#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/01/4080169.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_4080169
loop_
_publ_author_name
'Wiese, Stefan'
'Aguila, Mae Joanne B.'
'Kogut, Elzbieta'
'Warren, Timothy H.'
_publ_contact_author             'Timothy H. Warren'
_publ_section_title
;
 β-Diketiminato Nickel Imides in Catalytic Nitrene Transfer to
 Isocyanides
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2300
_journal_paper_doi               10.1021/om300909n
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C52 H62 N5 Ni2 O0.5'
_chemical_formula_weight         882.49
_chemical_name_common            {[Me2NN]Ni}2(m-NAd)
_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                90.00
_cell_angle_beta                 93.5140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6222(6)
_cell_length_b                   21.5359(11)
_cell_length_c                   20.3535(11)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.120
_cell_measurement_theta_min      2.217
_cell_volume                     4647.3(4)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_molecular_graphics
'XSEED for Windows with POV-Ray; Barbour L (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41637
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_correction_T_min  0.7606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS based on Blessing's method; Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         11163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0489P)²+1.2868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                8672
_reflns_number_total             11163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300909n_si_002.cif
_cod_data_source_block           cmpd_5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C52 H62 N5 Ni2 O0.50'
_cod_database_code               4080169
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
Ni2 Ni 0.79221(2) 0.234086(10) 0.383205(11) 0.01813(7) Uani 1 1 d . . .
Ni1 Ni 0.60864(2) 0.313381(10) 0.416975(11) 0.01863(7) Uani 1 1 d . . .
N2 N 0.54101(14) 0.37051(7) 0.35334(8) 0.0224(3) Uani 1 1 d . . .
N5 N 0.65913(15) 0.23692(7) 0.43013(8) 0.0229(3) Uani 1 1 d . . .
N3 N 0.82228(14) 0.15862(7) 0.33396(7) 0.0212(3) Uani 1 1 d . . .
N4 N 0.96324(14) 0.26108(7) 0.38737(7) 0.0205(3) Uani 1 1 d . . .
C20 C 0.4570(3) 0.28111(11) 0.25417(12) 0.0451(6) Uani 1 1 d . . .
H20A H 0.4385 0.2573 0.2149 0.068 Uiso 1 1 calc R . .
H20B H 0.3812 0.3005 0.2673 0.068 Uiso 1 1 calc R . .
H20C H 0.4899 0.2542 0.2886 0.068 Uiso 1 1 calc R . .
C6 C 0.56405(17) 0.32848(9) 0.55611(9) 0.0216(4) Uani 1 1 d . . .
C1 C 0.44071(17) 0.39433(8) 0.48472(10) 0.0242(4) Uani 1 1 d . . .
N1 N 0.52649(14) 0.34917(7) 0.49045(7) 0.0217(3) Uani 1 1 d . . .
C7 C 0.67312(18) 0.35320(9) 0.58780(10) 0.0277(4) Uani 1 1 d . . .
C28 C 0.66192(18) 0.14157(10) 0.24481(9) 0.0266(4) Uani 1 1 d . . .
C10 C 0.5314(2) 0.26480(10) 0.65034(9) 0.0305(4) Uani 1 1 d . . .
H10 H 0.4839 0.2356 0.6716 0.037 Uiso 1 1 calc R . .
C26 C 1.19435(18) 0.24978(10) 0.38575(11) 0.0316(5) Uani 1 1 d . . .
H26A H 1.2051 0.2875 0.3616 0.047 Uiso 1 1 calc R . .
H26B H 1.2531 0.2192 0.3722 0.047 Uiso 1 1 calc R . .
H26C H 1.2093 0.2577 0.4320 0.047 Uiso 1 1 calc R . .
C27 C 0.71404(17) 0.12485(9) 0.30725(9) 0.0217(4) Uani 1 1 d . . .
C13 C 0.5534(2) 0.33028(10) 0.24103(10) 0.0334(5) Uani 1 1 d . . .
C3 C 0.44391(18) 0.40862(9) 0.36264(10) 0.0255(4) Uani 1 1 d . . .
C17 C 0.68204(18) 0.41861(9) 0.27769(10) 0.0264(4) Uani 1 1 d . . .
C12 C 0.59256(18) 0.37269(9) 0.28983(9) 0.0241(4) Uani 1 1 d . . .
C32 C 0.66127(19) 0.07705(9) 0.34308(9) 0.0257(4) Uani 1 1 d . . .
C16 C 0.7300(2) 0.42132(10) 0.21566(11) 0.0353(5) Uani 1 1 d . . .
H16 H 0.7890 0.4516 0.2069 0.042 Uiso 1 1 calc R . .
