#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:09:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179829 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/25/7012585.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_7012585
loop_
_publ_author_name
'Tsao, Ting-Bin'
'Lee, Gene-Hsiang'
'Yeh, Chen-Yu'
'Peng, Shie-Ming'
_publ_section_title
;
 Supramolecular assembly of linear trinickel complexes incorporating
 metalloporphyrins: a novel one-dimensional polymer and oligomer
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1465
_journal_paper_doi               10.1039/b212236g
_journal_year                    2003
_chemical_formula_sum            'C52 H40 N14 Ni3 O4'
_chemical_formula_weight         1101.11
_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                 103.0389(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5862(1)
_cell_length_b                   16.1383(1)
_cell_length_c                   18.2700(1)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.50
_cell_volume                     4764.30(5)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33878
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.319
_refine_ls_extinction_coef       0.0123(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         10901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0697P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                8040
_reflns_number_total             10901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212236g.txt
_cod_data_source_block           ic8997
_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 

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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012585
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 0.30415(2) 0.30759(2) 0.168238(18) 0.01946(11) Uani 1 1 d . . .
Ni2 Ni 0.43984(2) 0.26783(2) 0.152742(17) 0.01716(11) Uani 1 1 d . . .
Ni3 Ni 0.57672(2) 0.22568(2) 0.140235(18) 0.01987(11) Uani 1 1 d . . .
O1 O 0.18634(12) 0.34073(12) 0.16471(11) 0.0286(4) Uani 1 1 d . . .
O2 O 0.16440(13) 0.35939(15) 0.27970(12) 0.0394(5) Uani 1 1 d . . .
O3 O 0.68364(12) 0.19029(12) 0.11434(11) 0.0288(5) Uani 1 1 d . . .
O4 O 0.79110(13) 0.20215(14) 0.21240(12) 0.0371(5) Uani 1 1 d . . .
N1 N 0.32121(13) 0.40108(13) 0.09316(11) 0.0196(5) Uani 1 1 d . . .
N2 N 0.46207(13) 0.37731(13) 0.12627(12) 0.0198(5) Uani 1 1 d . . .
N3 N 0.60279(13) 0.35066(14) 0.16217(12) 0.0212(5) Uani 1 1 d . . .
N4 N 0.31939(14) 0.20695(14) 0.24136(12) 0.0224(5) Uani 1 1 d . . .
N5 N 0.41869(13) 0.15889(13) 0.18000(12) 0.0197(5) Uani 1 1 d . . .
N6 N 0.52342(14) 0.10788(14) 0.12690(12) 0.0235(5) Uani 1 1 d . . .
N7 N 0.26578(14) 0.22605(14) 0.07874(12) 0.0216(5) Uani 1 1 d . . .
N8 N 0.39409(13) 0.24105(14) 0.05065(12) 0.0195(5) Uani 1 1 d . . .
N9 N 0.52427(14) 0.25129(14) 0.02516(12) 0.0209(5) Uani 1 1 d . . .
N10 N 0.37073(14) 0.38048(14) 0.25281(12) 0.0220(5) Uani 1 1 d . . .
N11 N 0.48277(13) 0.29399(13) 0.25470(12) 0.0198(5) Uani 1 1 d . . .
N12 N 0.59426(14) 0.20756(14) 0.25529(12) 0.0222(5) Uani 1 1 d . . .
N13 N -0.11706(19) 0.3880(2) 0.1124(2) 0.0630(10) Uani 1 1 d . . .
N14 N 0.9293(3) 0.1583(3) 0.0002(3) 0.0794(12) Uani 1 1 d . . .
C1 C 0.25536(17) 0.44089(17) 0.05144(14) 0.0232(6) Uani 1 1 d . . .
H1A H 0.2017 0.4227 0.0543 0.028 Uiso 1 1 calc R . .
C2 C 0.26144(18) 0.50637(18) 0.00496(15) 0.0272(6) Uani 1 1 d . . .
H2A H 0.2133 0.5327 -0.0237 0.033 Uiso 1 1 calc R . .
C3 C 0.33987(18) 0.53290(17) 0.00102(15) 0.0278(6) Uani 1 1 d . . .
H3A H 0.3463 0.5781 -0.0306 0.033 Uiso 1 1 calc R . .
C4 C 0.40834(18) 0.49350(18) 0.04308(15) 0.0261(6) Uani 1 1 d . . .
