#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/25/8102551.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_8102551
loop_
_publ_author_name
'Shuang Han'
'Wan-Cheng Li'
'Dao-Cheng Xia'
'Dao-Peng Xia'
_publ_section_title
;
 Crystal structure of
 bis{aqua[dipyrido[3,2-a:2',3'-c]-phenazine]-[4,4'-oxybis(benzoato)]nickel(II)}
 --- water (1:2.5), [Ni(H2O)(C18H10N4)(C14H8O5)]2 · 2.5H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              535
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety
'4(C32 H18 N4 Ni O6), 4(O0.50), 2(O0.50), 2(O0.25), 2(O0.25)'
_chemical_formula_sum            'C128 H90 N16 Ni4 O29'
_chemical_formula_weight         2551.00
_chemical_name_systematic
;

Poly-[Bis[aqua[Dipyrido[3,2-a:2',3'-c]phenazine]
nickel(II)-4,4'-oxybis(benzoato)]] 2.5-water solvent
;
_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                90.000(5)
_cell_angle_beta                 100.005(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   14.640(5)
_cell_length_b                   18.279(5)
_cell_length_c                   22.974(5)
_cell_measurement_reflns_used    10771
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.16
_cell_measurement_theta_min      3.01
_cell_volume                     6054(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56808
_diffrn_reflns_theta_full        67.16
_diffrn_reflns_theta_max         67.16
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         10771
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0656
_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)+(0.1541P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2220
_reflns_number_gt                7219
_reflns_number_total             10771
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            1267-2765.cff
_cod_data_source_block           I
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8102551
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
C1 C 0.5125(3) 0.1706(2) 0.69460(16) 0.0479(8) Uani 1 1 d . . .
H1 H 0.5373 0.1969 0.7283 0.057 Uiso 1 1 calc R . .
C2 C 0.5191(3) 0.0950(2) 0.69625(17) 0.0546(9) Uani 1 1 d . . .
H2 H 0.5471 0.0714 0.7306 0.066 Uiso 1 1 calc R . .
C3 C 0.4838(3) 0.0550(2) 0.64667(18) 0.0524(9) Uani 1 1 d . . .
H3 H 0.4886 0.0042 0.6468 0.063 Uiso 1 1 calc R . .
C4 C 0.4405(2) 0.0921(2) 0.59608(15) 0.0434(8) Uani 1 1 d . . .
C5 C 0.4363(2) 0.16795(19) 0.59847(15) 0.0401(7) Uani 1 1 d . . .
C6 C 0.3915(2) 0.2097(2) 0.54715(16) 0.0464(8) Uani 1 1 d . . .
C7 C 0.3485(4) 0.3233(3) 0.5094(2) 0.0755(14) Uani 1 1 d . . .
H7 H 0.3485 0.3740 0.5134 0.091 Uiso 1 1 calc R . .
C8 C 0.3017(4) 0.2918(4) 0.4571(3) 0.0931(18) Uani 1 1 d . . .
H8 H 0.2701 0.3212 0.4273 0.112 Uiso 1 1 calc R . .
C9 C 0.3025(4) 0.2185(4) 0.4502(2) 0.0796(15) Uani 1 1 d . . .
H9 H 0.2718 0.1973 0.4155 0.096 Uiso 1 1 calc R . .
C10 C 0.3499(3) 0.1745(3) 0.49573(17) 0.0561(10) Uani 1 1 d . . .
C11 C 0.3546(3) 0.0955(3) 0.49235(16) 0.0557(10) Uani 1 1 d . . .
C12 C 0.4007(2) 0.0543(2) 0.54159(16) 0.0483(9) Uani 1 1 d . . .
C13 C 0.3710(3) -0.0516(3) 0.4892(2) 0.0674(13) Uani 1 1 d . . .
C14 C 0.3787(4) -0.1283(3) 0.4848(3) 0.0864(18) Uani 1 1 d . . .
H14 H 0.4112 -0.1553 0.5159 0.104 Uiso 1 1 calc R . .
C15 C 0.3371(5) -0.1623(4) 0.4335(4) 0.108(3) Uani 1 1 d . . .
H15 H 0.3408 -0.2129 0.4303 0.129 Uiso 1 1 calc R . .
C16 C 0.2892(5) -0.1214(6) 0.3862(4) 0.125(3) Uani 1 1 d . . .