C19 C 0.37179(18) 0.25927(9) 0.55414(9) 0.0262(4) Uani 1 1 d . . .
H19A H 0.3095 0.2916 0.5505 0.039 Uiso 1 1 calc R . .
H19B H 0.3413 0.2257 0.5798 0.039 Uiso 1 1 calc R . .
H19C H 0.3882 0.2445 0.5110 0.039 Uiso 1 1 calc R . .
C2 C 0.39649(18) 0.41878(9) 0.42397(10) 0.0278(4) Uani 1 1 d . . .
H2 H 0.3270 0.4450 0.4246 0.033 Uiso 1 1 calc R . .
C23 C 1.04792(18) 0.16731(9) 0.34371(9) 0.0263(4) Uani 1 1 d . . .
H23 H 1.1224 0.1459 0.3376 0.032 Uiso 1 1 calc R . .
C29 C 0.55213(19) 0.11188(11) 0.22051(10) 0.0331(5) Uani 1 1 d . . .
H29 H 0.5165 0.1227 0.1792 0.040 Uiso 1 1 calc R . .
C5 C 0.3825(2) 0.44415(10) 0.30504(11) 0.0352(5) Uani 1 1 d . . .
H5A H 0.4426 0.4723 0.2881 0.053 Uiso 1 1 calc R . .
H5B H 0.3117 0.4671 0.3194 0.053 Uiso 1 1 calc R . .
H5C H 0.3543 0.4155 0.2711 0.053 Uiso 1 1 calc R . .
C11 C 0.49141(17) 0.28445(9) 0.58717(9) 0.0228(4) Uani 1 1 d . . .
C48 C 0.5007(2) 0.15719(9) 0.43787(12) 0.0353(5) Uani 1 1 d . . .
H48 H 0.4689 0.1672 0.3956 0.042 Uiso 1 1 calc R . .
C31 C 0.5510(2) 0.04896(10) 0.31685(11) 0.0321(5) Uani 1 1 d . . .
H31 H 0.5140 0.0175 0.3404 0.039 Uiso 1 1 calc R . .
C39 C 0.7260(2) 0.18916(11) 0.20471(10) 0.0367(5) Uani 1 1 d . . .
H39A H 0.6776 0.1956 0.1639 0.055 Uiso 1 1 calc R . .
H39B H 0.8089 0.1748 0.1959 0.055 Uiso 1 1 calc R . .
H39C H 0.7325 0.2275 0.2287 0.055 Uiso 1 1 calc R . .
C43 C 0.6048(2) 0.18958(9) 0.46570(10) 0.0298(5) Uani 1 1 d . . .
C24 C 1.06137(17) 0.22604(9) 0.37236(9) 0.0234(4) Uani 1 1 d . . .
C9 C 0.6400(2) 0.28795(12) 0.68173(10) 0.0373(5) Uani 1 1 d . . .
H9 H 0.6664 0.2738 0.7235 0.045 Uiso 1 1 calc R . .
C21 C 0.7241(2) 0.46422(10) 0.33056(11) 0.0336(5) Uani 1 1 d . . .
H21A H 0.7869 0.4913 0.3143 0.050 Uiso 1 1 calc R . .
H21B H 0.7592 0.4421 0.3683 0.050 Uiso 1 1 calc R . .
H21C H 0.6531 0.4883 0.3427 0.050 Uiso 1 1 calc R . .
C30 C 0.4955(2) 0.06683(10) 0.25655(11) 0.0342(5) Uani 1 1 d . . .
H30 H 0.4205 0.0486 0.2405 0.041 Uiso 1 1 calc R . .
C22 C 0.93670(18) 0.13672(9) 0.32313(9) 0.0253(4) Uani 1 1 d . . .
C4 C 0.3902(2) 0.42329(10) 0.54563(10) 0.0307(5) Uani 1 1 d . . .
H4A H 0.3537 0.3916 0.5716 0.046 Uiso 1 1 calc R . .
H4B H 0.3270 0.4535 0.5328 0.046 Uiso 1 1 calc R . .
H4C H 0.4579 0.4431 0.5711 0.046 Uiso 1 1 calc R . .
C40 C 0.7230(2) 0.05531(9) 0.40730(10) 0.0316(5) Uani 1 1 d . . .
H40A H 0.6606 0.0375 0.4338 0.047 Uiso 1 1 calc R . .
H40B H 0.7623 0.0899 0.4301 0.047 Uiso 1 1 calc R . .
H40C H 0.7857 0.0246 0.3991 0.047 Uiso 1 1 calc R . .