H4A H 0.4623 0.5120 0.0415 0.031 Uiso 1 1 calc R . .
C5 C 0.39816(16) 0.42578(16) 0.08845(14) 0.0204(6) Uani 1 1 d . . .
C6 C 0.54129(16) 0.40768(17) 0.15268(14) 0.0217(6) Uani 1 1 d . . .
C7 C 0.55906(18) 0.49091(18) 0.17492(16) 0.0277(6) Uani 1 1 d . . .
H7A H 0.5157 0.5305 0.1687 0.033 Uiso 1 1 calc R . .
C8 C 0.63901(18) 0.51431(19) 0.20538(18) 0.0338(7) Uani 1 1 d . . .
H8A H 0.6516 0.5703 0.2196 0.041 Uiso 1 1 calc R . .
C9 C 0.70172(19) 0.4549(2) 0.21527(19) 0.0366(7) Uani 1 1 d . . .
H9A H 0.7576 0.4696 0.2362 0.044 Uiso 1 1 calc R . .
C10 C 0.68097(17) 0.37508(18) 0.19425(16) 0.0287(6) Uani 1 1 d . . .
H10A H 0.7236 0.3345 0.2026 0.034 Uiso 1 1 calc R . .
C11 C 0.27967(19) 0.20181(19) 0.29797(16) 0.0295(7) Uani 1 1 d . . .
H11A H 0.2424 0.2450 0.3031 0.035 Uiso 1 1 calc R . .
C12 C 0.2901(2) 0.1378(2) 0.34852(17) 0.0356(7) Uani 1 1 d . . .
H12A H 0.2599 0.1359 0.3869 0.043 Uiso 1 1 calc R . .
C13 C 0.34621(19) 0.07573(19) 0.34198(16) 0.0332(7) Uani 1 1 d . . .
H13A H 0.3546 0.0303 0.3760 0.040 Uiso 1 1 calc R . .
C14 C 0.38935(18) 0.08031(18) 0.28622(16) 0.0285(6) Uani 1 1 d . . .
H14A H 0.4286 0.0388 0.2820 0.034 Uiso 1 1 calc R . .
C15 C 0.37498(16) 0.14677(16) 0.23544(14) 0.0214(6) Uani 1 1 d . . .
C16 C 0.45206(17) 0.09284(17) 0.14920(14) 0.0221(6) Uani 1 1 d . . .
C17 C 0.41273(18) 0.01556(17) 0.13624(16) 0.0278(6) Uani 1 1 d . . .
H17A H 0.3610 0.0067 0.1490 0.033 Uiso 1 1 calc R . .
C18 C 0.4494(2) -0.04678(19) 0.10513(17) 0.0350(7) Uani 1 1 d . . .
H18A H 0.4237 -0.0996 0.0968 0.042 Uiso 1 1 calc R . .
C19 C 0.5244(2) -0.0326(2) 0.08577(19) 0.0390(8) Uani 1 1 d . . .
H19A H 0.5518 -0.0759 0.0659 0.047 Uiso 1 1 calc R . .
C20 C 0.55789(19) 0.04508(18) 0.09598(17) 0.0311(7) Uani 1 1 d . . .
H20A H 0.6079 0.0553 0.0805 0.037 Uiso 1 1 calc R . .
C21 C 0.33805(18) 0.45019(18) 0.27443(16) 0.0300(7) Uani 1 1 d . . .
H21A H 0.2830 0.4645 0.2500 0.036 Uiso 1 1 calc R . .
C22 C 0.3798(2) 0.5014(2) 0.32960(19) 0.0431(8) Uani 1 1 d . . .
H22A H 0.3541 0.5493 0.3443 0.052 Uiso 1 1 calc R . .
C23 C 0.4617(2) 0.4812(2) 0.36392(19) 0.0449(9) Uani 1 1 d . . .
H23A H 0.4925 0.5153 0.4027 0.054 Uiso 1 1 calc R . .
C24 C 0.49702(19) 0.41205(19) 0.34124(16) 0.0326(7) Uani 1 1 d . . .
H24A H 0.5529 0.3985 0.3635 0.039 Uiso 1 1 calc R . .
C25 C 0.45065(16) 0.36135(17) 0.28530(14) 0.0214(6) Uani 1 1 d . . .
C26 C 0.54588(16) 0.24659(17) 0.29582(14) 0.0221(6) Uani 1 1 d . . .
