#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:20:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179625 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/89/4508994.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4508994
loop_
_publ_author_name
'Xu, Guan-Cheng'
'Ding, Yu-Jie'
'Okamura, Taka-aki'
'Huang, Yong-Qing'
'Bai, Zheng-Shuai'
'Hua, Qing'
'Liu, Guang-Xiang'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Coordination Polymers with Varied Metal Centers and Flexible Tripodal
 Ligand 1,3,5-Tris(imidazol-1-ylmethyl)benzene: Synthesis, Structure, and
 Reversible Anion Exchange Property
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              395
_journal_paper_doi               10.1021/cg800600g
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C20 H30 N6 O8 Ni S '
_chemical_formula_sum            'C20 H30 N6 Ni O8 S'
_chemical_formula_weight         573.27
_chemical_name_systematic
; 
[Ni(XG4)(H2O)2(OSO3)]-EtOH-H2O
;
_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
_audit_creation_date             'Tue Apr 24 22:04:19 2007'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.965(14)
_cell_angle_beta                 78.925(13)
_cell_angle_gamma                70.326(13)
_cell_formula_units_Z            2
_cell_length_a                   8.6910(18)
_cell_length_b                   11.908(3)
_cell_length_c                   12.660(3)
_cell_measurement_reflns_used    9344
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1209.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11487
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            aqua-blue
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0290
_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)+(0.0301P)²+0.7400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                4952
_reflns_number_total             5507
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg800600gsup1.cif
_cod_data_source_block           7
_cod_original_cell_volume        1209.3(5)
_cod_database_code               4508994
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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 0.23814(2) 0.264794(18) 0.298429(16) 0.01505(7) Uani 1 1 d .
S1 S -0.15351(4) 0.30173(3) 0.27824(3) 0.01564(9) Uani 1 1 d .
O1 O 0.08521(17) 0.41094(12) 0.40210(11) 0.0251(3) Uani 1 1 d .
H19 H -0.015(3) 0.426(2) 0.3931(18) 0.030 Uiso 1 1 d .
H20 H 0.104(3) 0.469(2) 0.4026(19) 0.030 Uiso 1 1 d .
O2 O 0.43106(16) 0.29552(13) 0.35695(11) 0.0259(3) Uani 1 1 d .
H21 H 0.411(3) 0.361(2) 0.386(2) 0.031 Uiso 1 1 d .
H23 H 0.296(3) 0.568(2) 0.479(2) 0.031 Uiso 1 1 d .
O3 O 0.3205(2) 0.54035(15) 0.41723(13) 0.0396(4) Uani 1 1 d .
H22 H 0.532(4) 0.266(2) 0.339(2) 0.047 Uiso 1 1 d .
H24 H 0.385(3) 0.565(2) 0.386(2) 0.047 Uiso 1 1 d .
O4 O 0.56443(18) 0.60434(14) 0.27347(14) 0.0374(3) Uani 1 1 d .
H25 H 0.629(3) 0.542(2) 0.253(2) 0.045 Uiso 1 1 d .
O11 O 0.02955(13) 0.24087(11) 0.24835(10) 0.0200(2) Uani 1 1 d .
O12 O -0.19262(15) 0.38214(13) 0.37459(11) 0.0307(3) Uani 1 1 d .
O13 O -0.21539(17) 0.37330(14) 0.19085(11) 0.0362(3) Uani 1 1 d .
O14 O -0.23394(16) 0.21191(12) 0.30237(14) 0.0391(4) Uani 1 1 d .
N11 N 0.29179(16) 0.52351(12) 0.07561(11) 0.0169(3) Uani 1 1 d .
N12 N 0.25431(17) 0.37689(12) 0.17297(11) 0.0190(3) Uani 1 1 d .
N31 N -0.08747(16) 0.92002(12) 0.43731(11) 0.0171(3) Uani 1 1 d .
N32 N -0.20621(17) 0.84135(13) 0.57362(11) 0.0189(3) Uani 1 1 d .
N51 N -0.37523(16) 0.99955(12) 0.09279(11) 0.0172(3) Uani 1 1 d .