C33 C 0.99366(17) 0.32262(9) 0.41121(10) 0.0246(4) Uani 1 1 d . . .
C34 C 1.01016(18) 0.33343(11) 0.47905(10) 0.0320(5) Uani 1 1 d . . .
C25 C 0.9501(2) 0.07697(10) 0.28513(11) 0.0365(5) Uani 1 1 d . . .
H25A H 0.9087 0.0439 0.3070 0.055 Uiso 1 1 calc R . .
H25B H 1.0379 0.0672 0.2829 0.055 Uiso 1 1 calc R . .
H25C H 0.9121 0.0819 0.2414 0.055 Uiso 1 1 calc R . .
C38 C 1.00918(18) 0.37018(10) 0.36570(11) 0.0314(5) Uani 1 1 d . . .
C42 C 0.9940(2) 0.35731(12) 0.29299(11) 0.0422(6) Uani 1 1 d . . .
H42A H 1.0625 0.3318 0.2803 0.063 Uiso 1 1 calc R . .
H42B H 0.9941 0.3958 0.2692 0.063 Uiso 1 1 calc R . .
H42C H 0.9156 0.3361 0.2831 0.063 Uiso 1 1 calc R . .
C35 C 1.0469(2) 0.39303(12) 0.49982(13) 0.0470(7) Uani 1 1 d . . .
H35 H 1.0602 0.4010 0.5446 0.056 Uiso 1 1 calc R . .
C14 C 0.6050(3) 0.33499(11) 0.17971(11) 0.0443(6) Uani 1 1 d . . .
H14 H 0.5801 0.3070 0.1466 0.053 Uiso 1 1 calc R . .
C47 C 0.4440(2) 0.11019(10) 0.47251(14) 0.0469(7) Uani 1 1 d . . .
C18 C 0.7463(2) 0.40313(10) 0.55522(12) 0.0389(5) Uani 1 1 d . . .
H18A H 0.7743 0.3878 0.5143 0.058 Uiso 1 1 calc R . .
H18B H 0.8181 0.4147 0.5835 0.058 Uiso 1 1 calc R . .
H18C H 0.6933 0.4387 0.5471 0.058 Uiso 1 1 calc R . .
C8 C 0.7096(2) 0.33230(11) 0.65090(10) 0.0352(5) Uani 1 1 d . . .
H8 H 0.7819 0.3484 0.6726 0.042 Uiso 1 1 calc R . .
C15 C 0.6917(2) 0.38013(11) 0.16725(11) 0.0434(6) Uani 1 1 d . . .
H15 H 0.7244 0.3827 0.1260 0.052 Uiso 1 1 calc R . .
C44 C 0.6533(2) 0.17431(10) 0.52887(11) 0.0390(6) Uani 1 1 d . . .
H44 H 0.7219 0.1961 0.5478 0.047 Uiso 1 1 calc R . .
C37 C 1.0438(2) 0.42903(11) 0.38940(14) 0.0447(6) Uani 1 1 d . . .
H37 H 1.0536 0.4614 0.3599 0.054 Uiso 1 1 calc R . .
C46 C 0.4958(3) 0.09559(11) 0.53540(14) 0.0579(8) Uani 1 1 d . . .
H46 H 0.4593 0.0640 0.5589 0.070 Uiso 1 1 calc R . .
C41 C 0.9908(2) 0.28227(13) 0.52721(10) 0.0424(6) Uani 1 1 d . . .
H41A H 0.9073 0.2656 0.5197 0.064 Uiso 1 1 calc R . .
H41B H 1.0010 0.2983 0.5712 0.064 Uiso 1 1 calc R . .
H41C H 1.0516 0.2500 0.5216 0.064 Uiso 1 1 calc R . .
C45 C 0.5993(3) 0.12651(11) 0.56379(12) 0.0543(8) Uani 1 1 d . . .
C50 C 0.3301(3) 0.07618(12) 0.44283(16) 0.0612(8) Uani 1 1 d . . .
H50A H 0.2549 0.0945 0.4581 0.092 Uiso 1 1 calc R . .
H50B H 0.3344 0.0333 0.4558 0.092 Uiso 1 1 calc R . .
H50C H 0.3286 0.0790 0.3957 0.092 Uiso 1 1 calc R . .
C36 C 1.0636(2) 0.43979(12) 0.45575(15) 0.0499(7) Uani 1 1 d . . .
H36 H 1.0884 0.4790 0.4707 0.060 Uiso 1 1 calc R . .
C49 C 0.6552(4) 0.10990(14) 0.63236(13) 0.0862(13) Uani 1 1 d . . .