C27 C 0.55768(19) 0.23323(18) 0.37347(16) 0.0298(7) Uani 1 1 d . . .
H27A H 0.5233 0.2601 0.4013 0.036 Uiso 1 1 calc R . .
C28 C 0.6195(2) 0.1808(2) 0.40858(17) 0.0368(7) Uani 1 1 d . . .
H28A H 0.6294 0.1726 0.4613 0.044 Uiso 1 1 calc R . .
C29 C 0.6679(2) 0.1397(2) 0.36702(17) 0.0368(8) Uani 1 1 d . . .
H29A H 0.7104 0.1026 0.3905 0.044 Uiso 1 1 calc R . .
C30 C 0.65251(18) 0.15417(18) 0.29124(16) 0.0285(6) Uani 1 1 d . . .
H30A H 0.6845 0.1251 0.2625 0.034 Uiso 1 1 calc R . .
C31 C 0.19196(17) 0.18742(18) 0.06926(15) 0.0261(6) Uani 1 1 d . . .
H31A H 0.1575 0.2009 0.1026 0.031 Uiso 1 1 calc R . .
C32 C 0.16396(18) 0.12981(19) 0.01433(16) 0.0309(7) Uani 1 1 d . . .
H32A H 0.1113 0.1044 0.0093 0.037 Uiso 1 1 calc R . .
C33 C 0.21498(18) 0.1097(2) -0.03391(16) 0.0323(7) Uani 1 1 d . . .
H33A H 0.1976 0.0701 -0.0727 0.039 Uiso 1 1 calc R . .
C34 C 0.29060(18) 0.14767(18) -0.02517(16) 0.0285(6) Uani 1 1 d . . .
H34A H 0.3256 0.1346 -0.0582 0.034 Uiso 1 1 calc R . .
C35 C 0.31631(16) 0.20612(17) 0.03300(15) 0.0211(6) Uani 1 1 d . . .
C36 C 0.44103(17) 0.25240(16) -0.00138(15) 0.0207(6) Uani 1 1 d . . .
C37 C 0.40690(18) 0.26967(18) -0.07807(15) 0.0265(6) Uani 1 1 d . . .
H37A H 0.3486 0.2727 -0.0961 0.032 Uiso 1 1 calc R . .
C38 C 0.45864(19) 0.28200(18) -0.12644(16) 0.0297(7) Uani 1 1 d . . .
H38A H 0.4362 0.2917 -0.1783 0.036 Uiso 1 1 calc R . .
C39 C 0.5436(2) 0.28016(18) -0.09880(17) 0.0306(7) Uani 1 1 d . . .
H39A H 0.5804 0.2884 -0.1312 0.037 Uiso 1 1 calc R . .
C40 C 0.57329(19) 0.26601(17) -0.02314(16) 0.0260(6) Uani 1 1 d . . .
H40A H 0.6315 0.2667 -0.0039 0.031 Uiso 1 1 calc R . .
C41 C 0.14269(18) 0.35421(18) 0.21034(17) 0.0292(7) Uani 1 1 d . . .
C42 C -0.0605(2) 0.3872(3) 0.0703(2) 0.0650(12) Uani 1 1 d . . .
H42A H -0.0793 0.3952 0.0177 0.078 Uiso 1 1 calc R . .
C43 C 0.0227(2) 0.3756(2) 0.09838(19) 0.0463(9) Uani 1 1 d . . .
H43A H 0.0599 0.3747 0.0658 0.056 Uiso 1 1 calc R . .
C44 C 0.05116(18) 0.36541(18) 0.17473(17) 0.0315(7) Uani 1 1 d . . .
C45 C -0.00615(19) 0.3660(2) 0.2190(2) 0.0370(7) Uani 1 1 d . . .
H45A H 0.0107 0.3585 0.2718 0.044 Uiso 1 1 calc R . .
C46 C -0.0886(2) 0.3778(2) 0.1849(2) 0.0492(9) Uani 1 1 d . . .
H46A H -0.1274 0.3786 0.2160 0.059 Uiso 1 1 calc R . .
C47 C 0.75961(19) 0.18961(18) 0.14558(17) 0.0296(7) Uani 1 1 d . . .
C48 C 0.8474(3) 0.1503(3) -0.0268(3) 0.0754(14) Uani 1 1 d . . .
