#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:54:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180114 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/12/7101202.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_7101202
loop_
_publ_author_name
'Dirk Walther'
'Reinald Fischer'
'Helmar Gorls'
'Jens Langer'
'Astrid Malassa'
'Gavin Vaughan'
_publ_section_title
;
A Key Step of the Formation of Acrylic Acid from CO₂ and
Ethylene: The Transformation of a Nickelalactone into a
Nickel-acrylate Complex
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b603540j
_journal_year                    2006
_chemical_formula_sum            'C28 H24 N4 Ni'
_chemical_formula_weight         475.20
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.915(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   22.7003(4)
_cell_length_b                   22.7328(4)
_cell_length_c                   18.2480(4)
_cell_measurement_temperature    183(2)
_cell_volume                     8960.1(3)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21970
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.751
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0975P)²+80.8569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2523
_reflns_number_gt                7905
_reflns_number_total             9693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603540j.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'NONE' changed to 'none' 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      C2/c
_cod_database_code               7101202
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni -0.69294(3) 0.05729(3) -0.26279(4) 0.02473(19) Uani 1 1 d .
N1 N -0.6226(2) 0.0683(2) -0.1704(3) 0.0298(10) Uani 1 1 d .
N2 N -0.7261(2) 0.12652(17) -0.2255(2) 0.0223(8) Uani 1 1 d .
N3 N -0.6751(2) 0.0440(2) -0.3602(3) 0.0254(9) Uani 1 1 d .
N4 N -0.74500(19) -0.01273(19) -0.2945(2) 0.0231(8) Uani 1 1 d .
C1 C -0.5691(3) 0.0364(3) -0.1453(4) 0.0400(14) Uani 1 1 d .
C2 C -0.5242(3) 0.0505(3) -0.0774(4) 0.0511(19) Uani 1 1 d .
H2A H -0.4879 0.0270 -0.0608 0.061 Uiso 1 1 calc R
C3 C -0.5304(3) 0.0983(4) -0.0324(4) 0.0512(19) Uani 1 1 d .
H3A H -0.4990 0.1073 0.0143 0.061 Uiso 1 1 calc R
C4 C -0.5838(3) 0.1324(3) -0.0576(3) 0.0371(14) Uani 1 1 d .
C5 C -0.5966(3) 0.1838(3) -0.0191(4) 0.0500(19) Uani 1 1 d .
H5A H -0.5669 0.1961 0.0275 0.060 Uiso 1 1 calc R
C6 C -0.6490(4) 0.2153(3) -0.0469(4) 0.0479(18) Uani 1 1 d .
H6A H -0.6551 0.2494 -0.0200 0.057 Uiso 1 1 calc R
C7 C -0.6956(3) 0.1983(3) -0.1165(3) 0.0338(12) Uani 1 1 d .
C8 C -0.7506(3) 0.2287(3) -0.1499(4) 0.0426(15) Uani 1 1 d .
H8A H -0.7602 0.2631 -0.1265 0.051 Uiso 1 1 calc R
C9 C -0.7907(3) 0.2076(3) -0.2178(4) 0.0377(13) Uani 1 1 d .
H9A H -0.8282 0.2282 -0.2409 0.045 Uiso 1 1 calc R
C10 C -0.7782(2) 0.1571(3) -0.2536(3) 0.0301(11) Uani 1 1 d .
C11 C -0.6844(2) 0.1482(2) -0.1562(3) 0.0251(10) Uani 1 1 d .
C12 C -0.6288(2) 0.1154(3) -0.1271(3) 0.0293(11) Uani 1 1 d .
C13 C -0.5619(3) -0.0134(3) -0.1942(5) 0.061(2) Uani 1 1 d .
