#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/98/2219856.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2219856
loop_
_publ_author_name
'Monim-ul-Mehboob, Muhammad'
'Tufail, Muhammad'
'Altaf, Muhammad'
'Stoeckli-Evans, Helen'
'Ahmad, Saeed'
'Iftikhar, Syed Hassan'
_publ_section_title
;
 Bis[tris(1,10-phenanthroline)nickel(II)] tris[dicyanidoargentate(I)]
 nitrate 4.2-hydrate
;
_journal_coeditor_code           HB2786
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1379
_journal_page_last               m1380
_journal_paper_doi               10.1107/S1600536808031413
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ni (C12 H8 N2)3]2 [Ag (C N)2]3 (N O3), 4.2H2 O'
_chemical_formula_moiety
'2(C36 H24 N6 Ni 2+), 3(C2 Ag N2 -), N O3 -, 4.2(H2 O)'
_chemical_formula_sum            'C78 H56.4 Ag3 N19 Ni2 O7.2'
_chemical_formula_weight         1816.05
_chemical_name_systematic
;
Bis[tris(1,10-phenanthroline)nickel(II)] tris[dicyanidoargentate(I)] nitrate
4.2-hydrate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.2738(7)
_cell_length_b                   16.2738(7)
_cell_length_c                   46.398(2)
_cell_measurement_reflns_used    29311
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      1.69
_cell_volume                     10641.6(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2006)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2006)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and Mercury (Macrae et al.,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       'φ and ω'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            28787
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULscanABS in PLATON; Spek, 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.801
_refine_ls_extinction_coef       0.00026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0310
_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)+(0.0528P)²+11.6906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                5514
_reflns_number_total             6400
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2786.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C78 H56.40 Ag3 N19 Ni2 O7.20'
_cod_database_code               2219856
_cod_database_fobs_code          2219856
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 1/3+x,2/3+y,2/3+z
8 1/3-y,2/3+x-y,2/3+z
9 1/3-x+y,2/3-x,2/3+z
10 1/3-x,2/3-y,2/3-z
11 1/3+y,2/3-x+y,2/3-z
12 1/3+x-y,2/3+x,2/3-z
13 2/3+x,1/3+y,1/3+z
14 2/3-y,1/3+x-y,1/3+z
15 2/3-x+y,1/3-x,1/3+z
16 2/3-x,1/3-y,1/3-z
17 2/3+y,1/3-x+y,1/3-z
18 2/3+x-y,1/3+x,1/3-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ni Ni1 0.66667 0.33333 0.097600(10) 0.02190(10) Uani . . 1.000
N N1 0.55774(12) 0.22921(12) 0.12273(3) 0.0263(4) Uani . . 1.000
N N2 0.54772(11) 0.30552(11) 0.07265(3) 0.0236(4) Uani . . 1.000