H49A H 0.7125 0.1419 0.6477 0.129 Uiso 1 1 calc R . .
H49B H 0.6996 0.0712 0.6306 0.129 Uiso 1 1 calc R . .
H49C H 0.5886 0.1061 0.6619 0.129 Uiso 1 1 calc R . .
O30 O 1.0265(3) 0.01873(18) 0.48353(19) 0.0525(9) Uiso 0.50 1 d P . 2
C51 C 0.9654(6) 0.0525(3) 0.5329(3) 0.0437(13) Uiso 0.50 1 d P . 2
C52 C 0.9882(5) 0.1202(2) 0.5203(3) 0.0514(13) Uiso 0.50 1 d P A 2
H52A H 1.0765 0.1292 0.5278 0.077 Uiso 0.50 1 calc PR A 2
H52B H 0.9410 0.1448 0.5495 0.077 Uiso 0.50 1 calc PR A 2
H52C H 0.9617 0.1300 0.4755 0.077 Uiso 0.50 1 calc PR A 2
C53 C 0.9218(6) 0.0778(3) 0.5621(3) 0.0657(16) Uiso 0.50 1 d P B 1
H53A H 0.9380 0.0595 0.6049 0.099 Uiso 0.50 1 calc PR B 1
H53B H 0.8349 0.0715 0.5478 0.099 Uiso 0.50 1 calc PR B 1
H53C H 0.9395 0.1215 0.5644 0.099 Uiso 0.50 1 calc PR B 1
C54 C 1.0049(6) 0.0477(3) 0.5141(3) 0.0525(15) Uiso 0.50 1 d P B 1
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
N5 Ni2 N4 139.75(7) . .
N5 Ni2 N3 118.19(7) . .
N4 Ni2 N3 95.25(6) . .
N5 Ni2 Ni1 39.15(5) . .
N4 Ni2 Ni1 119.69(5) . .
N3 Ni2 Ni1 143.10(5) . .
N5 Ni1 N2 144.71(7) . .
N5 Ni1 N1 113.91(7) . .
N2 Ni1 N1 95.71(6) . .
N5 Ni1 Ni2 39.35(5) . .
N2 Ni1 Ni2 118.93(5) . .
N1 Ni1 Ni2 144.21(5) . .
C3 N2 C12 116.52(15) . .
C3 N2 Ni1 124.30(13) . .
C12 N2 Ni1 119.15(12) . .
C43 N5 Ni1 129.41(12) . .
C43 N5 Ni2 129.02(12) . .
Ni1 N5 Ni2 101.49(8) . .
C22 N3 C27 118.27(15) . .
C22 N3 Ni2 124.07(13) . .
C27 N3 Ni2 117.66(11) . .
C24 N4 C33 115.72(15) . .
C24 N4 Ni2 124.92(13) . .
C33 N4 Ni2 119.29(12) . .
C7 C6 C11 121.00(18) . .
C7 C6 N1 119.01(17) . .
C11 C6 N1 119.99(16) . .
N1 C1 C2 122.88(17) . .
N1 C1 C4 120.21(17) . .
C2 C1 C4 116.87(17) . .
C1 N1 C6 117.10(15) . .
C1 N1 Ni1 124.10(13) . .
C6 N1 Ni1 118.71(11) . .
C8 C7 C6 118.60(19) . .
C8 C7 C18 121.00(19) . .
C6 C7 C18 120.36(19) . .
C29 C28 C27 118.63(19) . .
C29 C28 C39 121.22(18) . .
C27 C28 C39 120.13(18) . .
C9 C10 C11 121.1(2) . .
C32 C27 C28 120.88(18) . .
C32 C27 N3 120.77(17) . .
C28 C27 N3 118.34(17) . .
C12 C13 C14 118.2(2) . .
C12 C13 C20 120.66(19) . .
C14 C13 C20 121.1(2) . .
N2 C3 C2 123.15(17) . .
N2 C3 C5 119.92(17) . .
C2 C3 C5 116.92(17) . .
C16 C17 C12 118.60(19) . .
C16 C17 C21 120.82(19) . .
C12 C17 C21 120.57(17) . .
C13 C12 C17 120.78(18) . .
C13 C12 N2 120.43(17) . .
C17 C12 N2 118.78(17) . .
C31 C32 C27 118.26(18) . .
C31 C32 C40 120.66(19) . .
C27 C32 C40 121.06(18) . .
C15 C16 C17 121.1(2) . .
C3 C2 C1 127.84(18) . .
C22 C23 C24 128.05(18) . .
C30 C29 C28 121.2(2) . .
C10 C11 C6 118.52(18) . .
