#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:07:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179277 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/97/4319771.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_4319771
loop_
_publ_author_name
'F. Albert Cotton'
'Lee M. Daniels'
'Peng Lei'
'Carlos A. Murillo'
'Xiaoping Wang'
_publ_section_title
;
 Di- and Trinuclear Complexes with the Mono- and Dianion of
 2,6-Bis(phenylamino)pyridine: High-Field Displacement of Chemical Shifts
 Due to the Magnetic Anisotropy of Quadruple Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2778
_journal_page_last               2784
_journal_paper_doi               10.1021/ic001376g
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C100 H132 Ni3 N14, C8 H8 O2'
_chemical_formula_structural     '[Bu4N]2[Ni3(bpap)4] 2THF'
_chemical_formula_sum            'C108 H140 N14 Ni3 O2'
_chemical_formula_weight         1842.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 125.1040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.729(2)
_cell_length_b                   13.7505(8)
_cell_length_c                   27.167(2)
_cell_measurement_reflns_used    8377
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.47
_cell_volume                     9696.8(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XP (Siemens, 1993)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28971
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3944
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.334
_refine_ls_goodness_of_fit_obs   1.479
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.343
_refine_ls_restrained_S_obs      1.479
_refine_ls_R_factor_all          0.1741
_refine_ls_R_factor_obs          0.1120
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2788
_refine_ls_wR_factor_obs         0.2393
_reflns_number_observed          6817
_reflns_number_total             11020
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001376g_5.cif
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        9696.9(11)
_cod_database_code               4319771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni2 Ni 0.5000 -0.64150(9) 0.7500 0.0234(3) Uani 1 d S .
Ni1 Ni 0.41716(3) -0.64161(6) 0.65785(3) 0.0260(2) Uani 1 d . .
N4 N 0.5000 -0.7802(5) 0.7500 0.025(2) Uani 1 d S .
N6 N 0.5000 -0.5036(6) 0.7500 0.029(2) Uani 1 d S .
N5 N 0.4117(2) -0.7740(4) 0.6758(2) 0.0321(13) Uani 1 d . .
N7 N 0.4309(2) -0.5094(4) 0.6490(2) 0.0304(12) Uani 1 d . .
N2 N 0.5307(2) -0.6410(4) 0.7067(2) 0.0251(11) Uani 1 d . .
N3 N 0.6083(2) -0.6006(4) 0.7965(2) 0.0309(12) Uani 1 d . .
N1 N 0.4507(2) -0.6832(4) 0.6211(2) 0.0314(12) Uani 1 d . .
C33 C 0.4541(2) -0.8288(5) 0.7136(3) 0.0301(14) Uani 1 d . .
C24 C 0.4655(2) -0.4550(5) 0.6974(3) 0.0286(14) Uani 1 d . .
C34 C 0.4537(3) -0.9312(5) 0.7153(3) 0.042(2) Uani 1 d . .
H34A H 0.4226(3) -0.9663(5) 0.6932(3) 0.051 Uiso 1 calc R .
C26 C 0.5000 -0.3038(7) 0.7500 0.038(2) Uani 1 d S .
H26A H 0.5000 -0.2354(7) 0.7500 0.045 Uiso 1 calc SR .
C35 C 0.5000 -0.9776(7) 0.7500 0.043(3) Uani 1 d S .
H35A H 0.5000 -1.0459(7) 0.7500 0.051 Uiso 1 calc SR .
C25 C 0.4669(3) -0.3513(5) 0.6965(3) 0.038(2) Uani 1 d . .
H25A H 0.4458(3) -0.3166(5) 0.6604(3) 0.046 Uiso 1 calc R .
C9 C 0.5738(3) -0.6326(6) 0.6435(3) 0.045(2) Uani 1 d . .
H9A H 0.5885(3) -0.6295(6) 0.6218(3) 0.054 Uiso 1 calc R .
C6 C 0.4236(3) -0.7384(5) 0.5680(3) 0.0323(15) Uani 1 d . .
C8 C 0.5228(3) -0.6562(6) 0.6139(3) 0.040(2) Uani 1 d . .
H8A H 0.5025(3) -0.6686(6) 0.5723(3) 0.048 Uiso 1 calc R .
C12 C 0.6556(2) -0.5495(5) 0.8258(3) 0.035(2) Uani 1 d . .