C C1 0.56354(16) 0.19654(16) 0.14863(4) 0.0331(6) Uani . . 1.000
C C2 0.48349(18) 0.13805(16) 0.16522(5) 0.0366(6) Uani . . 1.000
C C3 0.39524(17) 0.10971(15) 0.15449(5) 0.0343(6) Uani . . 1.000
C C4 0.38610(15) 0.13989(14) 0.12682(4) 0.0293(5) Uani . . 1.000
C C5 0.29696(16) 0.11155(16) 0.11340(5) 0.0359(6) Uani . . 1.000
C C6 0.29168(15) 0.14076(16) 0.08686(5) 0.0358(6) Uani . . 1.000
C C7 0.37639(14) 0.20643(14) 0.07144(4) 0.0284(5) Uani . . 1.000
C C8 0.37537(15) 0.24171(16) 0.04399(5) 0.0338(6) Uani . . 1.000
C C9 0.45898(16) 0.30945(17) 0.03200(4) 0.0339(6) Uani . . 1.000
C C10 0.54358(15) 0.34083(15) 0.04711(4) 0.0290(5) Uani . . 1.000
C C11 0.46468(13) 0.23886(13) 0.08459(4) 0.0235(5) Uani . . 1.000
C C12 0.47022(14) 0.20149(13) 0.11212(4) 0.0242(5) Uani . . 1.000
Ni Ni2 0.33333 0.66667 0.081880(10) 0.01860(10) Uani . . 1.000
N N3 0.23944(10) 0.54770(11) 0.10601(3) 0.0211(4) Uani . . 1.000
N N4 0.33131(11) 0.55851(11) 0.05706(3) 0.0211(4) Uani . . 1.000
C C13 0.19556(13) 0.54382(14) 0.13060(4) 0.0254(5) Uani . . 1.000
C C14 0.13796(14) 0.45900(15) 0.14521(4) 0.0294(5) Uani . . 1.000
C C15 0.12376(14) 0.37531(14) 0.13348(4) 0.0285(5) Uani . . 1.000
C C16 0.16541(13) 0.37618(14) 0.10678(4) 0.0253(5) Uani . . 1.000
C C17 0.14959(15) 0.29206(14) 0.09207(4) 0.0302(6) Uani . . 1.000
C C18 0.18904(15) 0.29717(14) 0.06616(4) 0.0298(5) Uani . . 1.000
C C19 0.25180(14) 0.38706(13) 0.05303(4) 0.0253(5) Uani . . 1.000
C C20 0.29664(16) 0.39689(15) 0.02637(4) 0.0297(6) Uani . . 1.000
C C21 0.35881(16) 0.48563(15) 0.01624(4) 0.0307(6) Uani . . 1.000
C C22 0.37553(14) 0.56505(14) 0.03227(4) 0.0269(5) Uani . . 1.000
C C23 0.27092(12) 0.47077(12) 0.06744(4) 0.0205(4) Uani . . 1.000
C C24 0.22410(12) 0.46493(12) 0.09427(4) 0.0207(4) Uani . . 1.000
O O2W 0.043(2) 0.0466(16) 0.0515(3) 0.128(12) Uani . . 0.200
O O3W 0.1111(11) 0.0799(8) 0.0346(3) 0.080(5) Uani . . 0.200
Ag Ag1 -0.001550(10) 0.474230(10) 0.080790(10) 0.03520(10) Uani . . 1.000
N N5 -0.0135(2) 0.6044(2) 0.12942(5) 0.0638(10) Uani . . 1.000
N N6 0.02865(18) 0.34982(19) 0.03319(4) 0.0486(7) Uani . . 1.000
C C25 -0.01043(19) 0.5588(2) 0.11172(5) 0.0432(8) Uani . . 1.000
C C26 0.01549(17) 0.39317(18) 0.05002(5) 0.0370(7) Uani . . 1.000
O O1 0.0012(2) 0.07445(19) 0.12175(8) 0.0961(13) Uani . . 1.000
N N7 0.00000 0.00000 0.12009(8) 0.0415(8) Uani . . 1.000
O O1WA 0.0227(2) 0.1884(2) 0.00412(7) 0.0713(11) Uani . . 0.850
O O1WB -0.0212(12) 0.1577(12) 0.0217(4) 0.067(6) Uani . . 0.150
H H1 0.62440 0.21370 0.15610 0.0400 Uiso calc R 1.000
H H2 0.49050 0.11820 0.18390 0.0440 Uiso calc R 1.000
H H3 0.34040 0.07000 0.16560 0.0410 Uiso calc R 1.000
H H5 0.24010 0.07100 0.12350 0.0430 Uiso calc R 1.000
H H6 0.23140 0.11800 0.07810 0.0430 Uiso calc R 1.000
H H8 0.31730 0.21890 0.03380 0.0410 Uiso calc R 1.000
H H9 0.45930 0.33490 0.01350 0.0410 Uiso calc R 1.000