H13A H -0.5207 -0.0309 -0.1724 0.091 Uiso 1 1 calc R
H13B H -0.5666 0.0008 -0.2464 0.091 Uiso 1 1 calc R
H13C H -0.5935 -0.0432 -0.1961 0.091 Uiso 1 1 calc R
C14 C -0.8232(3) 0.1332(3) -0.3256(4) 0.0449(16) Uani 1 1 d .
H14A H -0.8277 0.0907 -0.3202 0.067 Uiso 1 1 calc R
H14B H -0.8079 0.1410 -0.3694 0.067 Uiso 1 1 calc R
H14C H -0.8635 0.1524 -0.3343 0.067 Uiso 1 1 calc R
C15 C -0.6386(3) 0.0749(3) -0.3930(3) 0.0328(12) Uani 1 1 d .
C16 C -0.6322(3) 0.0584(3) -0.4640(4) 0.0376(13) Uani 1 1 d .
H16A H -0.6078 0.0820 -0.4865 0.045 Uiso 1 1 calc R
C17 C -0.6607(3) 0.0086(3) -0.5021(4) 0.0393(14) Uani 1 1 d .
H17A H -0.6552 -0.0027 -0.5496 0.047 Uiso 1 1 calc R
C18 C -0.6975(3) -0.0248(3) -0.4697(3) 0.0314(12) Uani 1 1 d .
C19 C -0.7304(3) -0.0765(3) -0.5036(3) 0.0362(13) Uani 1 1 d .
H19A H -0.7271 -0.0902 -0.5513 0.043 Uiso 1 1 calc R
C20 C -0.7662(3) -0.1064(3) -0.4693(3) 0.0375(13) Uani 1 1 d .
H20A H -0.7871 -0.1409 -0.4932 0.045 Uiso 1 1 calc R
C21 C -0.7735(3) -0.0872(2) -0.3971(3) 0.0285(11) Uani 1 1 d .
C22 C -0.8093(3) -0.1157(3) -0.3582(3) 0.0337(12) Uani 1 1 d .
H22A H -0.8315 -0.1505 -0.3789 0.040 Uiso 1 1 calc R
C23 C -0.8124(3) -0.0930(3) -0.2891(4) 0.0366(13) Uani 1 1 d .
H23A H -0.8359 -0.1128 -0.2617 0.044 Uiso 1 1 calc R
C24 C -0.7812(2) -0.0413(3) -0.2596(3) 0.0305(11) Uani 1 1 d .
C25 C -0.7420(2) -0.0361(2) -0.3636(3) 0.0238(10) Uani 1 1 d .
C26 C -0.7041(2) -0.0049(2) -0.3988(3) 0.0259(10) Uani 1 1 d .
C27 C -0.6047(3) 0.1269(3) -0.3491(4) 0.0502(17) Uani 1 1 d .
H27A H -0.5835 0.1154 -0.2957 0.075 Uiso 1 1 calc R
H27B H -0.6343 0.1584 -0.3497 0.075 Uiso 1 1 calc R
H27C H -0.5742 0.1409 -0.3731 0.075 Uiso 1 1 calc R
C28 C -0.7863(3) -0.0144(3) -0.1861(4) 0.0418(15) Uani 1 1 d .
H28A H -0.7448 -0.0076 -0.1504 0.063 Uiso 1 1 calc R
H28B H -0.8090 -0.0412 -0.1624 0.063 Uiso 1 1 calc R
H28C H -0.8086 0.0231 -0.1979 0.063 Uiso 1 1 calc R
NiA Ni 0.0000 -0.12902(4) -0.2500 0.0273(2) Uani 1 2 d S
N1A N 0.07720(19) -0.17376(19) -0.2163(3) 0.0253(9) Uani 1 1 d .
N2A N 0.0381(2) -0.0840(2) -0.1558(3) 0.0342(11) Uani 1 1 d .
C1A C 0.0972(3) -0.2206(2) -0.2475(3) 0.0291(11) Uani 1 1 d .
C2A C 0.1558(3) -0.2442(3) -0.2158(4) 0.0385(13) Uani 1 1 d .