H48A H 0.8280 0.1393 -0.0789 0.090 Uiso 1 1 calc R . .
C49 C 0.7894(2) 0.1572(3) 0.0174(2) 0.0541(10) Uani 1 1 d . . .
H49A H 0.7320 0.1506 -0.0039 0.065 Uiso 1 1 calc R . .
C50 C 0.81763(19) 0.1739(2) 0.09296(19) 0.0354(7) Uani 1 1 d . . .
C51 C 0.9019(2) 0.1804(2) 0.1203(2) 0.0507(10) Uani 1 1 d . . .
H51A H 0.9238 0.1902 0.1723 0.061 Uiso 1 1 calc R . .
C52 C 0.9539(3) 0.1726(3) 0.0722(3) 0.0731(15) Uani 1 1 d . . .
H52A H 1.0116 0.1780 0.0925 0.088 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'
O O 0.0106 0.0060 '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
O1 Ni1 N10 103.01(8) . . ?
O1 Ni1 N4 101.79(8) . . ?
N10 Ni1 N4 89.84(9) . . ?
O1 Ni1 N7 91.16(8) . . ?
N10 Ni1 N7 165.72(9) . . ?
N4 Ni1 N7 88.98(9) . . ?
O1 Ni1 N1 93.50(8) . . ?
N10 Ni1 N1 87.20(8) . . ?
N4 Ni1 N1 164.70(8) . . ?
N7 Ni1 N1 90.20(8) . . ?
O1 Ni1 Ni2 171.66(6) . . ?
N10 Ni1 Ni2 83.31(6) . . ?
N4 Ni1 Ni2 83.49(6) . . ?
N7 Ni1 Ni2 82.42(6) . . ?
N1 Ni1 Ni2 81.26(6) . . ?
N5 Ni2 N11 89.95(9) . . ?
N5 Ni2 N2 179.38(10) . . ?
N11 Ni2 N2 89.51(9) . . ?
N5 Ni2 N8 89.44(9) . . ?
N11 Ni2 N8 178.61(9) . . ?
N2 Ni2 N8 91.10(9) . . ?
N5 Ni2 Ni1 89.02(7) . . ?
N11 Ni2 Ni1 88.79(7) . . ?
N2 Ni2 Ni1 91.28(6) . . ?
N8 Ni2 Ni1 89.95(7) . . ?
N5 Ni2 Ni3 89.85(7) . . ?
N11 Ni2 Ni3 90.17(7) . . ?
N2 Ni2 Ni3 89.84(6) . . ?
N8 Ni2 Ni3 91.08(7) . . ?
Ni1 Ni2 Ni3 178.466(19) . . ?
O3 Ni3 N12 105.52(8) . . ?
O3 Ni3 N3 99.43(8) . . ?
N12 Ni3 N3 88.05(9) . . ?
O3 Ni3 N6 94.95(8) . . ?
N12 Ni3 N6 87.06(9) . . ?
N3 Ni3 N6 165.57(9) . . ?
O3 Ni3 N9 90.48(8) . . ?
N12 Ni3 N9 163.88(9) . . ?
N3 Ni3 N9 91.31(8) . . ?
N6 Ni3 N9 89.63(9) . . ?
O3 Ni3 Ni2 172.04(6) . . ?
N12 Ni3 Ni2 82.22(6) . . ?
N3 Ni3 Ni2 82.45(6) . . ?
N6 Ni3 Ni2 83.44(6) . . ?
N9 Ni3 Ni2 81.72(6) . . ?
C41 O1 Ni1 137.28(19) . . ?
C47 O3 Ni3 137.5(2) . . ?
C1 N1 C5 118.6(2) . . ?
C1 N1 Ni1 120.07(18) . . ?
C5 N1 Ni1 121.27(17) . . ?
C5 N2 C6 122.6(2) . . ?
C5 N2 Ni2 119.25(17) . . ?
C6 N2 Ni2 117.83(17) . . ?
C10 N3 C6 118.5(2) . . ?
C10 N3 Ni3 120.11(18) . . ?
C6 N3 Ni3 121.02(17) . . ?
C11 N4 C15 118.3(2) . . ?
C11 N4 Ni1 122.05(19) . . ?
C15 N4 Ni1 119.50(17) . . ?
C16 N5 C15 120.9(2) . . ?
C16 N5 Ni2 119.90(17) . . ?
C15 N5 Ni2 118.99(17) . . ?