N52 N -0.59775(16) 1.11844(12) 0.20199(11) 0.0174(3) Uani 1 1 d .
C1 C 0.18752(19) 0.74197(14) 0.09516(13) 0.0165(3) Uani 1 1 d .
C2 C 0.18056(19) 0.78693(15) 0.19732(13) 0.0175(3) Uani 1 1 d .
H1 H 0.2672 0.7495 0.2353 0.021 Uiso 1 1 calc R
C3 C 0.04708(19) 0.88661(14) 0.24402(13) 0.0164(3) Uani 1 1 d .
C4 C -0.07905(19) 0.94089(14) 0.18772(13) 0.0171(3) Uani 1 1 d .
H2 H -0.1692 1.0098 0.2188 0.021 Uiso 1 1 calc R
C5 C -0.07448(19) 0.89534(14) 0.08644(13) 0.0166(3) Uani 1 1 d .
C6 C 0.05988(19) 0.79595(14) 0.04010(13) 0.0171(3) Uani 1 1 d .
H3 H 0.0643 0.7649 -0.0295 0.020 Uiso 1 1 calc R
C11 C 0.3305(2) 0.63200(14) 0.04662(14) 0.0192(3) Uani 1 1 d .
H4 H 0.3535 0.6358 -0.0328 0.023 Uiso 1 1 calc R
H5 H 0.4319 0.6295 0.0728 0.023 Uiso 1 1 calc R
C12 C 0.3166(2) 0.46426(15) 0.16527(13) 0.0190(3) Uani 1 1 d .
H6 H 0.3721 0.4828 0.2167 0.023 Uiso 1 1 calc R
C13 C 0.1861(2) 0.38128(16) 0.08286(15) 0.0246(4) Uani 1 1 d .
H7 H 0.1318 0.3288 0.0658 0.029 Uiso 1 1 calc R
C14 C 0.2080(2) 0.47161(16) 0.02217(14) 0.0236(4) Uani 1 1 d .
H8 H 0.1725 0.4943 -0.0439 0.028 Uiso 1 1 calc R
C31 C 0.0414(2) 0.93851(16) 0.35299(13) 0.0196(3) Uani 1 1 d .
H9 H 0.1513 0.9015 0.3734 0.024 Uiso 1 1 calc R
H10 H 0.0206 1.0253 0.3481 0.024 Uiso 1 1 calc R
C32 C -0.0660(2) 0.83041(15) 0.50521(13) 0.0183(3) Uani 1 1 d .
H11 H 0.0366 0.7675 0.5041 0.022 Uiso 1 1 calc R
C33 C -0.3227(2) 0.94289(16) 0.54722(14) 0.0225(4) Uani 1 1 d .
H12 H -0.4364 0.9735 0.5826 0.027 Uiso 1 1 calc R
C34 C -0.2516(2) 0.99274(16) 0.46342(14) 0.0220(3) Uani 1 1 d .
H13 H -0.3042 1.0634 0.4296 0.026 Uiso 1 1 calc R
C51 C -0.20930(19) 0.95576(15) 0.02386(13) 0.0191(3) Uani 1 1 d .
H14 H -0.1849 1.0236 -0.0130 0.023 Uiso 1 1 calc R
H15 H -0.2083 0.8984 -0.0321 0.023 Uiso 1 1 calc R
C52 C -0.45291(19) 1.11000(15) 0.14008(14) 0.0187(3) Uani 1 1 d .
H16 H -0.4092 1.1735 0.1302 0.022 Uiso 1 1 calc R
C53 C -0.6116(2) 1.00747(16) 0.19382(14) 0.0218(3) Uani 1 1 d .
H17 H -0.7034 0.9859 0.2296 0.026 Uiso 1 1 calc R
C54 C -0.4753(2) 0.93339(16) 0.12729(15) 0.0220(3) Uani 1 1 d .
H18 H -0.4535 0.8519 0.1084 0.026 Uiso 1 1 calc R
C101 C 0.6370(4) 0.6704(2) 0.3288(2) 0.0555(7) Uani 1 1 d .