H H10 0.60070 0.38950 0.03880 0.0350 Uiso calc R 1.000
H H13 0.20380 0.60120 0.13860 0.0300 Uiso calc R 1.000
H H14 0.10900 0.45910 0.16300 0.0350 Uiso calc R 1.000
H H15 0.08600 0.31710 0.14330 0.0340 Uiso calc R 1.000
H H17 0.11070 0.23180 0.10070 0.0360 Uiso calc R 1.000
H H18 0.17510 0.24030 0.05640 0.0360 Uiso calc R 1.000
H H20 0.28390 0.34230 0.01550 0.0360 Uiso calc R 1.000
H H21 0.39040 0.49320 -0.00160 0.0370 Uiso calc R 1.000
H H22 0.42020 0.62620 0.02520 0.0320 Uiso calc R 1.000
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'
Ag Ag -0.8971 1.1015 '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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C25 Ag1 C26 . . 176.78(13) no
N1 Ni1 N2 . . 79.41(7) no
N1 Ni1 N2 . 2_655 97.46(7) no
N1 Ni1 N1 . 3_665 91.91(7) no
N1 Ni1 N2 . 3_665 167.39(9) no
N1 Ni1 N2 2_655 . 167.39(8) no
N2 Ni1 N2 . 2_655 92.56(7) no
N1 Ni1 N2 3_665 . 97.46(9) no
N1 Ni1 N1 . 2_655 91.91(8) no
N1 Ni1 N2 2_655 2_655 79.41(8) no
N1 Ni1 N1 2_655 3_665 91.91(9) no
N1 Ni1 N2 2_655 3_665 97.46(9) no
N1 Ni1 N2 3_665 2_655 167.39(10) no
N2 Ni1 N2 2_655 3_665 92.56(8) no
N1 Ni1 N2 3_665 3_665 79.41(7) no
N2 Ni1 N2 . 3_665 92.56(8) no
N3 Ni2 N4 . 3_565 94.73(7) no
N4 Ni2 N4 . 2_665 92.55(7) no
N3 Ni2 N4 3_565 . 169.48(8) no
N4 Ni2 N4 . 3_565 92.55(7) no
N3 Ni2 N4 2_665 2_665 79.56(7) no
N3 Ni2 N3 2_665 3_565 94.05(8) no
N3 Ni2 N4 2_665 3_565 169.48(7) no
N3 Ni2 N4 2_665 . 94.73(7) no
N4 Ni2 N4 2_665 3_565 92.55(7) no
N3 Ni2 N4 3_565 3_565 79.56(8) no
N3 Ni2 N4 . . 79.56(6) no
N3 Ni2 N3 . 2_665 94.05(7) no
N3 Ni2 N4 . 2_665 169.48(8) no
N3 Ni2 N3 . 3_565 94.05(6) no
N3 Ni2 N4 3_565 2_665 94.73(7) no
O2W O2W O2W 2_555 3_555 60(3) no
O2W O2W O3W 2_555 . 140.5(17) no
O2W O2W O3W 3_555 . 109(3) no
Ni1 N1 C1 . . 128.62(17) no
C1 N1 C12 . . 117.80(19) no
Ni1 N1 C12 . . 113.07(12) no
Ni1 N2 C10 . . 129.53(16) no
Ni1 N2 C11 . . 112.89(12) no
C10 N2 C11 . . 117.54(19) no
Ni2 N3 C24 . . 113.01(12) no
C13 N3 C24 . . 118.01(16) no
Ni2 N3 C13 . . 128.98(13) no
C22 N4 C23 . . 118.00(16) no
Ni2 N4 C23 . . 112.93(12) no
Ni2 N4 C22 . . 128.90(13) no
O1 N7 O1 2_555 3_555 119.6(2) no
O1 N7 O1 . 3_555 119.6(2) no
O1 N7 O1 . 2_555 119.6(3) no
N1 C1 C2 . . 122.6(2) no
C1 C2 C3 . . 119.6(2) no
C2 C3 C4 . . 119.4(2) no
C3 C4 C12 . . 117.2(2) no
C3 C4 C5 . . 123.5(2) no
C5 C4 C12 . . 119.31(19) no
C4 C5 C6 . . 121.5(2) no
C5 C6 C7 . . 120.8(2) no
C6 C7 C8 . . 123.5(2) no
C8 C7 C11 . . 117.5(2) no
C6 C7 C11 . . 118.95(18) no
C7 C8 C9 . . 119.3(2) no
C8 C9 C10 . . 119.5(2) no
N2 C10 C9 . . 122.9(2) no
N2 C11 C12 . . 116.93(19) no
N2 C11 C7 . . 123.20(17) no
C7 C11 C12 . . 119.87(19) no
C4 C12 C11 . . 119.3(2) no
N1 C12 C11 . . 117.42(18) no
N1 C12 C4 . . 123.30(18) no
C2 C1 H1 . . 119.00 no
N1 C1 H1 . . 119.00 no
C3 C2 H2 . . 120.00 no
C1 C2 H2 . . 120.00 no
C2 C3 H3 . . 120.00 no
C4 C3 H3 . . 120.00 no
C6 C5 H5 . . 119.00 no