C20 N6 C16 118.2(2) . . ?
C20 N6 Ni3 121.65(19) . . ?
C16 N6 Ni3 120.19(18) . . ?
C35 N7 C31 118.9(2) . . ?
C35 N7 Ni1 120.94(18) . . ?
C31 N7 Ni1 120.01(18) . . ?
C36 N8 C35 122.7(2) . . ?
C36 N8 Ni2 119.18(18) . . ?
C35 N8 Ni2 117.96(17) . . ?
C40 N9 C36 118.6(2) . . ?
C40 N9 Ni3 120.56(19) . . ?
C36 N9 Ni3 120.83(17) . . ?
C21 N10 C25 118.6(2) . . ?
C21 N10 Ni1 121.03(19) . . ?
C25 N10 Ni1 120.25(17) . . ?
C26 N11 C25 122.1(2) . . ?
C26 N11 Ni2 119.10(17) . . ?
C25 N11 Ni2 118.77(17) . . ?
C30 N12 C26 118.4(2) . . ?
C30 N12 Ni3 120.26(19) . . ?
C26 N12 Ni3 121.31(17) . . ?
C46 N13 C42 116.1(3) . . ?
C52 N14 C48 116.6(4) . . ?
N1 C1 C2 123.6(3) . . ?
C1 C2 C3 118.0(3) . . ?
C4 C3 C2 119.6(3) . . ?
C3 C4 C5 119.7(3) . . ?
N1 C5 N2 115.5(2) . . ?
N1 C5 C4 120.4(2) . . ?
N2 C5 C4 124.0(2) . . ?
N3 C6 N2 115.6(2) . . ?
N3 C6 C7 120.4(2) . . ?
N2 C6 C7 123.8(2) . . ?
C8 C7 C6 119.9(3) . . ?
C7 C8 C9 119.2(3) . . ?
C10 C9 C8 118.6(3) . . ?
N3 C10 C9 123.5(3) . . ?
N4 C11 C12 123.7(3) . . ?
C11 C12 C13 118.0(3) . . ?
C14 C13 C12 119.7(3) . . ?
C13 C14 C15 119.5(3) . . ?
N4 C15 N5 115.7(2) . . ?
N4 C15 C14 120.7(2) . . ?
N5 C15 C14 123.5(2) . . ?
N6 C16 N5 116.2(2) . . ?
N6 C16 C17 120.8(2) . . ?
N5 C16 C17 122.8(3) . . ?
C18 C17 C16 119.5(3) . . ?
C17 C18 C19 119.7(3) . . ?
C20 C19 C18 118.5(3) . . ?
N6 C20 C19 123.3(3) . . ?
N10 C21 C22 123.5(3) . . ?
C21 C22 C23 118.0(3) . . ?
C24 C23 C22 119.5(3) . . ?
C23 C24 C25 119.8(3) . . ?
N10 C25 N11 115.4(2) . . ?
N10 C25 C24 120.5(2) . . ?
N11 C25 C24 123.9(2) . . ?
N12 C26 N11 115.4(2) . . ?
N12 C26 C27 120.9(3) . . ?
N11 C26 C27 123.6(3) . . ?
C28 C27 C26 119.1(3) . . ?
C27 C28 C29 120.1(3) . . ?
C30 C29 C28 118.1(3) . . ?
N12 C30 C29 123.4(3) . . ?
N7 C31 C32 123.7(3) . . ?
C31 C32 C33 117.9(3) . . ?
C34 C33 C32 119.6(3) . . ?
C33 C34 C35 119.9(3) . . ?
N7 C35 N8 115.9(2) . . ?
N7 C35 C34 120.0(2) . . ?
N8 C35 C34 123.8(2) . . ?
N9 C36 N8 116.2(2) . . ?
N9 C36 C37 120.3(2) . . ?
N8 C36 C37 123.4(2) . . ?
C38 C37 C36 119.7(3) . . ?
C37 C38 C39 119.5(3) . . ?
C40 C39 C38 118.2(3) . . ?
N9 C40 C39 123.6(3) . . ?
O2 C41 O1 128.3(3) . . ?
O2 C41 C44 117.4(3) . . ?
O1 C41 C44 114.3(3) . . ?
N13 C42 C43 124.1(4) . . ?
C42 C43 C44 118.8(3) . . ?
C43 C44 C45 117.9(3) . . ?