H26 H 0.6494 0.6368 0.4000 0.067 Uiso 1 1 calc R
H27 H 0.5607 0.7542 0.3413 0.067 Uiso 1 1 calc R
C102 C 0.8032(4) 0.6689(3) 0.2685(3) 0.0767(10) Uani 1 1 d .
H28 H 0.8470 0.7155 0.3100 0.092 Uiso 1 1 calc R
H29 H 0.7914 0.7038 0.1985 0.092 Uiso 1 1 calc R
H30 H 0.8802 0.5863 0.2573 0.092 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
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N12 Ni1 N32 176.43(5) . 2_566
N12 Ni1 N52 91.01(6) . 1_645
N32 Ni1 N52 91.73(6) 2_566 1_645
N12 Ni1 O1 90.54(6) . .
N32 Ni1 O1 86.88(6) 2_566 .
N52 Ni1 O1 176.03(5) 1_645 .
N12 Ni1 O2 92.19(6) . .
N32 Ni1 O2 89.99(6) 2_566 .
N52 Ni1 O2 92.38(6) 1_645 .
O1 Ni1 O2 83.91(6) . .
N12 Ni1 O11 89.06(5) . .
N32 Ni1 O11 88.58(5) 2_566 .
N52 Ni1 O11 91.43(5) 1_645 .
O1 Ni1 O11 92.25(5) . .
O2 Ni1 O11 175.97(5) . .
O13 S1 O14 110.25(10) . .
O13 S1 O12 108.29(9) . .
O14 S1 O12 109.44(9) . .
O13 S1 O11 110.49(8) . .
O14 S1 O11 109.04(8) . .
O12 S1 O11 109.32(7) . .
Ni1 O1 H19 107.5(15) . .
Ni1 O1 H20 121.5(18) . .
H19 O1 H20 110(2) . .
Ni1 O2 H21 117.4(16) . .
Ni1 O2 H22 131.5(19) . .
H21 O2 H22 107(2) . .
H23 O3 H24 108(3) . .
C101 O4 H25 111(2) . .
S1 O11 Ni1 133.93(7) . .
C12 N11 C14 107.50(14) . .
C12 N11 C11 125.94(14) . .
C14 N11 C11 126.23(14) . .
C12 N12 C13 105.42(14) . .
C12 N12 Ni1 128.81(12) . .
C13 N12 Ni1 125.54(12) . .
C32 N31 C34 107.51(14) . .
C32 N31 C31 126.20(14) . .
C34 N31 C31 126.28(15) . .
C32 N32 C33 105.65(14) . .
C32 N32 Ni1 126.89(12) . 2_566
C33 N32 Ni1 127.29(11) . 2_566
C52 N51 C54 107.29(14) . .
C52 N51 C51 126.45(14) . .
C54 N51 C51 126.11(14) . .
C52 N52 C53 105.38(14) . .
C52 N52 Ni1 127.22(12) . 1_465
C53 N52 Ni1 127.29(11) . 1_465
C6 C1 C2 119.86(14) . .
C6 C1 C11 120.38(15) . .
C2 C1 C11 119.72(15) . .
C1 C2 C3 120.23(15) . .
C1 C2 H1 119.9 . .
C3 C2 H1 119.9 . .
C4 C3 C2 119.48(15) . .
C4 C3 C31 119.87(14) . .
C2 C3 C31 120.62(15) . .
C5 C4 C3 120.65(15) . .
C5 C4 H2 119.7 . .
C3 C4 H2 119.7 . .
C4 C5 C6 119.49(15) . .
C4 C5 C51 120.81(14) . .
C6 C5 C51 119.64(15) . .
C1 C6 C5 120.28(15) . .
C1 C6 H3 119.9 . .
C5 C6 H3 119.9 . .
N11 C11 C1 110.90(13) . .
N11 C11 H4 109.5 . .
C1 C11 H4 109.5 . .
N11 C11 H5 109.5 . .
C1 C11 H5 109.5 . .
H4 C11 H5 108.0 . .
N12 C12 N11 111.37(15) . .
N12 C12 H6 124.3 . .