C11 C 0.5820(2) -0.6164(5) 0.7370(3) 0.033(2) Uani 1 d . .
C4 C 0.4161(3) -0.8757(6) 0.5084(4) 0.051(2) Uani 1 d . .
H4A H 0.4309(3) -0.9316(6) 0.5043(4) 0.062 Uiso 1 calc R .
C5 C 0.4440(3) -0.8209(6) 0.5606(4) 0.046(2) Uani 1 d . .
H5A H 0.4775(3) -0.8404(6) 0.5917(4) 0.056 Uiso 1 calc R .
C16 C 0.7444(3) -0.5335(7) 0.9125(4) 0.057(2) Uani 1 d . .
H16A H 0.7722(3) -0.5567(7) 0.9500(4) 0.068 Uiso 1 calc R .
C1 C 0.3731(3) -0.7109(6) 0.5208(3) 0.042(2) Uani 1 d . .
H1A H 0.3582(3) -0.6545(6) 0.5242(3) 0.050 Uiso 1 calc R .
C10 C 0.6040(3) -0.6134(6) 0.7044(3) 0.039(2) Uani 1 d . .
H10A H 0.6391(3) -0.5983(6) 0.7240(3) 0.047 Uiso 1 calc R .
C3 C 0.3667(3) -0.8485(7) 0.4624(4) 0.053(2) Uani 1 d . .
H3A H 0.3479(3) -0.8851(7) 0.4267(4) 0.064 Uiso 1 calc R .
C31 C 0.3501(3) -0.8362(6) 0.6941(4) 0.048(2) Uani 1 d . .
H31A H 0.3733(3) -0.8213(6) 0.7352(4) 0.058 Uiso 1 calc R .
C7 C 0.5013(2) -0.6614(5) 0.6471(3) 0.033(2) Uani 1 d . .
C13 C 0.6614(3) -0.4632(6) 0.8041(4) 0.056(2) Uani 1 d . .
H13A H 0.6331(3) -0.4367(6) 0.7682(4) 0.067 Uiso 1 calc R .
C32 C 0.3633(3) -0.8174(5) 0.6544(3) 0.035(2) Uani 1 d . .
C17 C 0.6982(3) -0.5844(6) 0.8815(3) 0.046(2) Uani 1 d . .
H17A H 0.6952(3) -0.6423(6) 0.8976(3) 0.055 Uiso 1 calc R .
C2 C 0.3456(3) -0.7676(7) 0.4694(3) 0.055(2) Uani 1 d . .
H2A H 0.3116(3) -0.7501(7) 0.4386(3) 0.066 Uiso 1 calc R .
C22 C 0.4358(4) -0.4446(7) 0.5694(4) 0.063(3) Uani 1 d . .
H22A H 0.4712(4) -0.4591(7) 0.5927(4) 0.076 Uiso 1 calc R .
C15 C 0.7497(3) -0.4505(8) 0.8895(4) 0.068(3) Uani 1 d . .
H15A H 0.7813(3) -0.4170(8) 0.9104(4) 0.081 Uiso 1 calc R .
C23 C 0.4071(3) -0.4652(5) 0.5920(3) 0.042(2) Uani 1 d . .
C30 C 0.3022(4) -0.8774(7) 0.6732(5) 0.066(3) Uani 1 d . .
H30A H 0.2935(4) -0.8901(7) 0.7003(5) 0.079 Uiso 1 calc R .
C14 C 0.7081(4) -0.4156(7) 0.8347(4) 0.069(3) Uani 1 d . .
H14A H 0.7118(4) -0.3588(7) 0.8183(4) 0.083 Uiso 1 calc R .
C21 C 0.4134(6) -0.4035(9) 0.5134(5) 0.091(4) Uani 1 d . .
H21A H 0.4336(6) -0.3887(9) 0.4993(5) 0.109 Uiso 1 calc R .
C27 C 0.3279(3) -0.8412(7) 0.5944(4) 0.058(2) Uani 1 d . .
H27A H 0.3362(3) -0.8309(7) 0.5667(4) 0.069 Uiso 1 calc R .
C29 C 0.2680(3) -0.8991(7) 0.6138(5) 0.069(3) Uani 1 d . .
H29A H 0.2360(3) -0.9273(7) 0.6001(5) 0.083 Uiso 1 calc R .
