#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:06:49 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/70/7227014.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_7227014
loop_
_publ_author_name
'Wang, Xiuli'
'Zhao, Jing'
'Le, Mao'
'Lin, Hongyan'
'Liu, Guocheng'
'Wang, Xiang'
_publ_section_title
;
 A series of bis(pyridyl)-bis(amide)-modulated
 metal-1,2-phenylenediacetate coordination polymers: construction and
 selective dye adsorption
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9316
_journal_paper_doi               10.1039/C6CE01970F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C56 H58 N8 Ni2 O13'
_chemical_formula_weight         1168.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-15 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.4470(2)
_cell_length_b                   21.0140(3)
_cell_length_c                   28.7750(4)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      1.42
_cell_volume                     11154.5(3)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55277
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         10023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0541
_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)+(0.0576P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                6200
_reflns_number_total             10023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01970f2.cif
_cod_data_source_block           lm-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227012--7227016.cif.
;
_cod_database_code               7227014
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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 0.09088(2) 0.26001(2) -0.055312(14) 0.03153(13) Uani 1 1 d .
N1 N 0.06404(15) 0.32418(14) -0.10956(9) 0.0345(7) Uani 1 1 d .
O1 O -0.00284(12) 0.21066(12) -0.06929(8) 0.0408(6) Uani 1 1 d .
C1 C 0.0106(2) 0.31468(18) -0.13969(14) 0.0512(11) Uani 1 1 d .
H1A H -0.0100 0.2744 -0.1415 0.061 Uiso 1 1 calc R
O1W O 0.11563(12) 0.20537(10) 0.00285(7) 0.0335(6) Uani 1 1 d .
H1WA H 0.0940 0.1876 0.0255 0.040 Uiso 1 1 d R
H1WB H 0.1609 0.2041 0.0083 0.040 Uiso 1 1 d R
Ni2 Ni -0.35787(2) 0.24268(2) -0.063641(14) 0.02977(13) Uani 1 1 d .
N2 N -0.41486(16) 0.30961(14) -0.10604(10) 0.0361(7) Uani 1 1 d .
O2 O -0.00930(15) 0.15032(15) -0.00594(10) 0.0677(9) Uani 1 1 d .
C2 C -0.0157(2) 0.36162(19) -0.16831(16) 0.0622(13) Uani 1 1 d .
H2A H -0.0525 0.3523 -0.1894 0.075 Uiso 1 1 calc R
O3 O -0.29209(13) 0.18179(11) -0.02669(8) 0.0386(6) Uani 1 1 d .
N3 N -0.32476(16) 0.18470(14) -0.11985(9) 0.0337(7) Uani 1 1 d .
C3 C 0.01198(19) 0.42252(17) -0.16604(12) 0.0363(9) Uani 1 1 d .
O4 O -0.31347(12) 0.19321(11) 0.04979(8) 0.0366(6) Uani 1 1 d .
N4 N -0.15071(16) 0.18974(15) -0.40432(10) 0.0386(8) Uani 1 1 d .
C4 C 0.0676(2) 0.43229(19) -0.13478(13) 0.0467(11) Uani 1 1 d .
H4A H 0.0888 0.4723 -0.1319 0.056 Uiso 1 1 calc R
O5 O -0.45238(12) 0.19396(11) -0.05927(8) 0.0374(6) Uani 1 1 d .
N5 N 0.01558(17) 0.52883(14) -0.19934(11) 0.0452(9) Uani 1 1 d .
H5B H 0.0576 0.5313 -0.1865 0.054 Uiso 1 1 calc R
C5 C 0.0912(2) 0.38286(19) -0.10816(13) 0.0488(11) Uani 1 1 d .
H5A H 0.1291 0.3906 -0.0875 0.059 Uiso 1 1 calc R
O6 O -0.47329(13) 0.17937(11) 0.01676(8) 0.0400(6) Uani 1 1 d .
N6 N -0.48452(18) 0.50372(16) -0.20050(12) 0.0543(10) Uani 1 1 d .
H6A H -0.4382 0.5008 -0.1980 0.065 Uiso 1 1 calc R
C6 C -0.0211(2) 0.47451(19) -0.19521(14) 0.0429(10) Uani 1 1 d .
O7 O -0.75142(13) 0.16980(12) 0.00099(9) 0.0451(7) Uani 1 1 d .
N7 N -0.27090(17) -0.00769(14) -0.22105(10) 0.0436(8) Uani 1 1 d .