H2AA H 0.1686 -0.2757 -0.2415 0.046 Uiso 1 1 calc R
C3A C 0.1965(3) -0.2228(3) -0.1474(4) 0.0386(13) Uani 1 1 d .
H3AA H 0.2363 -0.2399 -0.1255 0.046 Uiso 1 1 calc R
C4A C 0.1772(3) -0.1759(3) -0.1123(3) 0.0335(12) Uani 1 1 d .
C5A C 0.2148(3) -0.1493(3) -0.0413(4) 0.0425(15) Uani 1 1 d .
H5AA H 0.2547 -0.1648 -0.0159 0.051 Uiso 1 1 calc R
C6A C 0.1943(3) -0.1036(3) -0.0113(4) 0.0465(17) Uani 1 1 d .
H6AA H 0.2204 -0.0868 0.0350 0.056 Uiso 1 1 calc R
C7A C 0.1346(3) -0.0786(3) -0.0457(4) 0.0393(14) Uani 1 1 d .
C8A C 0.1102(4) -0.0308(3) -0.0163(5) 0.056(2) Uani 1 1 d .
H8AA H 0.1334 -0.0120 0.0302 0.067 Uiso 1 1 calc R
C9A C 0.0512(4) -0.0116(3) -0.0570(5) 0.059(2) Uani 1 1 d .
H9AA H 0.0339 0.0201 -0.0366 0.071 Uiso 1 1 calc R
C10A C 0.0161(3) -0.0366(3) -0.1261(4) 0.0454(16) Uani 1 1 d .
C11A C 0.0959(3) -0.1038(2) -0.1156(3) 0.0297(11) Uani 1 1 d .
C12A C 0.1177(2) -0.1524(2) -0.1484(3) 0.0258(10) Uani 1 1 d .
C13A C 0.0531(3) -0.2450(3) -0.3187(3) 0.0404(14) Uani 1 1 d .
H13D H 0.0119 -0.2480 -0.3123 0.061 Uiso 1 1 calc R
H13E H 0.0670 -0.2841 -0.3287 0.061 Uiso 1 1 calc R
H13F H 0.0512 -0.2190 -0.3621 0.061 Uiso 1 1 calc R
C14A C -0.0465(4) -0.0138(4) -0.1714(6) 0.067(2) Uani 1 1 d .
H14D H -0.0503 -0.0141 -0.2264 0.100 Uiso 1 1 calc R
H14E H -0.0514 0.0265 -0.1553 0.100 Uiso 1 1 calc R
H14F H -0.0786 -0.0389 -0.1622 0.100 Uiso 1 1 calc R
NiB Ni 0.0000 0.24673(4) -0.2500 0.0262(2) Uani 1 2 d S
N1B N -0.06262(19) 0.2898(2) -0.2185(2) 0.0259(9) Uani 1 1 d .
N2B N 0.0124(2) 0.20529(19) -0.1524(3) 0.0264(9) Uani 1 1 d .
C1B C -0.1028(2) 0.3315(2) -0.2552(3) 0.0303(11) Uani 1 1 d .
C2B C -0.1462(3) 0.3551(3) -0.2231(4) 0.0363(13) Uani 1 1 d .
H2BA H -0.1744 0.3840 -0.2512 0.044 Uiso 1 1 calc R
C3B C -0.1494(3) 0.3379(3) -0.1519(4) 0.0352(13) Uani 1 1 d .
H3BA H -0.1785 0.3552 -0.1305 0.042 Uiso 1 1 calc R
C4B C -0.1090(3) 0.2946(3) -0.1123(3) 0.0311(11) Uani 1 1 d .
C5B C -0.1087(3) 0.2702(3) -0.0389(3) 0.0372(13) Uani 1 1 d .