C28 C 0.2803(3) -0.8800(8) 0.5748(4) 0.071(3) Uani 1 d . .
H28A H 0.2562(3) -0.8933(8) 0.5336(4) 0.085 Uiso 1 calc R .
C18 C 0.3554(3) -0.4449(8) 0.5563(4) 0.076(3) Uani 1 d . .
H18A H 0.3351(3) -0.4578(8) 0.5706(4) 0.092 Uiso 1 calc R .
C19 C 0.3330(5) -0.4056(9) 0.4997(6) 0.112(6) Uani 1 d . .
H19A H 0.2974(5) -0.3935(9) 0.4754(6) 0.135 Uiso 1 calc R .
C20 C 0.3618(6) -0.3841(9) 0.4785(5) 0.106(5) Uani 1 d . .
H20A H 0.3463(6) -0.3562(9) 0.4402(5) 0.127 Uiso 1 calc R .
N20 N -0.0664(3) -0.3550(6) 0.3364(4) 0.062(2) Uani 1 d . .
C200 C -0.0094(6) -0.3434(15) 0.3761(13) 0.231(15) Uani 1 d . .
H20C H -0.0050(6) -0.2787(15) 0.3646(13) 0.277 Uiso 1 calc R .
H20D H -0.0033(6) -0.3339(15) 0.4155(13) 0.277 Uiso 1 calc R .
C222 C -0.1289(5) -0.3388(13) 0.2251(9) 0.157(9) Uani 1 d . .
H22C H -0.1506(5) -0.3025(13) 0.2337(9) 0.188 Uiso 1 calc R .
H22D H -0.1377(5) -0.4076(13) 0.2236(9) 0.188 Uiso 1 calc R .
C233 C -0.1141(6) -0.1211(10) 0.3732(6) 0.113(5) Uani 1 d . .
H23A H -0.1211(6) -0.0569(10) 0.3544(6) 0.136 Uiso 1 calc R .
H23B H -0.1451(6) -0.1429(10) 0.3698(6) 0.136 Uiso 1 calc R .
C221 C -0.0781(6) -0.3287(13) 0.2764(8) 0.130(6) Uani 1 d . .
H22E H -0.0679(6) -0.2607(13) 0.2785(8) 0.156 Uiso 1 calc R .
H22F H -0.0558(6) -0.3682(13) 0.2702(8) 0.156 Uiso 1 calc R .
C241 C -0.0776(6) -0.4507(13) 0.3476(11) 0.222(14) Uani 1 d . .
H24A H -0.1143(6) -0.4436(13) 0.3305(11) 0.266 Uiso 1 calc R .
H24B H -0.0769(6) -0.4885(13) 0.3175(11) 0.266 Uiso 1 calc R .
C202 C 0.0301(5) -0.3838(11) 0.3900(7) 0.126(6) Uani 1 d . .
H20E H 0.0242(5) -0.3914(11) 0.3506(7) 0.151 Uiso 1 calc R .
H20F H 0.0250(5) -0.4491(11) 0.4001(7) 0.151 Uiso 1 calc R .
C223 C -0.1470(9) -0.3130(17) 0.1646(7) 0.193(12) Uani 1 d . .
H22G H -0.1350(9) -0.2458(17) 0.1690(7) 0.232 Uiso 1 calc R .
H22H H -0.1246(9) -0.3513(17) 0.1580(7) 0.232 Uiso 1 calc R .
C224 C -0.1910(6) -0.3126(15) 0.1113(8) 0.174(9) Uani 1 d . .
H22I H -0.1856(6) -0.2886(15) 0.0817(8) 0.261 Uiso 1 calc R .
H22J H -0.2152(6) -0.2707(15) 0.1120(8) 0.261 Uiso 1 calc R .
H22K H -0.2046(6) -0.3782(15) 0.1008(8) 0.261 Uiso 1 calc R .
C203 C 0.0828(6) -0.3754(16) 0.4271(11) 0.224(14) Uani 1 d . .
H20G H 0.0876(6) -0.3151(16) 0.4117(11) 0.269 Uiso 1 calc R .
H20H H 0.0874(6) -0.3560(16) 0.4647(11) 0.269 Uiso 1 calc R .
C232 C -0.1008(9) -0.1924(13) 0.3419(7) 0.174(9) Uani 1 d . .