H7C H -0.3169 -0.0033 -0.2177 0.052 Uiso 1 1 calc R
C7 C -0.0115(2) 0.58476(16) -0.22454(13) 0.0489(11) Uani 1 1 d .
H7A H -0.0646 0.5846 -0.2232 0.059 Uiso 1 1 calc R
O8 O -0.76486(12) 0.20392(12) 0.07367(8) 0.0394(6) Uani 1 1 d .
N8 N -0.23764(16) -0.00840(15) -0.32033(10) 0.0440(8) Uani 1 1 d .
H8C H -0.1921 -0.0103 -0.3265 0.053 Uiso 1 1 calc R
C8 C 0.0160(3) 0.64483(18) -0.20034(16) 0.0640(13) Uani 1 1 d .
H8A H 0.0686 0.6446 -0.2002 0.077 Uiso 1 1 calc R
H8B H -0.0004 0.6449 -0.1683 0.077 Uiso 1 1 calc R
O9 O -0.08141(15) 0.46602(13) -0.21270(11) 0.0623(9) Uani 1 1 d .
C9 C -0.0109(3) 0.70513(19) -0.22455(16) 0.0840(18) Uani 1 1 d .
H9A H -0.0633 0.7076 -0.2221 0.101 Uiso 1 1 calc R
H9B H 0.0094 0.7422 -0.2093 0.101 Uiso 1 1 calc R
O10 O -0.59047(15) 0.45566(14) -0.18457(11) 0.0685(9) Uani 1 1 d .
C10 C -0.5144(4) 0.6782(2) -0.22562(18) 0.126(3) Uani 1 1 d .
H10A H -0.4974 0.7159 -0.2095 0.151 Uiso 1 1 calc R
H10B H -0.5670 0.6797 -0.2265 0.151 Uiso 1 1 calc R
O11 O -0.16244(16) 0.03780(14) -0.20825(12) 0.0713(10) Uani 1 1 d .
C11 C -0.4907(3) 0.6200(2) -0.19952(16) 0.0737(15) Uani 1 1 d .
H11A H -0.5120 0.6204 -0.1687 0.088 Uiso 1 1 calc R
H11B H -0.4384 0.6205 -0.1961 0.088 Uiso 1 1 calc R
O12 O -0.33734(14) 0.05313(13) -0.32650(10) 0.0572(8) Uani 1 1 d .
C12 C -0.5136(2) 0.55911(17) -0.22501(13) 0.0487(11) Uani 1 1 d .
H12A H -0.5667 0.5565 -0.2252 0.058 Uiso 1 1 calc R
C13 C -0.5241(2) 0.45768(19) -0.18188(14) 0.0428(10) Uani 1 1 d .
C14 C -0.4838(2) 0.40522(18) -0.15699(13) 0.0396(9) Uani 1 1 d .
C15 C -0.5204(2) 0.3672(2) -0.12678(17) 0.0739(16) Uani 1 1 d .
H15A H -0.5700 0.3727 -0.1226 0.089 Uiso 1 1 calc R
C16 C -0.4843(2) 0.3208(2) -0.10234(16) 0.0692(15) Uani 1 1 d .
H16A H -0.5110 0.2958 -0.0819 0.083 Uiso 1 1 calc R
C17 C -0.3804(2) 0.3458(2) -0.13527(18) 0.0838(19) Uani 1 1 d .
H17A H -0.3310 0.3389 -0.1391 0.101 Uiso 1 1 calc R
C18 C -0.4122(2) 0.3936(2) -0.16096(19) 0.0881(19) Uani 1 1 d .
H18A H -0.3842 0.4180 -0.1811 0.106 Uiso 1 1 calc R
C19 C -0.3565(2) 0.1282(2) -0.12539(13) 0.0491(11) Uani 1 1 d .
H19A H -0.4001 0.1211 -0.1101 0.059 Uiso 1 1 calc R
C20 C -0.3288(2) 0.07986(19) -0.15225(14) 0.0519(11) Uani 1 1 d .
H20A H -0.3531 0.0412 -0.1543 0.062 Uiso 1 1 calc R
C21 C -0.2650(2) 0.08894(18) -0.17598(12) 0.0367(9) Uani 1 1 d .
C22 C -0.2325(2) 0.14732(19) -0.17138(14) 0.0513(11) Uani 1 1 d .
H22A H -0.1898 0.1561 -0.1873 0.062 Uiso 1 1 calc R
C23 C -0.2633(2) 0.19290(19) -0.14321(14) 0.0508(11) Uani 1 1 d .