H16 H 0.2615 -0.1456 0.3521 0.151 Uiso 1 1 calc R . .
C17 C 0.2824(4) -0.0493(5) 0.3889(3) 0.106(2) Uani 1 1 d . . .
H17 H 0.2505 -0.0238 0.3566 0.128 Uiso 1 1 calc R . .
C18 C 0.3232(3) -0.0105(4) 0.4404(2) 0.0794(16) Uani 1 1 d . . .
C19 C 0.6314(3) 0.33172(19) 0.67584(19) 0.0486(9) Uani 1 1 d . . .
C20 C 0.7298(2) 0.34110(19) 0.70466(18) 0.0459(8) Uani 1 1 d . . .
C21 C 0.7508(3) 0.3570(2) 0.76471(18) 0.0513(9) Uani 1 1 d . . .
H21 H 0.7033 0.3597 0.7867 0.062 Uiso 1 1 calc R . .
C22 C 0.8409(3) 0.3688(2) 0.79195(18) 0.0541(9) Uani 1 1 d . . .
H22 H 0.8544 0.3792 0.8322 0.065 Uiso 1 1 calc R . .
C23 C 0.9117(3) 0.3650(2) 0.75877(18) 0.0531(9) Uani 1 1 d . . .
C24 C 0.8926(3) 0.3492(2) 0.69881(18) 0.0546(9) Uani 1 1 d . . .
H24 H 0.9403 0.3467 0.6769 0.066 Uiso 1 1 calc R . .
C25 C 0.8010(3) 0.3371(2) 0.67183(18) 0.0504(9) Uani 1 1 d . . .
H25 H 0.7874 0.3263 0.6317 0.061 Uiso 1 1 calc R . .
C26 C 1.0727(3) 0.3793(3) 0.75855(18) 0.0559(10) Uani 1 1 d . . .
C27 C 1.0966(3) 0.4440(3) 0.7355(2) 0.0663(12) Uani 1 1 d . . .
H27 H 1.0622 0.4861 0.7390 0.080 Uiso 1 1 calc R . .
C28 C 1.1715(3) 0.4467(2) 0.7072(2) 0.0583(10) Uani 1 1 d . . .
H28 H 1.1872 0.4905 0.6908 0.070 Uiso 1 1 calc R . .
C29 C 1.2243(2) 0.38445(19) 0.70281(15) 0.0422(8) Uani 1 1 d . . .
C30 C 1.1993(3) 0.3196(2) 0.72657(18) 0.0487(8) Uani 1 1 d . . .
H30 H 1.2339 0.2775 0.7235 0.058 Uiso 1 1 calc R . .
C31 C 1.1236(3) 0.3165(2) 0.7547(2) 0.0570(10) Uani 1 1 d . . .
H31 H 1.1071 0.2728 0.7709 0.068 Uiso 1 1 calc R . .
C32 C 1.3047(2) 0.38789(19) 0.67074(17) 0.0453(8) Uani 1 1 d . . .
C33 C 0.6458(2) 0.0956(2) 0.84192(17) 0.0458(8) Uani 1 1 d . . .
C34 C 0.7295(2) 0.09691(18) 0.81259(15) 0.0412(7) Uani 1 1 d . . .
C35 C 0.7741(3) 0.0324(2) 0.8035(2) 0.0602(11) Uani 1 1 d . . .
H35 H 0.7518 -0.0116 0.8156 0.072 Uiso 1 1 calc R . .
C36 C 0.8517(3) 0.0322(2) 0.7764(2) 0.0604(10) Uani 1 1 d . . .
H36 H 0.8821 -0.0114 0.7713 0.072 Uiso 1 1 calc R . .
C37 C 0.8826(2) 0.0964(2) 0.75759(17) 0.0501(9) Uani 1 1 d . . .
C38 C 0.8394(3) 0.1612(2) 0.7652(2) 0.0596(10) Uani 1 1 d . . .
H38 H 0.8613 0.2047 0.7518 0.072 Uiso 1 1 calc R . .
C39 C 0.7623(3) 0.1616(2) 0.79320(18) 0.0509(9) Uani 1 1 d . . .
H39 H 0.7330 0.2055 0.7988 0.061 Uiso 1 1 calc R . .
