C24 1.395(9) . ?
C24 C25 1.366(9) . ?
C26 C27 1.498(7) . ?
C27 C28 1.403(7) . ?
C27 C32 1.408(7) . ?
C28 C29 1.368(7) . ?
C29 C30 1.397(8) . ?
C30 C31 1.363(8) . ?
C31 C32 1.371(7) . ?
C33 C34 1.523(8) . ?
C34 C35 1.376(6) . ?
C34 C39 1.376(6) . ?
C35 C36 1.376(6) . ?
C36 C37 1.376(6) . ?
C37 C38 1.376(6) . ?
C38 C39 1.376(6) . ?
C33' C34' 1.528(8) . ?
C34' C35' 1.391(6) . ?
C34' C39' 1.392(6) . ?
C35' C36' 1.392(6) . ?
C36' C37' 1.392(6) . ?
C37' C38' 1.392(6) . ?
C38' C39' 1.392(6) . ?
C40 C41 1.570(8) . ?
C41 C46 1.414(5) . ?
C41 C42 1.414(5) . ?
C42 C43 1.414(5) . ?
C43 C44 1.414(5) . ?
C44 C45 1.414(5) . ?
C45 C46 1.414(5) . ?
C41' C42' 1.362(5) . ?
C41' C46' 1.362(5) . ?
C42' C43' 1.362(5) . ?
C43' C44' 1.362(5) . ?
C44' C45' 1.362(5) . ?
C45' C46' 1.362(5) . ?
C1A C2A 1.392(6) . ?
C1A C6A 1.392(6) . ?
C1A C7A 1.485(8) . ?
C2A C3A 1.392(6) . ?
C3A C4A 1.392(6) . ?
C4A C5A 1.392(6) . ?
C5A C6A 1.392(6) . ?
C1B C6B 1.376(5) . ?
C1B C2B 1.376(5) . ?
C1B C7B 1.504(8) . ?
C2B C3B 1.376(5) . ?
C3B C4B 1.376(5) . ?
C4B C5B 1.376(5) . ?
C5B C6B 1.376(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Ni1 N1 C2 -27.5(4) . . . . ?
N3 Ni1 N1 C2 55(25) . . . . ?
N2 Ni1 N1 C2 150.7(4) . . . . ?
N4 Ni1 N1 C3 156.5(3) . . . . ?
N3 Ni1 N1 C3 -121(25) . . . . ?
N2 Ni1 N1 C3 -25.2(3) . . . . ?
N1 Ni1 N2 C9 -150.4(4) . . . . ?
N4 Ni1 N2 C9 -69(6) . . . . ?
N3 Ni1 N2 C9 29.2(4) . . . . ?
N1 Ni1 N2 C8 24.4(3) . . . . ?
N4 Ni1 N2 C8 106(6) . . . . ?
N3 Ni1 N2 C8 -156.0(3) . . . . ?
N1 Ni1 N3 C11 68(25) . . . . ?
N4 Ni1 N3 C11 150.7(5) . . . . ?
N2 Ni1 N3 C11 -27.5(5) . . . . ?
N1 Ni1 N3 C12 -107(25) . . . . ?
N4 Ni1 N3 C12 -23.9(4) . . . . ?
N2 Ni1 N3 C12 157.9(4) . . . . ?
N1 Ni1 N4 C18 28.6(4) . . . . ?
N3 Ni1 N4 C18 -150.9(4) . . . . ?
N2 Ni1 N4 C18 -53(6) . . . . ?
N1 Ni1 N4 C17 -156.6(3) . . . . ?
N3 Ni1 N4 C17 23.9(3) . . . . ?
N2 Ni1 N4 C17 122(6) . . . . ?
C3 N1 C2 C1 -172.6(5) . . . . ?
Ni1 N1 C2 C1 12.1(7) . . . . ?
C3 N1 C2 C26 10.3(7) . . . . ?
Ni1 N1 C2 C26 -165.0(3) . . . . ?
C18 C1 C2 N1 12.7(8) . . . . ?
C18 C1 C2 C26 -170.0(4) . . . . ?
C2 N1 C3 C4 32.7(8) . . . . ?
Ni1 N1 C3 C4 -151.5(4) . . . . ?
C2 N1 C3 C8 -155.0(5) . . . . ?
Ni1 N1 C3 C8 20.9(5) . . . . ?
C8 C3 C4 C5 2.8(7) . . . . ?
N1 C3 C4 C5 174.7(4) . . . . ?
C3 C4 C5 C6 -2.2(7) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C5 C6 C7 C8 1.1(8) . . . . ?
C6 C7 C8 C3 -0.4(7) . . . . ?
C6 C7 C8 N2 -172.4(5) . . . . ?
C4 C3 C8 C7 -1.6(7) . . . . ?
N1 C3 C8 C7 -174.5(4) . . . . ?
C4 C3 C8 N2 171.4(4) . . . . ?
N1 C3 C8 N2 -1.5(6) . . . . ?
C9 N2 C8 C7 -31.5(8) . . . . ?
Ni1 N2 C8 C7 153.9(4) . . . . ?
C9 N2 C8 C3 156.1(5) . . . . ?
Ni1 N2 C8 C3 -18.5(5) . . . . ?
C8 N2 C9 C10 170.1(5) . . . . ?
Ni1 N2 C9 C10 -15.9(7) . . . . ?
C8 N2 C9 C33' -15.8(9) . . . . ?
Ni1 N2 C9 C33' 158.2(5) . . . . ?
C8 N2 C9 C33 -6.2(8) . . . . ?
Ni1 N2 C9 C33 167.8(5) . . . . ?
N2 C9 C10 C11 -9.3(9) . . . . ?