H23C H -0.1308(9) -0.1925(13) 0.2999(7) 0.209 Uiso 1 calc R .
H23D H -0.0731(9) -0.1609(13) 0.3419(7) 0.209 Uiso 1 calc R .
C242 C -0.0659(6) -0.5122(12) 0.3846(9) 0.163(9) Uani 1 d . .
H24C H -0.0628(6) -0.4749(12) 0.4172(9) 0.196 Uiso 1 calc R .
H24D H -0.0303(6) -0.5268(12) 0.3989(9) 0.196 Uiso 1 calc R .
C243 C -0.0835(8) -0.6033(11) 0.3899(11) 0.179(10) Uani 1 d . .
H24E H -0.1108(8) -0.6188(11) 0.3479(11) 0.215 Uiso 1 calc R .
H24F H -0.0549(8) -0.6464(11) 0.4003(11) 0.215 Uiso 1 calc R .
C234 C -0.0720(7) -0.1151(12) 0.4350(8) 0.140(6) Uani 1 d . .
H23G H -0.0802(7) -0.0695(12) 0.4555(8) 0.211 Uiso 1 calc R .
H23H H -0.0415(7) -0.0931(12) 0.4380(8) 0.211 Uiso 1 calc R .
H23I H -0.0655(7) -0.1787(12) 0.4534(8) 0.211 Uiso 1 calc R .
C204 C 0.1261(6) -0.4173(15) 0.4480(8) 0.170(9) Uani 1 d . .
H20I H 0.1539(6) -0.3736(15) 0.4755(8) 0.255 Uiso 1 calc R .
H20J H 0.1286(6) -0.4340(15) 0.4151(8) 0.255 Uiso 1 calc R .
H20K H 0.1284(6) -0.4760(15) 0.4693(8) 0.255 Uiso 1 calc R .
C244 C -0.0980(16) -0.6367(18) 0.4137(16) 0.391(31) Uani 1 d . .
H24G H -0.1056(16) -0.7047(18) 0.4025(16) 0.587 Uiso 1 calc R .
H24H H -0.1291(16) -0.6035(18) 0.4032(16) 0.587 Uiso 1 calc R .
H24I H -0.0721(16) -0.6316(18) 0.4567(16) 0.587 Uiso 1 calc R .
C231 C -0.0874(8) -0.2806(13) 0.3540(7) 0.178(10) Uani 1 d . .
H23E H -0.1185(8) -0.3117(13) 0.3462(7) 0.214 Uiso 1 calc R .
H23F H -0.0630(8) -0.2799(13) 0.3979(7) 0.214 Uiso 1 calc R .
O1 O 0.2872(5) -0.8939(13) 0.2923(7) 0.187(6) Uani 1 d . .
C300 C 0.2572(10) -0.9398(19) 0.2411(13) 0.218(14) Uani 1 d . .
C301 C 0.2250(7) -0.8672(27) 0.1964(7) 0.203(14) Uani 1 d . .
C302 C 0.2287(7) -0.7813(15) 0.2340(10) 0.141(7) Uani 1 d . .
C304 C 0.2575(5) -0.8220(13) 0.2940(6) 0.116(5) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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
N6 Ni2 N4 180.000(3) . . y
N6 Ni2 N2 89.8(2) . . y
N4 Ni2 N2 90.2(2) . . y
N6 Ni2 N2 89.8(2) . 2_656 y
N4 Ni2 N2 90.2(2) . 2_656 y
N2 Ni2 N2 179.5(3) . 2_656 y
N6 Ni2 Ni1 90.04(4) . 2_656 y
N4 Ni2 Ni1 89.96(4) . 2_656 y
N2 Ni2 Ni1 90.10(14) . 2_656 y
N2 Ni2 Ni1 89.90(15) 2_656 2_656 y
N6 Ni2 Ni1 90.04(4) . . y
N4 Ni2 Ni1 89.96(4) . . y
N2 Ni2 Ni1 89.90(14) . . y
N2 Ni2 Ni1 90.10(15) 2_656 . y
Ni1 Ni2 Ni1 179.93(7) 2_656 . y
N3 Ni1 N7 90.8(2) 2_656 . y
N3 Ni1 N5 88.9(2) 2_656 . y
N7 Ni1 N5 173.0(2) . . y
N3 Ni1 N1 173.1(2) 2_656 . y
N7 Ni1 N1 89.0(2) . . y
N5 Ni1 N1 90.5(2) . . y
N3 Ni1 Ni2 86.6(2) 2_656 . y
N7 Ni1 Ni2 86.4(2) . . y
N5 Ni1 Ni2 86.5(2) . . y
N1 Ni1 Ni2 86.5(2) . . y
C33 N4 C33 121.8(7) . 2_656 ?