C40 C 1.0438(3) 0.1101(2) 0.75550(18) 0.0496(9) Uani 1 1 d . . .
C41 C 1.0648(3) 0.1253(2) 0.81492(18) 0.0537(9) Uani 1 1 d . . .
H41 H 1.0185 0.1256 0.8380 0.064 Uiso 1 1 calc R . .
C42 C 1.1558(3) 0.1403(2) 0.83994(18) 0.0521(9) Uani 1 1 d . . .
H42 H 1.1706 0.1505 0.8801 0.063 Uiso 1 1 calc R . .
C43 C 1.2254(2) 0.14016(19) 0.80585(17) 0.0454(8) Uani 1 1 d . . .
C44 C 1.3234(2) 0.15587(19) 0.83338(17) 0.0457(8) Uani 1 1 d . . .
C45 C 1.2028(3) 0.1239(2) 0.74624(18) 0.0498(9) Uani 1 1 d . . .
H45 H 1.2492 0.1224 0.7233 0.060 Uiso 1 1 calc R . .
C46 C 1.1125(3) 0.1099(2) 0.72046(18) 0.0521(9) Uani 1 1 d . . .
H46 H 1.0974 0.1004 0.6802 0.063 Uiso 1 1 calc R . .
C47 C 0.4643(2) 0.3188(2) 0.81247(16) 0.0450(8) Uani 1 1 d . . .
H47 H 0.4360 0.2925 0.7796 0.054 Uiso 1 1 calc R . .
C48 C 0.4743(3) 0.3940(2) 0.80694(17) 0.0511(9) Uani 1 1 d . . .
H48 H 0.4538 0.4171 0.7710 0.061 Uiso 1 1 calc R . .
C49 C 0.5147(3) 0.4333(2) 0.85487(18) 0.0517(9) Uani 1 1 d . . .
H49 H 0.5220 0.4836 0.8521 0.062 Uiso 1 1 calc R . .
C50 C 0.5451(2) 0.3967(2) 0.90861(15) 0.0443(8) Uani 1 1 d . . .
C51 C 0.5337(2) 0.3218(2) 0.91024(15) 0.0411(7) Uani 1 1 d . . .
C52 C 0.5644(2) 0.2805(2) 0.96428(16) 0.0483(9) Uani 1 1 d . . .
C53 C 0.5774(4) 0.1678(3) 1.0095(2) 0.0738(13) Uani 1 1 d . . .
H53 H 0.5670 0.1176 1.0077 0.089 Uiso 1 1 calc R . .
C54 C 0.6210(5) 0.1984(4) 1.0622(2) 0.0947(18) Uani 1 1 d . . .
H54 H 0.6391 0.1689 1.0952 0.114 Uiso 1 1 calc R . .
C55 C 0.6371(4) 0.2715(4) 1.0657(2) 0.0828(15) Uani 1 1 d . . .
H55 H 0.6673 0.2924 1.1007 0.099 Uiso 1 1 calc R . .
C56 C 0.6075(3) 0.3154(3) 1.01560(17) 0.0572(10) Uani 1 1 d . . .
C57 C 0.6201(3) 0.3941(3) 1.01553(17) 0.0586(11) Uani 1 1 d . . .
C58 C 0.5880(3) 0.4349(2) 0.96298(18) 0.0522(9) Uani 1 1 d . . .
C59 C 0.6368(3) 0.5412(3) 1.0114(2) 0.0682(13) Uani 1 1 d . . .
C60 C 0.6711(3) 0.4988(3) 1.0630(2) 0.0739(15) Uani 1 1 d . . .
C61 C 0.7150(4) 0.5381(4) 1.1144(3) 0.097(2) Uani 1 1 d . . .
H61 H 0.7385 0.5131 1.1489 0.116 Uiso 1 1 calc R . .
C62 C 0.6445(3) 0.6178(3) 1.0110(3) 0.0842(17) Uani 1 1 d . . .
H62 H 0.6213 0.6448 0.9773 0.101 Uiso 1 1 calc R . .
C63 C 0.6883(4) 0.6523(4) 1.0627(4) 0.099(2) Uani 1 1 d . . .
H63 H 0.6948 0.7029 1.0636 0.119 Uiso 1 1 calc R . .
C64 C 0.7221(4) 0.6117(5) 1.1123(4) 0.110(3) Uani 1 1 d . . .