H23A H -0.2396 0.2318 -0.1403 0.061 Uiso 1 1 calc R
C24 C -0.2284(2) 0.03676(19) -0.20350(13) 0.0416(10) Uani 1 1 d .
C25 C -0.2449(2) -0.06394(17) -0.24591(12) 0.0387(9) Uani 1 1 d .
H25A H -0.1917 -0.0640 -0.2452 0.046 Uiso 1 1 calc R
C26 C -0.2722(2) -0.12336(18) -0.22090(14) 0.0561(12) Uani 1 1 d .
H26A H -0.3247 -0.1218 -0.2189 0.067 Uiso 1 1 calc R
H26B H -0.2531 -0.1240 -0.1895 0.067 Uiso 1 1 calc R
C27 C -0.2495(3) -0.1842(2) -0.24603(17) 0.0795(16) Uani 1 1 d .
H27A H -0.1971 -0.1879 -0.2458 0.095 Uiso 1 1 calc R
H27B H -0.2695 -0.2209 -0.2301 0.095 Uiso 1 1 calc R
C28 C -0.2767(3) -0.1828(2) -0.29591(17) 0.0781(15) Uani 1 1 d .
H28A H -0.2606 -0.2208 -0.3120 0.094 Uiso 1 1 calc R
H28B H -0.3293 -0.1825 -0.2960 0.094 Uiso 1 1 calc R
C29 C -0.2488(2) -0.12451(19) -0.32102(14) 0.0585(12) Uani 1 1 d .
H29A H -0.2680 -0.1241 -0.3524 0.070 Uiso 1 1 calc R
H29B H -0.1963 -0.1269 -0.3231 0.070 Uiso 1 1 calc R
C30 C -0.2699(2) -0.06268(17) -0.29658(12) 0.0399(9) Uani 1 1 d .
H30A H -0.3227 -0.0583 -0.2973 0.048 Uiso 1 1 calc R
C31 C -0.2729(2) 0.04405(18) -0.33330(13) 0.0401(9) Uani 1 1 d .
C32 C -0.2277(2) 0.09407(18) -0.35810(12) 0.0375(9) Uani 1 1 d .
C33 C -0.1610(2) 0.0827(2) -0.37656(18) 0.0772(17) Uani 1 1 d .
H33A H -0.1401 0.0425 -0.3741 0.093 Uiso 1 1 calc R
C34 C -0.1246(2) 0.1311(2) -0.39899(17) 0.0747(16) Uani 1 1 d .
H34A H -0.0790 0.1222 -0.4111 0.090 Uiso 1 1 calc R
C35 C -0.2164(2) 0.1985(2) -0.38853(16) 0.0616(13) Uani 1 1 d .
H35A H -0.2376 0.2382 -0.3929 0.074 Uiso 1 1 calc R
C36 C -0.2560(2) 0.1528(2) -0.36590(16) 0.0606(13) Uani 1 1 d .
H36A H -0.3027 0.1621 -0.3558 0.073 Uiso 1 1 calc R
C37 C -0.0343(2) 0.1714(2) -0.04299(14) 0.0428(10) Uani 1 1 d .
C38 C -0.1085(2) 0.1484(2) -0.06032(14) 0.0538(12) Uani 1 1 d .
H38A H -0.1428 0.1830 -0.0567 0.065 Uiso 1 1 calc R
H38B H -0.1046 0.1396 -0.0933 0.065 Uiso 1 1 calc R
C39 C -0.1389(2) 0.09110(19) -0.03724(15) 0.0477(11) Uani 1 1 d .
C40 C -0.1246(3) 0.0303(3) -0.0563(2) 0.0900(18) Uani 1 1 d .
H40A H -0.0968 0.0271 -0.0832 0.108 Uiso 1 1 calc R
C41 C -0.1512(4) -0.0244(3) -0.0358(3) 0.116(3) Uani 1 1 d .
H41A H -0.1435 -0.0639 -0.0496 0.139 Uiso 1 1 calc R
C42 C -0.1885(4) -0.0200(3) 0.0047(3) 0.111(2) Uani 1 1 d .
H42A H -0.2048 -0.0568 0.0193 0.134 Uiso 1 1 calc R
C43 C -0.2025(3) 0.0378(2) 0.0241(2) 0.0799(16) Uani 1 1 d .