C33 N4 Ni2 119.1(4) . . ?
C33 N4 Ni2 119.1(4) 2_656 . ?
C24 N6 C24 121.9(8) 2_656 . ?
C24 N6 Ni2 119.1(4) 2_656 . ?
C24 N6 Ni2 119.1(4) . . ?
C33 N5 C32 116.4(6) . . ?
C33 N5 Ni1 121.5(4) . . ?
C32 N5 Ni1 121.9(4) . . ?
C24 N7 C23 116.8(6) . . ?
C24 N7 Ni1 121.1(4) . . ?
C23 N7 Ni1 122.0(5) . . ?
C7 N2 C11 121.9(5) . . ?
C7 N2 Ni2 119.5(4) . . ?
C11 N2 Ni2 118.6(4) . . ?
C11 N3 C12 118.9(6) . . ?
C11 N3 Ni1 121.9(4) . 2_656 ?
C12 N3 Ni1 119.1(4) . 2_656 ?
C7 N1 C6 119.6(6) . . ?
C7 N1 Ni1 120.4(4) . . ?
C6 N1 Ni1 120.0(4) . . ?
N5 C33 N4 117.0(6) . . ?
N5 C33 C34 123.7(6) . . ?
N4 C33 C34 119.3(6) . . ?
N7 C24 N6 117.3(6) . . ?
N7 C24 C25 123.4(6) . . ?
N6 C24 C25 119.3(6) . . ?
C35 C34 C33 117.5(7) . . ?
C25 C26 C25 123.2(10) 2_656 . ?
C34 C35 C34 124.3(9) . 2_656 ?
C26 C25 C24 118.0(7) . . ?
C8 C9 C10 121.4(7) . . ?
C5 C6 N1 122.2(6) . . ?
C5 C6 C1 118.2(7) . . ?
N1 C6 C1 119.6(6) . . ?
C9 C8 C7 118.7(6) . . ?
C13 C12 C17 118.0(7) . . ?
C13 C12 N3 122.9(6) . . ?
C17 C12 N3 119.0(7) . . ?
N3 C11 N2 117.6(6) . . ?
N3 C11 C10 124.0(6) . . ?
N2 C11 C10 118.3(6) . . ?
C3 C4 C5 120.2(8) . . ?
C6 C5 C4 121.4(7) . . ?
C15 C16 C17 120.8(8) . . ?
C2 C1 C6 119.5(8) . . ?
C9 C10 C11 119.6(6) . . ?
C2 C3 C4 119.1(7) . . ?
C32 C31 C30 120.1(8) . . ?
N2 C7 N1 117.3(6) . . ?
N2 C7 C8 120.1(6) . . ?
N1 C7 C8 122.6(6) . . ?
C14 C13 C12 120.7(8) . . ?
C27 C32 C31 117.8(7) . . ?
C27 C32 N5 122.4(7) . . ?
C31 C32 N5 119.8(7) . . ?
C16 C17 C12 120.3(8) . . ?
C3 C2 C1 121.6(8) . . ?
C21 C22 C23 121.2(10) . . ?
C16 C15 C14 119.3(8) . . ?
C18 C23 C22 118.0(8) . . ?
C18 C23 N7 122.0(8) . . ?
C22 C23 N7 120.0(7) . . ?
C29 C30 C31 120.7(9) . . ?
C13 C14 C15 120.9(9) . . ?
C20 C21 C22 120.0(12) . . ?
C32 C27 C28 120.6(8) . . ?
C28 C29 C30 119.6(8) . . ?
C29 C28 C27 121.1(9) . . ?
C23 C18 C19 120.4(11) . . ?
C20 C19 C18 121.0(11) . . ?
C19 C20 C21 119.5(10) . . ?
C241 N20 C231 111.0(15) . . ?
C241 N20 C200 106.8(10) . . ?
C231 N20 C200 106.4(15) . . ?
C241 N20 C221 121.1(14) . . ?