H64 H 0.7511 0.6361 1.1460 0.132 Uiso 1 1 calc R . .
O1 O 0.56878(19) 0.33830(16) 0.70669(14) 0.0598(7) Uani 1 1 d . . .
O2 O 0.61050(19) 0.31774(15) 0.62126(13) 0.0556(7) Uani 1 1 d . . .
O1W O 0.4655(3) 0.42757(19) 0.6072(2) 0.1053(15) Uani 1 1 d . . .
O3 O 1.3156(3) 0.44527(19) 0.6441(2) 0.0992(14) Uani 1 1 d . . .
O2W O 0.4849(2) 0.06579(16) 0.91161(16) 0.0695(8) Uani 1 1 d . . .
O4 O 1.35462(18) 0.33288(14) 0.67233(12) 0.0514(6) Uani 1 1 d . . .
O3W O 0.3308(3) -0.0022(3) 0.9363(2) 0.1112(15) Uani 1 1 d . . .
O5 O 0.9990(2) 0.3771(2) 0.78969(13) 0.0709(9) Uani 1 1 d . . .
O4W O 0.7456(6) -0.0106(5) 0.9589(3) 0.105(3) Uani 0.50 1 d P . .
O6 O 0.60398(17) 0.15455(14) 0.84614(12) 0.0497(6) Uani 1 1 d . . .
O5W O 1.2892(9) 0.1630(6) 0.9986(4) 0.126(4) Uani 0.50 1 d P . .
O7 O 0.6207(3) 0.03464(17) 0.8583(2) 0.0963(14) Uani 1 1 d . . .
O6W O 0.5576(10) 0.5345(8) 0.5605(7) 0.082(4) Uani 0.25 1 d PU . .
O8 O 0.95592(18) 0.09507(18) 0.72586(13) 0.0622(8) Uani 1 1 d . . .
O7W O 1.0903(13) 0.1495(10) 0.9955(8) 0.104(5) Uani 0.25 1 d PU . .
O9 O 1.34250(18) 0.17655(15) 0.88705(12) 0.0535(6) Uani 1 1 d . . .
O10 O 1.38700(17) 0.14833(15) 0.80363(12) 0.0536(6) Uani 1 1 d . . .
Ni1 Ni 0.48550(4) 0.17143(3) 0.87964(3) 0.0456(2) Uani 1 1 d . . .
Ni2 Ni 0.46744(4) 0.31942(3) 0.63325(3) 0.0498(2) Uani 1 1 d . . .
N1 N 0.47243(19) 0.20696(17) 0.64721(13) 0.0418(6) Uani 1 1 d . . .
N2 N 0.3930(2) 0.28313(19) 0.55361(15) 0.0550(8) Uani 1 1 d . . .
N3 N 0.3157(3) 0.0627(3) 0.44227(16) 0.0715(11) Uani 1 1 d . . .
N4 N 0.4095(2) -0.0177(2) 0.53973(16) 0.0581(9) Uani 1 1 d . . .
N5 N 0.49333(18) 0.28293(16) 0.86259(12) 0.0408(6) Uani 1 1 d . . .
N6 N 0.5499(2) 0.20786(19) 0.96135(15) 0.0546(8) Uani 1 1 d . . .
N7 N 0.6620(3) 0.4265(3) 1.06477(17) 0.0708(11) Uani 1 1 d . . .
N8 N 0.5944(2) 0.5072(2) 0.96075(17) 0.0610(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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 C12 119.5(3) . . ?
C3 C4 C12 122.5(3) . . ?
N1 C5 C4 123.0(3) . . ?
N1 C5 C6 116.6(3) . . ?
C4 C5 C6 120.4(3) . . ?
N2 C6 C10 123.3(4) . . ?
N2 C6 C5 115.7(3) . . ?
C10 C6 C5 120.9(4) . . ?
N2 C7 C8 122.0(5) . . ?
N2 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C6 C10 C9 117.1(5) . . ?
C6 C10 C11 119.3(4) . . ?
C9 C10 C11 123.6(4) . . ?
N3 C11 C12 121.3(4) . . ?
N3 C11 C10 118.5(4) . . ?
C12 C11 C10 120.2(3) . . ?
N4 C12 C11 122.2(4) . . ?