H5BA H -0.1370 0.2849 -0.0144 0.045 Uiso 1 1 calc R
C6B C -0.0692(3) 0.2272(3) -0.0046(3) 0.0385(14) Uani 1 1 d .
H6BA H -0.0700 0.2126 0.0438 0.046 Uiso 1 1 calc R
C7B C -0.0255(3) 0.2024(3) -0.0392(3) 0.0322(12) Uani 1 1 d .
C8B C 0.0169(3) 0.1590(3) -0.0063(4) 0.0422(15) Uani 1 1 d .
H8BA H 0.0194 0.1432 0.0428 0.051 Uiso 1 1 calc R
C9B C 0.0560(3) 0.1389(3) -0.0468(4) 0.0427(15) Uani 1 1 d .
H9BA H 0.0860 0.1095 -0.0244 0.051 Uiso 1 1 calc R
C10B C 0.0521(3) 0.1610(3) -0.1196(4) 0.0371(13) Uani 1 1 d .
C11B C -0.0259(2) 0.2256(2) -0.1117(3) 0.0244(10) Uani 1 1 d .
C12B C -0.0668(2) 0.2712(2) -0.1474(3) 0.0239(10) Uani 1 1 d .
C13B C -0.0979(3) 0.3511(3) -0.3310(4) 0.0464(17) Uani 1 1 d .
H13G H -0.1035 0.3173 -0.3657 0.070 Uiso 1 1 calc R
H13J H -0.0570 0.3685 -0.3238 0.070 Uiso 1 1 calc R
H13H H -0.1300 0.3805 -0.3534 0.070 Uiso 1 1 calc R
C14B C 0.0903(4) 0.1365(3) -0.1657(5) 0.0547(19) Uani 1 1 d .
H14J H 0.0632 0.1241 -0.2163 0.082 Uiso 1 1 calc R
H14G H 0.1140 0.1026 -0.1388 0.082 Uiso 1 1 calc R
H14H H 0.1190 0.1668 -0.1725 0.082 Uiso 1 1 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 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
N2 Ni1 N1 84.09(19) . .
N2 Ni1 N4 119.64(18) . .
N1 Ni1 N4 128.18(18) . .
N2 Ni1 N3 130.35(18) . .
N1 Ni1 N3 117.40(19) . .
N4 Ni1 N3 83.19(18) . .
C12 N1 C1 117.5(5) . .
C12 N1 Ni1 113.5(3) . .
C1 N1 Ni1 129.0(4) . .
C10 N2 C11 115.7(4) . .
C10 N2 Ni1 132.7(4) . .
C11 N2 Ni1 111.6(3) . .
C15 N3 C26 117.2(5) . .
C15 N3 Ni1 130.0(4) . .
C26 N3 Ni1 112.8(3) . .
C24 N4 C25 116.8(4) . .
C24 N4 Ni1 130.5(4) . .
C25 N4 Ni1 112.6(3) . .
N1 C1 C2 120.8(7) . .
N1 C1 C13 117.1(6) . .
C2 C1 C13 122.1(6) . .
C1 C2 C3 122.0(6) . .
C2 C3 C4 118.3(6) . .
C3 C4 C12 117.3(6) . .
C3 C4 C5 125.2(6) . .
C12 C4 C5 117.5(6) . .
C6 C5 C4 122.4(6) . .
C5 C6 C7 121.1(6) . .
C8 C7 C11 116.9(5) . .
C8 C7 C6 125.0(6) . .
C11 C7 C6 118.1(6) . .
C9 C8 C7 118.5(6) . .
C8 C9 C10 122.4(6) . .
N2 C10 C9 122.3(5) . .
N2 C10 C14 115.8(5) . .
C9 C10 C14 121.9(5) . .
N2 C11 C7 124.2(5) . .
N2 C11 C12 115.2(5) . .
C7 C11 C12 120.7(5) . .
N1 C12 C4 124.0(5) . .
N1 C12 C11 115.7(5) . .