N11 C12 H6 124.3 . .
C14 C13 N12 109.81(16) . .
C14 C13 H7 125.1 . .
N12 C13 H7 125.1 . .
C13 C14 N11 105.90(16) . .
C13 C14 H8 127.1 . .
N11 C14 H8 127.1 . .
N31 C31 C3 113.03(13) . .
N31 C31 H9 109.0 . .
C3 C31 H9 109.0 . .
N31 C31 H10 109.0 . .
C3 C31 H10 109.0 . .
H9 C31 H10 107.8 . .
N32 C32 N31 111.10(15) . .
N32 C32 H11 124.5 . .
N31 C32 H11 124.5 . .
C34 C33 N32 109.96(15) . .
C34 C33 H12 125.0 . .
N32 C33 H12 125.0 . .
C33 C34 N31 105.79(15) . .
C33 C34 H13 127.1 . .
N31 C34 H13 127.1 . .
N51 C51 C5 112.47(14) . .
N51 C51 H14 109.1 . .
C5 C51 H14 109.1 . .
N51 C51 H15 109.1 . .
C5 C51 H15 109.1 . .
H14 C51 H15 107.8 . .
N52 C52 N51 111.19(15) . .
N52 C52 H16 124.4 . .
N51 C52 H16 124.4 . .
C54 C53 N52 110.01(15) . .
C54 C53 H17 125.0 . .
N52 C53 H17 125.0 . .
C53 C54 N51 106.13(15) . .
C53 C54 H18 126.9 . .
N51 C54 H18 126.9 . .
O4 C101 C102 113.0(3) . .
O4 C101 H26 109.0 . .
C102 C101 H26 109.0 . .
O4 C101 H27 109.0 . .
C102 C101 H27 109.0 . .
H26 C101 H27 107.8 . .
C101 C102 H28 109.5 . .
C101 C102 H29 109.5 . .
H28 C102 H29 109.5 . .
C101 C102 H30 109.5 . .
H28 C102 H30 109.5 . .
H29 C102 H30 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N12 2.0709(15) .
Ni1 N32 2.0709(15) 2_566
Ni1 N52 2.0728(14) 1_645
Ni1 O1 2.0911(14) .
Ni1 O2 2.0962(13) .
Ni1 O11 2.1368(12) .
S1 O13 1.4580(14) .
S1 O14 1.4615(14) .
S1 O12 1.4778(13) .
S1 O11 1.4838(12) .
O1 H19 0.86(2) .
O1 H20 0.76(2) .
O2 H21 0.82(2) .
O2 H22 0.81(3) .
O3 H23 0.81(3) .
O3 H24 0.76(3) .
O4 C101 1.425(3) .
O4 H25 0.77(3) .
N11 C12 1.340(2) .
N11 C14 1.370(2) .
N11 C11 1.465(2) .
N12 C12 1.319(2) .
N12 C13 1.376(2) .
N31 C32 1.344(2) .
N31 C34 1.375(2) .
N31 C31 1.463(2) .
N32 C32 1.321(2) .
N32 C33 1.375(2) .
N32 Ni1 2.0708(15) 2_566
N51 C52 1.349(2) .
N51 C54 1.368(2) .
N51 C51 1.463(2) .
N52 C52 1.322(2) .
N52 C53 1.374(2) .
N52 Ni1 2.0728(14) 1_465
C1 C6 1.389(2) .
C1 C2 1.392(2) .
C1 C11 1.509(2) .
C2 C3 1.392(2) .
C2 H1 0.9500 .
C3 C4 1.391(2) .
C3 C31 1.507(2) .
C4 C5 1.390(2) .
C4 H2 0.9500 .
C5 C6 1.393(2) .
C5 C51 1.512(2) .
C6 H3 0.9500 .
C11 H4 0.9900 .
C11 H5 0.9900 .
C12 H6 0.9500 .
C13 C14 1.355(3) .
C13 H7 0.9500 .
C14 H8 0.9500 .
C31 H9 0.9900 .
C31 H10 0.9900 .
C32 H11 0.9500 .