H43A H -0.2284 0.0399 0.0518 0.096 Uiso 1 1 calc R
C44 C -0.1788(2) 0.09315(18) 0.00345(14) 0.0443(10) Uani 1 1 d .
C45 C -0.1987(2) 0.1546(2) 0.02684(14) 0.0521(11) Uani 1 1 d .
H45A H -0.1640 0.1870 0.0178 0.063 Uiso 1 1 calc R
H45B H -0.1950 0.1490 0.0602 0.063 Uiso 1 1 calc R
C46 C -0.27513(19) 0.17809(16) 0.01520(13) 0.0341(9) Uani 1 1 d .
C47 C -0.49074(19) 0.17691(17) -0.02510(13) 0.0344(9) Uani 1 1 d .
C48 C -0.5659(2) 0.1515(2) -0.03683(14) 0.0570(12) Uani 1 1 d .
H48A H -0.6007 0.1853 -0.0317 0.068 Uiso 1 1 calc R
H48B H -0.5669 0.1412 -0.0697 0.068 Uiso 1 1 calc R
C49 C -0.59051(19) 0.09428(19) -0.01040(14) 0.0420(10) Uani 1 1 d .
C50 C -0.5752(2) 0.0350(3) -0.0283(2) 0.0749(16) Uani 1 1 d .
H50A H -0.5496 0.0322 -0.0561 0.090 Uiso 1 1 calc R
C51 C -0.5961(4) -0.0195(3) -0.0067(3) 0.111(3) Uani 1 1 d .
H51A H -0.5844 -0.0588 -0.0196 0.134 Uiso 1 1 calc R
C52 C -0.6333(4) -0.0168(3) 0.0327(3) 0.109(3) Uani 1 1 d .
H52A H -0.6484 -0.0541 0.0471 0.131 Uiso 1 1 calc R
C53 C -0.6494(3) 0.0412(3) 0.05218(18) 0.0740(15) Uani 1 1 d .
H53A H -0.6751 0.0426 0.0800 0.089 Uiso 1 1 calc R
C54 C -0.62829(19) 0.09784(18) 0.03131(14) 0.0388(9) Uani 1 1 d .
C55 C -0.6512(2) 0.1596(2) 0.05328(14) 0.0507(11) Uani 1 1 d .
H55A H -0.6183 0.1930 0.0434 0.061 Uiso 1 1 calc R
H55B H -0.6472 0.1558 0.0868 0.061 Uiso 1 1 calc R
C56 C -0.72813(19) 0.17864(16) 0.04090(14) 0.0355(9) Uani 1 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'
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
O4 Ni1 O1 172.98(10) 3 .
O4 Ni1 O6 99.09(10) 3 3
O1 Ni1 O6 86.22(10) . 3
O4 Ni1 O1W 90.78(9) 3 .
O1 Ni1 O1W 93.65(9) . .
O6 Ni1 O1W 91.96(9) 3 .
O4 Ni1 N1 87.28(10) 3 .
O1 Ni1 N1 88.87(11) . .
O6 Ni1 N1 82.48(10) 3 .
O1W Ni1 N1 173.74(10) . .
O4 Ni1 N4 85.96(11) 3 4_554
O1 Ni1 N4 88.84(11) . 4_554
O6 Ni1 N4 174.82(11) 3 4_554
O1W Ni1 N4 86.77(10) . 4_554
N1 Ni1 N4 99.02(11) . 4_554
C1 N1 C5 116.0(3) . .
C1 N1 Ni1 123.9(3) . .
C5 N1 Ni1 118.6(2) . .
C37 O1 Ni1 126.8(2) . .
N1 C1 C2 123.1(4) . .
Ni1 O1W Ni2 115.50(10) . 3
O5 Ni2 O3 99.27(10) . .
O5 Ni2 O8 174.75(10) . 3
O3 Ni2 O8 85.44(10) . 3
O5 Ni2 N3 90.28(10) . .
O3 Ni2 N3 82.35(10) . .
O8 Ni2 N3 88.07(11) 3 .
O5 Ni2 O1W 90.60(9) . 3_455
O3 Ni2 O1W 91.70(9) . 3_455
O8 Ni2 O1W 91.56(9) 3 3_455
N3 Ni2 O1W 174.05(10) . 3_455
O5 Ni2 N2 86.82(11) . .
O3 Ni2 N2 173.27(10) . .
O8 Ni2 N2 88.36(10) 3 .
N3 Ni2 N2 94.85(11) . .
O1W Ni2 N2 91.08(10) 3_455 .