C4 C12 C11 120.3(6) . .
N3 C15 C16 121.3(6) . .
N3 C15 C27 117.0(5) . .
C16 C15 C27 121.6(5) . .
C17 C16 C15 121.3(6) . .
C16 C17 C18 119.0(6) . .
C17 C18 C26 117.4(6) . .
C17 C18 C19 124.6(6) . .
C26 C18 C19 118.0(5) . .
C20 C19 C18 121.5(5) . .
C19 C20 C21 121.6(6) . .
C22 C21 C25 117.6(5) . .
C22 C21 C20 124.9(5) . .
C25 C21 C20 117.5(5) . .
C21 C22 C23 119.4(5) . .
C24 C23 C22 120.4(5) . .
N4 C24 C23 122.3(5) . .
N4 C24 C28 116.6(5) . .
C23 C24 C28 121.1(5) . .
N4 C25 C21 123.5(5) . .
N4 C25 C26 115.4(5) . .
C21 C25 C26 121.2(5) . .
N3 C26 C18 123.8(5) . .
N3 C26 C25 115.9(5) . .
C18 C26 C25 120.3(5) . .
N1A NiA N1A 117.3(3) 2_554 .
N1A NiA N2A 131.20(19) 2_554 .
N1A NiA N2A 83.4(2) . .
N1A NiA N2A 83.4(2) 2_554 2_554
N1A NiA N2A 131.20(19) . 2_554
N2A NiA N2A 117.0(3) . 2_554
C1A N1A C12A 115.9(5) . .
C1A N1A NiA 131.5(4) . .
C12A N1A NiA 112.6(4) . .
C10A N2A C11A 116.9(5) . .
C10A N2A NiA 130.1(5) . .
C11A N2A NiA 113.0(4) . .
N1A C1A C2A 122.2(5) . .
N1A C1A C13A 116.2(5) . .
C2A C1A C13A 121.6(5) . .
C1A C2A C3A 121.8(6) . .
C4A C3A C2A 117.8(6) . .
C3A C4A C12A 118.0(5) . .
C3A C4A C5A 123.6(6) . .
C12A C4A C5A 118.4(6) . .
C6A C5A C4A 120.8(6) . .
C5A C6A C7A 122.6(6) . .
C8A C7A C11A 116.6(7) . .
C8A C7A C6A 125.1(6) . .
C11A C7A C6A 118.3(6) . .
C9A C8A C7A 118.0(6) . .
C8A C9A C10A 123.2(7) . .
N2A C10A C9A 120.4(7) . .
N2A C10A C14A 116.9(6) . .
C9A C10A C14A 122.7(6) . .
N2A C11A C12A 115.6(5) . .
N2A C11A C7A 124.9(5) . .
C12A C11A C7A 119.4(6) . .
N1A C12A C4A 124.2(5) . .
N1A C12A C11A 115.4(5) . .
C4A C12A C11A 120.4(5) . .
N1B NiB N1B 119.8(3) 2_554 .
N1B NiB N2B 83.56(19) 2_554 2_554
N1B NiB N2B 126.53(17) . 2_554
N1B NiB N2B 126.53(17) 2_554 .
N1B NiB N2B 83.56(19) . .
N2B NiB N2B 122.4(3) 2_554 .
C1B N1B C12B 116.6(4) . .
C1B N1B NiB 130.7(4) . .
C12B N1B NiB 112.6(3) . .
C10B N2B C11B 116.8(5) . .
C10B N2B NiB 130.3(4) . .
C11B N2B NiB 112.9(3) . .
N1B C1B C2B 121.3(5) . .
N1B C1B C13B 116.2(5) . .
C2B C1B C13B 122.5(5) . .
C3B C2B C1B 122.2(5) . .
C2B C3B C4B 118.3(5) . .
C3B C4B C12B 117.6(5) . .
C3B C4B C5B 124.6(5) . .
C12B C4B C5B 117.7(5) . .