N4 C12 C4 118.2(4) . . ?
C11 C12 C4 119.6(4) . . ?
N4 C13 C14 119.5(5) . . ?
N4 C13 C18 120.5(5) . . ?
C14 C13 C18 120.0(5) . . ?
C15 C14 C13 118.8(7) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 120.6(7) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 121.8(6) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 120.8(8) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
N3 C18 C17 120.0(6) . . ?
N3 C18 C13 122.0(4) . . ?
C17 C18 C13 118.0(6) . . ?
O1 C19 O2 120.2(4) . . ?
O1 C19 C20 118.8(4) . . ?
O2 C19 C20 120.9(3) . . ?
O1 C19 Ni2 58.2(2) . . ?
O2 C19 Ni2 62.1(2) . . ?
C20 C19 Ni2 176.9(3) . . ?
C25 C20 C21 119.4(4) . . ?
C25 C20 C19 120.8(4) . . ?
C21 C20 C19 119.7(3) . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
O5 C23 C24 124.0(3) . . ?
O5 C23 C22 115.1(4) . . ?
C24 C23 C22 120.9(4) . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C20 C25 C24 120.3(4) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C31 121.2(4) . . ?
C27 C26 O5 119.8(4) . . ?
C31 C26 O5 118.9(4) . . ?
C26 C27 C28 119.7(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 C32 121.1(3) . . ?
C28 C29 C32 119.8(3) . . ?
C31 C30 C29 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C26 118.8(4) . . ?
C30 C31 H31 120.6 . . ?
C26 C31 H31 120.6 . . ?
O3 C32 O4 125.1(3) . . ?
O3 C32 C29 117.3(3) . . ?
O4 C32 C29 117.5(3) . . ?
O6 C33 O7 124.7(3) . . ?
O6 C33 C34 118.1(3) . . ?
O7 C33 C34 117.1(3) . . ?
C39 C34 C35 118.8(3) . . ?
C39 C34 C33 121.1(3) . . ?
C35 C34 C33 120.0(3) . . ?
C34 C35 C36 121.1(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 119.1(4) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 121.4(3) . . ?
C36 C37 O8 118.8(4) . . ?
C38 C37 O8 119.7(4) . . ?
C37 C38 C39 119.5(4) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C34 C39 C38 120.0(3) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
O8 C40 C41 124.1(3) . . ?
O8 C40 C46 114.9(3) . . ?
C41 C40 C46 121.0(4) . . ?
C40 C41 C42 119.1(3) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C43 120.9(4) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C45 C43 C42 119.0(3) . . ?
C45 C43 C44 120.6(3) . . ?
C42 C43 C44 120.4(4) . . ?
O10 C44 O9 120.0(3) . . ?
O10 C44 C43 119.9(3) . . ?
O9 C44 C43 120.1(3) . . ?
O10 C44 Ni1 59.51(19) . 1_655 ?
O9 C44 Ni1 60.70(18) . 1_655 ?
C43 C44 Ni1 175.6(3) . 1_655 ?
C46 C45 C43 120.9(3) . . ?
C46 C45 H45 119.6 . . ?
C43 C45 H45 119.6 . . ?
C45 C46 C40 119.2(4) . . ?
C45 C46 H46 120.4 . . ?
C40 C46 H46 120.4 . . ?
N5 C47 C48 123.0(3) . . ?
N5 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
C49 C48 C47 119.1(4) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C48 C49 C50 119.1(4) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C51 C50 C49 118.3(3) . . ?
C51 C50 C58 118.9(3) . . ?
C49 C50 C58 122.9(4) . . ?
N5 C51 C50 122.5(3) . . ?
N5 C51 C52 116.4(3) . . ?
C50 C51 C52 121.1(3) . . ?
N6 C52 C56 122.6(4) . . ?
N6 C52 C51 116.5(3) . . ?
C56 C52 C51 120.9(4) . . ?
N6 C53 C54 122.1(5) . . ?
N6 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C55 C54 C53 119.9(5) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 119.2(5) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C52 C56 C55 117.5(5) . . ?
C52 C56 C57 119.5(4) . . ?
C55 C56 C57 123.0(4) . . ?
N7 C57 C58 121.5(5) . . ?
N7 C57 C56 118.8(4) . . ?
C58 C57 C56 119.7(3) . . ?