C17 N2 C16 115.3(4) . .
C17 N2 Ni2 120.9(3) . .
C16 N2 Ni2 123.6(3) . .
C1 C2 C3 120.5(4) . .
C46 O3 Ni2 133.3(2) . .
C23 N3 C19 115.4(3) . .
C23 N3 Ni2 123.9(3) . .
C19 N3 Ni2 118.5(2) . .
C2 C3 C4 116.4(4) . .
C2 C3 C6 119.7(3) . .
C4 C3 C6 123.8(3) . .
C46 O4 Ni1 132.2(2) . 3_455
C35 N4 C34 115.2(3) . .
C35 N4 Ni1 124.0(3) . 4_554
C34 N4 Ni1 120.3(3) . 4_554
C5 C4 C3 119.4(4) . .
C47 O5 Ni2 132.3(2) . .
C6 N5 C7 123.8(3) . .
N1 C5 C4 124.6(4) . .
C47 O6 Ni1 133.8(2) . 3_455
C13 N6 C12 125.0(3) . .
O9 C6 N5 123.1(4) . .
O9 C6 C3 119.2(4) . .
N5 C6 C3 117.7(3) . .
C24 N7 C25 124.3(3) . .
N5 C7 C7 112.3(3) . 4_554
N5 C7 C8 108.8(3) . .
C7 C7 C8 110.2(3) 4_554 .
C56 O8 Ni2 124.2(2) . 3_455
C31 N8 C30 125.4(3) . .
C7 C8 C9 111.6(3) . .
C9 C9 C8 110.7(4) 4_554 .
C11 C10 C10 111.4(5) . 4_454
C10 C11 C12 111.1(4) . .
N6 C12 C12 109.5(3) . 4_454
N6 C12 C11 109.4(3) . .
C12 C12 C11 111.1(3) 4_454 .
O10 C13 N6 123.3(4) . .
O10 C13 C14 119.7(4) . .
N6 C13 C14 117.0(3) . .
C18 C14 C15 115.8(4) . .
C18 C14 C13 125.0(4) . .
C15 C14 C13 119.2(4) . .
C14 C15 C16 120.2(4) . .
N2 C16 C15 124.1(4) . .
N2 C17 C18 124.4(4) . .
C14 C18 C17 120.2(4) . .
N3 C19 C20 124.3(4) . .
C21 C20 C19 119.6(4) . .
C22 C21 C20 116.8(3) . .
C22 C21 C24 120.2(3) . .
C20 C21 C24 122.9(4) . .
C21 C22 C23 119.9(4) . .
N3 C23 C22 124.0(4) . .
O11 C24 N7 124.1(4) . .
O11 C24 C21 119.3(4) . .
N7 C24 C21 116.6(3) . .
N7 C25 C26 108.8(3) . .
N7 C25 C30 110.7(3) . .
C26 C25 C30 111.3(3) . .
C25 C26 C27 111.8(3) . .
C28 C27 C26 109.8(4) . .
C29 C28 C27 110.8(4) . .
C28 C29 C30 112.4(3) . .
N8 C30 C29 110.2(3) . .
N8 C30 C25 109.7(3) . .
C29 C30 C25 110.3(3) . .
O12 C31 N8 124.0(4) . .
O12 C31 C32 120.1(4) . .
N8 C31 C32 115.9(3) . .
C36 C32 C33 116.3(4) . .
C36 C32 C31 119.7(3) . .
C33 C32 C31 123.9(4) . .
C32 C33 C34 119.5(4) . .
N4 C34 C33 124.1(4) . .
N4 C35 C36 124.1(4) . .
C32 C36 C35 120.7(4) . .
O2 C37 O1 125.2(4) . .
O2 C37 C38 119.8(4) . .
O1 C37 C38 114.9(4) . .
C39 C38 C37 116.5(4) . .
C44 C39 C40 117.1(4) . .
C44 C39 C38 123.6(4) . .
C40 C39 C38 119.2(4) . .
C41 C40 C39 121.3(6) . .
C42 C41 C40 119.3(6) . .
C41 C42 C43 120.7(6) . .
C42 C43 C44 121.1(6) . .
C43 C44 C39 120.5(4) . .
C43 C44 C45 117.1(4) . .
C39 C44 C45 122.4(4) . .
C44 C45 C46 113.9(3) . .
O3 C46 O4 127.3(3) . .
O3 C46 C45 117.6(3) . .
O4 C46 C45 115.1(3) . .