C6B C5B C4B 121.4(5) . .
C5B C6B C7B 122.1(5) . .
C8B C7B C11B 118.3(6) . .
C8B C7B C6B 124.7(6) . .
C11B C7B C6B 117.0(5) . .
C7B C8B C9B 118.5(6) . .
C10B C9B C8B 121.4(6) . .
N2B C10B C9B 121.6(6) . .
N2B C10B C14B 116.7(6) . .
C9B C10B C14B 121.7(6) . .
N2B C11B C12B 115.5(4) . .
N2B C11B C7B 123.4(5) . .
C12B C11B C7B 121.2(5) . .
N1B C12B C4B 123.9(5) . .
N1B C12B C11B 115.5(4) . .
C4B C12B C11B 120.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 1.955(4) .
Ni1 N1 1.949(4) .
Ni1 N4 1.961(4) .
Ni1 N3 1.965(4) .
N1 C12 1.364(8) .
N1 C1 1.366(7) .
N2 C10 1.331(7) .
N2 C11 1.416(6) .
N3 C15 1.357(7) .
N3 C26 1.371(7) .
N4 C24 1.352(7) .
N4 C25 1.388(6) .
C1 C2 1.379(9) .
C1 C13 1.482(10) .
C2 C3 1.393(11) .
C3 C4 1.394(10) .
C4 C12 1.415(7) .
C4 C5 1.439(10) .
C5 C6 1.347(11) .
C6 C7 1.433(9) .
C7 C8 1.392(9) .
C7 C11 1.415(8) .
C8 C9 1.377(9) .
C9 C10 1.393(8) .
C10 C14 1.495(8) .
C11 C12 1.421(8) .
C15 C16 1.398(8) .
C15 C27 1.501(9) .
C16 C17 1.382(9) .
C17 C18 1.388(8) .
C18 C26 1.421(7) .
C18 C19 1.427(9) .
C19 C20 1.352(9) .
C20 C21 1.445(8) .
C21 C22 1.392(8) .
C21 C25 1.404(7) .
C22 C23 1.385(9) .
C23 C24 1.391(8) .
C24 C28 1.510(8) .
C25 C26 1.412(7) .
NiA N1A 1.955(4) 2_554
NiA N1A 1.955(4) .
NiA N2A 1.958(5) .
NiA N2A 1.958(5) 2_554
N1A C1A 1.350(7) .
N1A C12A 1.384(7) .
N2A C10A 1.368(7) .
N2A C11A 1.368(8) .
C1A C2A 1.386(8) .
C1A C13A 1.482(8) .
C2A C3A 1.393(9) .
C3A C4A 1.383(9) .
C4A C12A 1.413(8) .
C4A C5A 1.446(8) .
C5A C6A 1.324(10) .
C6A C7A 1.425(10) .
C7A C8A 1.400(9) .
C7A C11A 1.428(8) .
C8A C9A 1.388(12) .
C9A C10A 1.389(11) .
C10A C14A 1.499(11) .
C11A C12A 1.417(8) .
NiB N1B 1.953(4) 2_554
NiB N1B 1.953(4) .
NiB N2B 1.957(4) 2_554
NiB N2B 1.957(4) .
N1B C1B 1.342(7) .
N1B C12B 1.395(7) .
N2B C10B 1.362(7) .
N2B C11B 1.386(7) .
C1B C2B 1.400(8) .
C1B C13B 1.490(8) .
C2B C3B 1.380(8) .
C3B C4B 1.387(8) .
C4B C12B 1.411(7) .
C4B C5B 1.448(8) .
C5B C6B 1.345(9) .
C6B C7B 1.442(9) .
C7B C8B 1.380(9) .
C7B C11B 1.422(7) .
C8B C9B 1.397(10) .
C9B C10B 1.397(9) .
C10B C14B 1.489(9) .
C11B C12B 1.409(7) .