C33 C34 1.354(3) .
C33 H12 0.9500 .
C34 H13 0.9500 .
C51 H14 0.9900 .
C51 H15 0.9900 .
C52 H16 0.9500 .
C53 C54 1.353(2) .
C53 H17 0.9500 .
C54 H18 0.9500 .
C101 C102 1.492(4) .
C101 H26 0.9900 .
C101 H27 0.9900 .
C102 H28 0.9800 .
C102 H29 0.9800 .
C102 H30 0.9800 .
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
O13 S1 O11 Ni1 108.17(12) .
O14 S1 O11 Ni1 -130.51(12) .
O12 S1 O11 Ni1 -10.90(13) .
N12 Ni1 O11 S1 -92.30(11) .
N32 Ni1 O11 S1 85.02(11) 2_566
N52 Ni1 O11 S1 176.71(11) 1_645
O1 Ni1 O11 S1 -1.80(11) .
N52 Ni1 N12 C12 -114.49(14) 1_645
O1 Ni1 N12 C12 61.86(15) .
O2 Ni1 N12 C12 -22.07(15) .
O11 Ni1 N12 C12 154.10(14) .
N52 Ni1 N12 C13 71.93(14) 1_645
O1 Ni1 N12 C13 -111.72(14) .
O2 Ni1 N12 C13 164.35(14) .
O11 Ni1 N12 C13 -19.48(14) .
C6 C1 C2 C3 -0.7(2) .
C11 C1 C2 C3 -178.42(14) .
C1 C2 C3 C4 -0.1(2) .
C1 C2 C3 C31 -177.89(14) .
C2 C3 C4 C5 1.2(2) .
C31 C3 C4 C5 179.01(15) .
C3 C4 C5 C6 -1.5(2) .
C3 C4 C5 C51 -178.57(15) .
C2 C1 C6 C5 0.4(2) .
C11 C1 C6 C5 178.09(15) .
C4 C5 C6 C1 0.7(2) .
C51 C5 C6 C1 177.82(15) .
C12 N11 C11 C1 -86.53(19) .
C14 N11 C11 C1 86.1(2) .
C6 C1 C11 N11 -88.21(18) .
C2 C1 C11 N11 89.49(18) .
C13 N12 C12 N11 0.00(18) .
Ni1 N12 C12 N11 -174.59(10) .
C14 N11 C12 N12 0.16(19) .
C11 N11 C12 N12 173.91(14) .
C12 N12 C13 C14 -0.2(2) .
Ni1 N12 C13 C14 174.66(12) .
N12 C13 C14 N11 0.2(2) .
C12 N11 C14 C13 -0.24(19) .
C11 N11 C14 C13 -173.97(15) .
C32 N31 C31 C3 94.96(19) .
C34 N31 C31 C3 -86.8(2) .
C4 C3 C31 N31 72.0(2) .
C2 C3 C31 N31 -110.19(17) .
C33 N32 C32 N31 0.33(18) .
Ni1 N32 C32 N31 -175.16(10) 2_566
C34 N31 C32 N32 -0.22(19) .
C31 N31 C32 N32 178.27(14) .
C32 N32 C33 C34 -0.3(2) .
Ni1 N32 C33 C34 175.14(12) 2_566
N32 C33 C34 N31 0.2(2) .
C32 N31 C34 C33 0.02(19) .
C31 N31 C34 C33 -178.47(15) .
C52 N51 C51 C5 92.8(2) .
C54 N51 C51 C5 -82.2(2) .
C4 C5 C51 N51 -39.5(2) .
C6 C5 C51 N51 143.45(15) .
C53 N52 C52 N51 0.36(19) .
Ni1 N52 C52 N51 176.85(10) 1_465
C54 N51 C52 N52 -0.62(19) .
C51 N51 C52 N52 -176.45(14) .
C52 N52 C53 C54 0.04(19) .
Ni1 N52 C53 C54 -176.45(12) 1_465
N52 C53 C54 N51 -0.4(2) .
C52 N51 C54 C53 0.61(19) .
C51 N51 C54 C53 176.46(15) .