O6 C47 O5 126.5(3) . .
O6 C47 C48 117.6(3) . .
O5 C47 C48 115.9(3) . .
C49 C48 C47 116.5(3) . .
C50 C49 C54 118.3(4) . .
C50 C49 C48 118.4(4) . .
C54 C49 C48 123.3(4) . .
C51 C50 C49 122.2(6) . .
C52 C51 C50 120.0(6) . .
C51 C52 C53 119.9(6) . .
C52 C53 C54 121.5(6) . .
C53 C54 C49 117.9(4) . .
C53 C54 C55 118.6(4) . .
C49 C54 C55 123.4(4) . .
C54 C55 C56 113.0(3) . .
O7 C56 O8 124.2(3) . .
O7 C56 C55 120.1(3) . .
O8 C56 C55 115.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O4 2.026(2) 3
Ni1 O1 2.056(2) .
Ni1 O6 2.063(2) 3
Ni1 O1W 2.080(2) .
Ni1 N1 2.121(3) .
Ni1 N4 2.179(3) 4_554
N1 C1 1.328(4) .
N1 C5 1.332(4) .
O1 C37 1.261(4) .
C1 C2 1.374(5) .
O1W Ni2 2.119(2) 3
Ni2 O5 2.026(2) .
Ni2 O3 2.059(2) .
Ni2 O8 2.070(2) 3
Ni2 N3 2.115(3) .
Ni2 O1W 2.119(2) 3_455
Ni2 N2 2.138(3) .
N2 C17 1.300(5) .
N2 C16 1.307(5) .
O2 C37 1.243(4) .
C2 C3 1.379(5) .
O3 C46 1.248(4) .
N3 C23 1.330(4) .
N3 C19 1.332(4) .
C3 C4 1.380(5) .
C3 C6 1.507(5) .
O4 C46 1.262(4) .
O4 Ni1 2.026(2) 3_455
N4 C35 1.308(5) .
N4 C34 1.332(5) .
N4 Ni1 2.179(3) 4_554
C4 C5 1.363(5) .
O5 C47 1.263(4) .
N5 C6 1.333(5) .
N5 C7 1.469(4) .
O6 C47 1.248(4) .
O6 Ni1 2.063(2) 3_455
N6 C13 1.325(5) .
N6 C12 1.463(4) .
C6 O9 1.233(4) .
O7 C56 1.240(4) .
N7 C24 1.320(5) .
N7 C25 1.463(4) .
C7 C7 1.526(8) 4_554
C7 C8 1.529(5) .
O8 C56 1.277(4) .
O8 Ni2 2.070(2) 3_455
N8 C31 1.333(4) .
N8 C30 1.457(4) .
C8 C9 1.529(5) .
C9 C9 1.519(10) 4_554
O10 C13 1.228(4) .
C10 C11 1.501(6) .
C10 C10 1.501(12) 4_454
O11 C24 1.224(4) .
C11 C12 1.535(5) .
O12 C31 1.220(4) .
C12 C12 1.523(8) 4_454
C13 C14 1.510(5) .
C14 C18 1.347(5) .
C14 C15 1.360(5) .
C15 C16 1.374(5) .
C17 C18 1.380(6) .
C19 C20 1.375(5) .
C20 C21 1.373(5) .
C21 C22 1.372(5) .
C21 C24 1.512(5) .
C22 C23 1.377(5) .
C25 C26 1.527(5) .
C25 C30 1.529(5) .
C26 C27 1.528(6) .
C27 C28 1.521(6) .
C28 C29 1.513(6) .
C29 C30 1.528(5) .
C31 C32 1.519(5) .
C32 C36 1.359(5) .
C32 C33 1.362(5) .
C33 C34 1.379(5) .
C35 C36 1.370(5) .
C37 C38 1.534(5) .
C38 C39 1.486(6) .
C39 C44 1.384(5) .
C39 C40 1.415(6) .
C40 C41 1.383(8) .
C41 C42 1.356(9) .
C42 C43 1.361(7) .
C43 C44 1.377(5) .
C44 C45 1.501(5) .
C45 C46 1.531(5) .
C47 C48 1.524(5) .
C48 C49 1.493(5) .
C49 C50 1.377(6) .
C49 C54 1.390(5) .
C50 C51 1.360(8) .
C51 C52 1.326(9) .
C52 C53 1.374(8) .
C53 C54 1.389(6) .
C54 C55 1.504(5) .
C55 C56 1.517(5) .