N8 C58 C57 122.6(4) . . ?
N8 C58 C50 117.5(4) . . ?
C57 C58 C50 119.9(4) . . ?
N8 C59 C62 118.1(5) . . ?
N8 C59 C60 120.0(4) . . ?
C62 C59 C60 121.9(5) . . ?
N7 C60 C59 122.7(4) . . ?
N7 C60 C61 120.4(6) . . ?
C59 C60 C61 116.8(6) . . ?
C64 C61 C60 119.8(7) . . ?
C64 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C63 C62 C59 117.9(7) . . ?
C63 C62 H62 121.0 . . ?
C59 C62 H62 121.0 . . ?
C64 C63 C62 120.4(6) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C61 C64 C63 123.1(6) . . ?
C61 C64 H64 118.4 . . ?
C63 C64 H64 118.4 . . ?
C19 O1 Ni2 90.8(3) . . ?
C19 O2 Ni2 86.8(2) . . ?
C32 O4 Ni2 127.4(2) . 1_655 ?
C23 O5 C26 118.3(3) . . ?
C33 O6 Ni1 128.3(2) . . ?
C40 O8 C37 118.4(3) . . ?
C44 O9 Ni1 87.9(2) . 1_655 ?
C44 O10 Ni1 89.6(2) . 1_655 ?
O6 Ni1 N6 96.21(13) . . ?
O6 Ni1 O2W 92.83(11) . . ?
N6 Ni1 O2W 90.44(14) . . ?
O6 Ni1 N5 89.93(11) . . ?
N6 Ni1 N5 79.84(12) . . ?
O2W Ni1 N5 170.13(13) . . ?
O6 Ni1 O10 99.30(11) . 1_455 ?
N6 Ni1 O10 163.75(12) . 1_455 ?
O2W Ni1 O10 93.60(13) . 1_455 ?
N5 Ni1 O10 95.30(11) . 1_455 ?
O6 Ni1 O9 161.47(11) . 1_455 ?
N6 Ni1 O9 102.32(12) . 1_455 ?
O2W Ni1 O9 87.00(11) . 1_455 ?
N5 Ni1 O9 93.38(11) . 1_455 ?
O10 Ni1 O9 62.25(10) 1_455 1_455 ?
O6 Ni1 C44 130.09(12) . 1_455 ?
N6 Ni1 C44 133.67(13) . 1_455 ?
O2W Ni1 C44 88.96(13) . 1_455 ?
N5 Ni1 C44 96.50(11) . 1_455 ?
O10 Ni1 C44 30.91(11) 1_455 1_455 ?
O9 Ni1 C44 31.40(12) 1_455 1_455 ?
O4 Ni2 O1W 92.33(12) 1_455 . ?
O4 Ni2 N2 94.94(13) 1_455 . ?
O1W Ni2 N2 94.14(19) . . ?
O4 Ni2 O1 98.18(11) 1_455 . ?
O1W Ni2 O1 92.77(18) . . ?
N2 Ni2 O1 164.90(12) . . ?
O4 Ni2 N1 93.51(11) 1_455 . ?
O1W Ni2 N1 171.74(16) . . ?
N2 Ni2 N1 79.55(12) . . ?
O1 Ni2 N1 92.18(12) . . ?
O4 Ni2 O2 160.22(12) 1_455 . ?
O1W Ni2 O2 86.66(13) . . ?
N2 Ni2 O2 104.84(12) . . ?
O1 Ni2 O2 62.19(11) . . ?
N1 Ni2 O2 89.81(11) . . ?
O4 Ni2 C19 129.17(13) 1_455 . ?
O1W Ni2 C19 89.50(16) . . ?
N2 Ni2 C19 135.59(13) . . ?
O1 Ni2 C19 31.04(12) . . ?
N1 Ni2 C19 91.34(12) . . ?
O2 Ni2 C19 31.15(12) . . ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Ni2 128.5(2) . . ?
C5 N1 Ni2 113.2(2) . . ?
C7 N2 C6 118.0(4) . . ?
C7 N2 Ni2 127.7(4) . . ?
C6 N2 Ni2 114.3(2) . . ?
C11 N3 C18 116.7(4) . . ?
C12 N4 C13 117.1(4) . . ?
C47 N5 C51 118.1(3) . . ?