C10 C11 C19 120.29(18) . .
C6 C11 C19 121.19(17) . .
C47 C48 C43 120.9(2) . .
C30 C31 C32 121.4(2) . .
C44 C43 N5 120.6(2) . .
C44 C43 C48 119.6(2) . .
N5 C43 C48 119.76(19) . .
N4 C24 C23 123.04(17) . .
N4 C24 C26 120.06(17) . .
C23 C24 C26 116.89(17) . .
C10 C9 C8 119.7(2) . .
C29 C30 C31 119.5(2) . .
N3 C22 C23 123.14(17) . .
N3 C22 C25 120.01(18) . .
C23 C22 C25 116.82(17) . .
C38 C33 C34 121.26(19) . .
C38 C33 N4 118.94(17) . .
C34 C33 N4 119.77(18) . .
C35 C34 C33 117.8(2) . .
C35 C34 C41 121.6(2) . .
C33 C34 C41 120.61(19) . .
C37 C38 C33 118.4(2) . .
C37 C38 C42 121.1(2) . .
C33 C38 C42 120.47(19) . .
C36 C35 C34 121.5(2) . .
C15 C14 C13 121.4(2) . .
C48 C47 C46 118.0(3) . .
C48 C47 C50 120.8(3) . .
C46 C47 C50 121.2(2) . .
C9 C8 C7 121.0(2) . .
C16 C15 C14 119.9(2) . .
C45 C44 C43 120.2(3) . .
C36 C37 C38 120.9(2) . .
C45 C46 C47 122.2(2) . .
C46 C45 C44 119.0(2) . .
C46 C45 C49 121.7(2) . .
C44 C45 C49 119.4(3) . .
C35 C36 C37 120.2(2) . .
O30 O30 C51 72.7(4) 3_756 .
O30 O30 C51 60.1(4) 3_756 3_756
C51 O30 C51 132.8(3) . 3_756
O30 C51 C52 106.8(5) . .
O30 C51 O30 47.2(3) . 3_756
C52 C51 O30 153.9(6) . 3_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni2 N5 1.7549(15) .
Ni2 N4 1.9044(15) .
Ni2 N3 1.9460(15) .
Ni2 Ni1 2.7120(3) .
Ni1 N5 1.7474(15) .
Ni1 N2 1.8956(15) .
Ni1 N1 1.9371(15) .
N2 C3 1.341(2) .
N2 C12 1.435(2) .
N5 C43 1.396(2) .
N3 C22 1.335(2) .
N3 C27 1.439(2) .
N4 C24 1.337(2) .
N4 C33 1.441(2) .
C20 C13 1.508(3) .
C6 C7 1.396(3) .
C6 C11 1.398(3) .
C6 N1 1.442(2) .
C1 N1 1.333(2) .
C1 C2 1.398(3) .
C1 C4 1.515(3) .
C7 C8 1.393(3) .
C7 C18 1.505(3) .
C28 C29 1.394(3) .
C28 C27 1.402(3) .
C28 C39 1.499(3) .
C10 C9 1.378(3) .
C10 C11 1.395(3) .
C26 C24 1.511(3) .
C27 C32 1.399(3) .
C13 C12 1.394(3) .
C13 C14 1.397(3) .
C3 C2 1.392(3) .
C3 C5 1.514(3) .
C17 C16 1.391(3) .
C17 C12 1.404(3) .
C17 C21 1.505(3) .
C32 C31 1.395(3) .
C32 C40 1.501(3) .
C16 C15 1.369(3) .
C19 C11 1.502(3) .
C23 C22 1.394(3) .
C23 C24 1.397(3) .
C29 C30 1.377(3) .
C48 C47 1.392(3) .
C48 C43 1.397(3) .
C31 C30 1.383(3) .
C43 C44 1.395(3) .
C9 C8 1.382(3) .
C22 C25 1.513(3) .
C33 C38 1.397(3) .
C33 C34 1.401(3) .
C34 C35 1.399(3) .
C34 C41 1.497(3) .
C38 C37 1.397(3) .
C38 C42 1.505(3) .
C35 C36 1.367(4) .
C14 C15 1.374(4) .
C47 C46 1.398(4) .
C47 C50 1.508(4) .
C44 C45 1.394(3) .
C37 C36 1.373(4) .
C46 C45 1.381(4) .
C45 C49 1.525(4) .
O30 O30 1.210(7) 3_756
O30 C51 1.428(7) .
O30 C51 1.573(7) 3_756
C51 C52 1.504(8) .
C51 O30 1.573(7) 3_756
C53 C54 1.504(9) .