C43 C44 C41 121.9(3) . . ?
C45 C44 C41 120.2(3) . . ?
C44 C45 C46 118.6(3) . . ?
N13 C46 C45 124.5(3) . . ?
O4 C47 O3 127.2(3) . . ?
O4 C47 C50 117.7(3) . . ?
O3 C47 C50 115.1(3) . . ?
N14 C48 C49 123.6(4) . . ?
C50 C49 C48 118.2(4) . . ?
C51 C50 C49 117.7(3) . . ?
C51 C50 C47 119.4(3) . . ?
C49 C50 C47 122.8(3) . . ?
C52 C51 C50 119.6(4) . . ?
N14 C52 C51 124.3(4) . . ?
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 O1 2.013(2) . ?
Ni1 N10 2.054(2) . ?
Ni1 N4 2.082(2) . ?
Ni1 N7 2.083(2) . ?
Ni1 N1 2.101(2) . ?
Ni1 Ni2 2.4176(4) . ?
Ni2 N5 1.882(2) . ?
Ni2 N11 1.886(2) . ?
Ni2 N2 1.890(2) . ?
Ni2 N8 1.898(2) . ?
Ni2 Ni3 2.4297(5) . ?
Ni3 O3 2.0183(19) . ?
Ni3 N12 2.077(2) . ?
Ni3 N3 2.083(2) . ?
Ni3 N6 2.088(2) . ?
Ni3 N9 2.127(2) . ?
O1 C41 1.241(3) . ?
O2 C41 1.239(3) . ?
O3 C47 1.260(4) . ?
O4 C47 1.232(4) . ?
N1 C1 1.346(3) . ?
N1 C5 1.358(3) . ?
N2 C5 1.372(3) . ?
N2 C6 1.383(3) . ?
N3 C10 1.356(3) . ?
N3 C6 1.356(3) . ?
N4 C11 1.348(3) . ?
N4 C15 1.360(3) . ?
N5 C16 1.378(3) . ?
N5 C15 1.386(3) . ?
N6 C20 1.349(3) . ?
N6 C16 1.358(4) . ?
N7 C35 1.349(3) . ?
N7 C31 1.350(3) . ?
N8 C36 1.370(3) . ?
N8 C35 1.378(3) . ?
N9 C40 1.349(3) . ?
N9 C36 1.356(3) . ?
N10 C21 1.346(3) . ?
N10 C25 1.360(3) . ?
N11 C26 1.375(3) . ?
N11 C25 1.383(3) . ?
N12 C30 1.349(3) . ?
N12 C26 1.363(3) . ?
N13 C46 1.312(5) . ?
N13 C42 1.340(5) . ?
N14 C52 1.306(6) . ?
N14 C48 1.342(6) . ?
C1 C2 1.373(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.375(4) . ?
C4 C5 1.405(4) . ?
C6 C7 1.415(4) . ?
C7 C8 1.370(4) . ?
C8 C9 1.397(4) . ?
C9 C10 1.365(4) . ?
C11 C12 1.370(4) . ?
C12 C13 1.391(4) . ?
C13 C14 1.373(4) . ?
C14 C15 1.403(4) . ?
C16 C17 1.403(4) . ?
C17 C18 1.364(4) . ?
C18 C19 1.386(5) . ?
C19 C20 1.368(4) . ?
C21 C22 1.365(4) . ?
C22 C23 1.400(5) . ?
C23 C24 1.367(4) . ?
C24 C25 1.397(4) . ?
C26 C27 1.404(4) . ?
C27 C28 1.372(4) . ?
C28 C29 1.391(4) . ?
C29 C30 1.370(4) . ?
C31 C32 1.370(4) . ?
C32 C33 1.391(4) . ?
C33 C34 1.372(4) . ?
C34 C35 1.413(4) . ?
C36 C37 1.415(4) . ?
C37 C38 1.378(4) . ?
C38 C39 1.386(4) . ?
C39 C40 1.378(4) . ?
C41 C44 1.521(4) . ?
C42 C43 1.372(5) . ?
C43 C44 1.378(4) . ?
C44 C45 1.380(4) . ?
C45 C46 1.383(5) . ?
C47 C50 1.527(4) . ?
C48 C49 1.393(5) . ?
C49 C50 1.381(5) . ?
C50 C51 1.378(5) . ?
C51 C52 1.369(5) . ?