C33' C9 C10 C11 175.6(6) . . . . ?
C33 C9 C10 C11 166.8(6) . . . . ?
C12 N3 C11 C10 -173.7(5) . . . . ?
Ni1 N3 C11 C10 12.6(7) . . . . ?
C12 N3 C11 C40 10.2(8) . . . . ?
Ni1 N3 C11 C40 -163.5(4) . . . . ?
C9 C10 C11 N3 11.2(9) . . . . ?
C9 C10 C11 C40 -172.4(5) . . . . ?
C11 N3 C12 C13 31.0(9) . . . . ?
Ni1 N3 C12 C13 -154.6(5) . . . . ?
C11 N3 C12 C17 -155.4(5) . . . . ?
Ni1 N3 C12 C17 19.0(6) . . . . ?
C17 C12 C13 C14 2.1(9) . . . . ?
N3 C12 C13 C14 175.5(5) . . . . ?
C12 C13 C14 C15 -2.6(9) . . . . ?
C13 C14 C15 C16 1.2(8) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?
C15 C16 C17 C12 -1.0(7) . . . . ?
C15 C16 C17 N4 -174.6(5) . . . . ?
C13 C12 C17 C16 -0.4(8) . . . . ?
N3 C12 C17 C16 -174.6(4) . . . . ?
C13 C12 C17 N4 174.1(5) . . . . ?
N3 C12 C17 N4 -0.2(6) . . . . ?
C18 N4 C17 C16 -30.1(7) . . . . ?
Ni1 N4 C17 C16 155.2(4) . . . . ?
C18 N4 C17 C12 155.9(5) . . . . ?
Ni1 N4 C17 C12 -18.8(5) . . . . ?
C17 N4 C18 C1 171.6(4) . . . . ?
Ni1 N4 C18 C1 -14.3(6) . . . . ?
C17 N4 C18 C19 -10.1(7) . . . . ?
Ni1 N4 C18 C19 163.9(4) . . . . ?
C2 C1 C18 N4 -11.5(8) . . . . ?
C2 C1 C18 C19 170.2(5) . . . . ?
N4 C18 C19 C20 108.1(6) . . . . ?
C1 C18 C19 C20 -73.6(6) . . . . ?
C18 C19 C20 C25 163.1(5) . . . . ?
C18 C19 C20 C21 -17.1(8) . . . . ?
C25 C20 C21 C22 -2.1(9) . . . . ?
C19 C20 C21 C22 178.2(5) . . . . ?
C20 C21 C22 C23 1.9(10) . . . . ?
C21 C22 C23 C24 -0.4(11) . . . . ?
C22 C23 C24 C25 -0.9(12) . . . . ?
C23 C24 C25 C20 0.8(11) . . . . ?
C21 C20 C25 C24 0.7(9) . . . . ?
C19 C20 C25 C24 -179.6(6) . . . . ?
N1 C2 C26 C27 -107.7(5) . . . . ?
C1 C2 C26 C27 75.0(6) . . . . ?
C2 C26 C27 C28 12.3(7) . . . . ?
C2 C26 C27 C32 -168.1(4) . . . . ?
C32 C27 C28 C29 1.1(8) . . . . ?
C26 C27 C28 C29 -179.2(5) . . . . ?
C27 C28 C29 C30 -0.3(9) . . . . ?
C28 C29 C30 C31 -0.7(9) . . . . ?
C29 C30 C31 C32 1.0(9) . . . . ?
C30 C31 C32 C27 -0.1(9) . . . . ?
C28 C27 C32 C31 -0.9(8) . . . . ?
C26 C27 C32 C31 179.4(5) . . . . ?
N2 C9 C33 C34 101.4(9) . . . . ?
C10 C9 C33 C34 -74.9(11) . . . . ?
C33' C9 C33 C34 -111(3) . . . . ?
C9 C33 C34 C35 -5.0(12) . . . . ?
C9 C33 C34 C39 175.7(7) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C33 C34 C35 C36 -179.4(9) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C33 C34 C39 C38 179.4(8) . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
N2 C9 C33' C34' 102.9(8) . . . . ?
C10 C9 C33' C34' -82.5(8) . . . . ?
C33 C9 C33' C34' 65(2) . . . . ?
C9 C33' C34' C35' -12.2(11) . . . . ?
C9 C33' C34' C39' 166.5(6) . . . . ?
C39' C34' C35' C36' 0.0 . . . . ?
C33' C34' C35' C36' 178.7(8) . . . . ?
C34' C35' C36' C37' 0.0 . . . . ?
C35' C36' C37' C38' 0.0 . . . . ?
C36' C37' C38' C39' 0.0 . . . . ?
C35' C34' C39' C38' 0.0 . . . . ?
C33' C34' C39' C38' -178.8(8) . . . . ?
C37' C38' C39' C34' 0.0 . . . . ?
N3 C11 C40 C41 -102.3(6) . . . . ?
C10 C11 C40 C41 81.4(6) . . . . ?
C11 C40 C41 C46 139.5(4) . . . . ?
C11 C40 C41 C42 -39.8(8) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C40 C41 C42 C43 179.2(7) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C40 C41 C46 C45 -179.3(6) . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C46' C41' C42' C43' 0.0 . . . . ?
C41' C42' C43' C44' 0.0 . . . . ?
C42' C43' C44' C45' 0.0 . . . . ?
C43' C44' C45' C46' 0.0 . . . . ?
C44' C45' C46' C41' 0.0 . . . . ?
C42' C41' C46' C45' 0.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C7A C1A C2A C3A 179.8(3) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C7A C1A C6A C5A -179.8(3) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C7B C1B C2B C3B -179.6(3) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C7B C1B C6B C5B 179.6(3) . . . . ?