C47 N5 Ni1 128.8(2) . . ?
C51 N5 Ni1 113.1(2) . . ?
C53 N6 C52 118.7(4) . . ?
C53 N6 Ni1 127.2(3) . . ?
C52 N6 Ni1 114.1(2) . . ?
C57 N7 C60 116.8(5) . . ?
C58 N8 C59 116.4(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
C1 N1 1.323(5) . ?
C1 C2 1.385(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(5) . ?
C4 C12 1.460(5) . ?
C5 N1 1.355(5) . ?
C5 C6 1.461(5) . ?
C6 N2 1.350(5) . ?
C6 C10 1.389(6) . ?
C7 N2 1.328(6) . ?
C7 C8 1.400(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.348(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.403(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.450(7) . ?
C11 N3 1.334(5) . ?
C11 C12 1.427(6) . ?
C12 N4 1.325(5) . ?
C13 N4 1.349(6) . ?
C13 C14 1.410(8) . ?
C13 C18 1.428(8) . ?
C14 C15 1.377(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.403(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.323(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.420(7) . ?
C17 H17 0.9300 . ?
C18 N3 1.344(8) . ?
C19 O1 1.258(5) . ?
C19 O2 1.264(5) . ?
C19 C20 1.487(6) . ?
C19 Ni2 2.440(4) . ?
C20 C25 1.391(5) . ?
C20 C21 1.391(6) . ?
C21 C22 1.376(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.391(5) . ?
C22 H22 0.9300 . ?
C23 O5 1.367(5) . ?
C23 C24 1.387(6) . ?
C24 C25 1.394(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.367(7) . ?
C26 C31 1.380(6) . ?
C26 O5 1.396(5) . ?
C27 C28 1.370(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(5) . ?
C29 C32 1.495(5) . ?
C30 C31 1.378(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O3 1.238(5) . ?
C32 O4 1.240(4) . ?
C33 O6 1.251(4) . ?
C33 O7 1.252(5) . ?
C33 C34 1.497(5) . ?
C34 C39 1.379(5) . ?
C34 C35 1.382(5) . ?
C35 C36 1.385(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.355(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.370(6) . ?
C37 O8 1.398(4) . ?
C38 C39 1.392(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 O8 1.374(5) . ?
C40 C41 1.375(6) . ?
C40 C46 1.393(5) . ?
C41 C42 1.384(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.389(5) . ?
C42 H42 0.9300 . ?
C43 C45 1.384(6) . ?
C43 C44 1.491(5) . ?
C44 O10 1.255(4) . ?
C44 O9 1.274(5) . ?
C44 Ni1 2.443(4) 1_655 ?
C45 C46 1.376(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 N5 1.329(5) . ?
C47 C48 1.390(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.360(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.406(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.382(5) . ?
C50 C58 1.473(5) . ?
C51 N5 1.352(4) . ?
C51 C52 1.456(5) . ?
C52 N6 1.345(5) . ?
C52 C56 1.391(6) . ?
C53 N6 1.329(6) . ?
C53 C54 1.385(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.357(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.407(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.451(7) . ?
C57 N7 1.328(5) . ?
C57 C58 1.428(6) . ?
C58 N8 1.325(6) . ?
C59 N8 1.370(6) . ?
C59 C62 1.405(8) . ?
C59 C60 1.432(8) . ?
C60 N7 1.330(7) . ?
C60 C61 1.435(7) . ?
C61 C64 1.350(11) . ?
C61 H61 0.9300 . ?
C62 C63 1.398(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.377(11) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
O1 Ni2 2.073(3) . ?
O2 Ni2 2.160(3) . ?
O1W Ni2 2.064(3) . ?
O2W Ni1 2.067(3) . ?
O4 Ni2 2.027(3) 1_655 ?
O6 Ni1 2.040(3) . ?
O9 Ni1 2.132(3) 1_655 ?
O10 Ni1 2.105(3) 1_655 ?
Ni1 N6 2.060(3) . ?
Ni1 N5 2.082(3) . ?
Ni1 O10 2.105(3) 1_455 ?
Ni1 O9 2.132(3) 1_455 ?
Ni1 C44 2.443(4) 1_455 ?
Ni2 O4 2.027(3) 1_455 ?
Ni2 N2 2.069(4) . ?
Ni2 N1 2.080(3) . ?