C231 N20 C221 108.5(11) . . ?
C200 N20 C221 101.7(12) . . ?
C202 C200 N20 141.4(24) . . ?
C221 C222 C223 125.7(19) . . ?
C234 C233 C232 108.9(14) . . ?
C222 C221 N20 118.8(15) . . ?
C242 C241 N20 145.9(21) . . ?
C200 C202 C203 142.4(24) . . ?
C224 C223 C222 137.2(25) . . ?
C204 C203 C202 146.0(27) . . ?
C231 C232 C233 129.6(18) . . ?
C241 C242 C243 139.7(22) . . ?
C244 C243 C242 139.7(24) . . ?
C232 C231 N20 138.0(20) . . ?
C300 O1 C304 106.6(16) . . ?
O1 C300 C301 106.9(21) . . ?
C300 C301 C302 103.1(13) . . ?
C304 C302 C301 102.2(16) . . ?
O1 C304 C302 103.9(14) . . ?
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
Ni2 N6 1.897(8) . y
Ni2 N4 1.907(7) . y
Ni2 N2 1.910(5) . y
Ni2 N2 1.910(5) 2_656 y
Ni2 Ni1 2.3682(8) 2_656 y
Ni2 Ni1 2.3682(8) . y
Ni1 N3 1.916(5) 2_656 y
Ni1 N7 1.917(5) . y
Ni1 N5 1.919(6) . y
Ni1 N1 1.919(5) . y
N4 C33 1.374(7) . ?
N4 C33 1.374(7) 2_656 ?
N6 C24 1.373(7) 2_656 ?
N6 C24 1.373(7) . ?
N5 C33 1.358(8) . ?
N5 C32 1.422(8) . ?
N7 C24 1.355(8) . ?
N7 C23 1.412(9) . ?
N2 C7 1.356(8) . ?
N2 C11 1.378(8) . ?
N3 C11 1.343(8) . ?
N3 C12 1.415(8) . ?
N3 Ni1 1.916(5) 2_656 ?
N1 C7 1.365(8) . ?
N1 C6 1.403(8) . ?
C33 C34 1.409(10) . ?
C24 C25 1.428(10) . ?
C34 C35 1.365(8) . ?
C26 C25 1.373(8) 2_656 ?
C26 C25 1.373(8) . ?
C35 C34 1.365(8) 2_656 ?
C9 C8 1.370(10) . ?
C9 C10 1.379(10) . ?
C6 C5 1.376(10) . ?
C6 C1 1.411(9) . ?
C8 C7 1.409(9) . ?
C12 C13 1.383(11) . ?
C12 C17 1.412(9) . ?
C11 C10 1.411(9) . ?
C4 C3 1.380(11) . ?
C4 C5 1.386(10) . ?
C16 C15 1.359(13) . ?
C16 C17 1.388(11) . ?
C1 C2 1.384(10) . ?
C3 C2 1.368(12) . ?
C31 C32 1.391(10) . ?
C31 C30 1.399(11) . ?
C13 C14 1.378(11) . ?
C32 C27 1.385(10) . ?
C22 C21 1.375(13) . ?
C22 C23 1.389(12) . ?
C15 C14 1.389(13) . ?
C23 C18 1.372(11) . ?
C30 C29 1.362(14) . ?
C21 C20 1.37(2) . ?
C27 C28 1.388(12) . ?
C29 C28 1.351(14) . ?
C18 C19 1.381(15) . ?
C19 C20 1.36(2) . ?
N20 C241 1.441(15) . ?
N20 C231 1.45(2) . ?
N20 C200 1.49(2) . ?
N20 C221 1.49(2) . ?
C200 C202 1.22(2) . ?
C222 C221 1.41(2) . ?
C222 C223 1.44(2) . ?
C233 C234 1.42(2) . ?
C233 C232 1.51(2) . ?
C241 C242 1.20(2) . ?
C202 C203 1.37(2) . ?
C223 C224 1.31(2) . ?
C203 C204 1.28(2) . ?
C232 C231 1.26(2) . ?
C242 C243 1.41(2) . ?
C243 C244 1.09(2) . ?
O1 C300 1.31(2) . ?
O1 C304 1.38(2) . ?
C300 C301 1.45(3) . ?
C301 C302 1.52(3) . ?
C302 C304 1.45(2) . ?