C4 C5 H5 . . 119.00 no
C7 C6 H6 . . 120.00 no
C5 C6 H6 . . 120.00 no
C9 C8 H8 . . 120.00 no
C7 C8 H8 . . 120.00 no
C8 C9 H9 . . 120.00 no
C10 C9 H9 . . 120.00 no
C9 C10 H10 . . 118.00 no
N2 C10 H10 . . 119.00 no
N3 C13 C14 . . 122.84(18) no
C13 C14 C15 . . 118.97(19) no
C14 C15 C16 . . 119.77(18) no
C15 C16 C17 . . 123.61(18) no
C15 C16 C24 . . 116.88(18) no
C17 C16 C24 . . 119.51(18) no
C16 C17 C18 . . 120.94(18) no
C17 C18 C19 . . 121.10(18) no
C20 C19 C23 . . 117.26(17) no
C18 C19 C23 . . 119.06(18) no
C18 C19 C20 . . 123.68(18) no
C19 C20 C21 . . 119.42(19) no
C20 C21 C22 . . 119.6(2) no
N4 C22 C21 . . 122.61(18) no
N4 C23 C24 . . 117.32(16) no
C19 C23 C24 . . 119.65(16) no
N4 C23 C19 . . 123.03(18) no
N3 C24 C23 . . 117.01(15) no
N3 C24 C16 . . 123.43(18) no
C16 C24 C23 . . 119.56(16) no
N3 C13 H13 . . 119.00 no
C14 C13 H13 . . 118.00 no
C15 C14 H14 . . 120.00 no
C13 C14 H14 . . 121.00 no
C14 C15 H15 . . 120.00 no
C16 C15 H15 . . 120.00 no
C16 C17 H17 . . 120.00 no
C18 C17 H17 . . 119.00 no
C19 C18 H18 . . 119.00 no
C17 C18 H18 . . 119.00 no
C21 C20 H20 . . 120.00 no
C19 C20 H20 . . 120.00 no
C22 C21 H21 . . 120.00 no
C20 C21 H21 . . 120.00 no
N4 C22 H22 . . 119.00 no
C21 C22 H22 . . 119.00 no
Ag1 C25 N5 . . 177.4(3) no
Ag1 C26 N6 . . 177.3(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 C25 . 2.043(3) y
Ag1 C26 . 2.055(3) y
Ni1 N1 2_655 2.090(2) no
Ni1 N2 2_655 2.101(2) no
Ni1 N1 3_665 2.0903(19) no
Ni1 N2 3_665 2.1014(16) no
Ni1 N1 . 2.0903(17) y
Ni1 N2 . 2.1014(18) y
Ni2 N4 3_565 2.090(2) no
Ni2 N4 . 2.0898(16) y
Ni2 N4 2_665 2.090(2) no
Ni2 N3 . 2.0925(15) y
Ni2 N3 3_565 2.0925(19) no
Ni2 N3 2_665 2.092(2) no
O2W O2W 2_555 1.27(5) no
O2W O2W 3_555 1.27(4) no
O2W O3W . 1.24(3) no
O1 N7 . 1.204(3) no
N1 C1 . 1.336(3) no
N1 C12 . 1.354(3) no
N2 C11 . 1.358(3) no
N2 C10 . 1.333(2) no
N3 C24 . 1.355(2) no
N3 C13 . 1.331(3) no
N4 C23 . 1.354(2) no
N4 C22 . 1.333(3) no
N5 C25 . 1.125(4) no
N6 C26 . 1.142(4) no
C1 C2 . 1.398(4) no
C2 C3 . 1.364(4) no
C3 C4 . 1.409(3) no
C4 C5 . 1.427(4) no
C4 C12 . 1.404(3) no
C5 C6 . 1.338(3) no
C6 C7 . 1.443(3) no
C7 C8 . 1.401(3) no
C7 C11 . 1.399(3) no
C8 C9 . 1.370(4) no
C9 C10 . 1.395(4) no
C11 C12 . 1.437(3) no
C1 H1 . 0.9500 no
C2 H2 . 0.9500 no
C3 H3 . 0.9500 no
C5 H5 . 0.9500 no
C6 H6 . 0.9500 no
C8 H8 . 0.9500 no
C9 H9 . 0.9500 no
C10 H10 . 0.9500 no
C13 C14 . 1.396(3) no
C14 C15 . 1.375(3) no
C15 C16 . 1.409(3) no
C16 C17 . 1.433(3) no
C16 C24 . 1.399(3) no
C17 C18 . 1.346(3) no
C18 C19 . 1.435(3) no
C19 C20 . 1.404(3) no
C19 C23 . 1.406(3) no
C20 C21 . 1.367(3) no
C21 C22 . 1.395(3) no
C23 C24 . 1.438(3) no
C13 H13 . 0.9500 no
C14 H14 . 0.9500 no
C15 H15 . 0.9500 no
C17 H17 . 0.9500 no
C18 H18 . 0.9500 no
C20 H20 . 0.9500 no
C21 H21 . 0.9500 no
C22 H22 . 0.9500 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ag1 Ni2 4.7375(3) . no
Ag1 Ni1 4.7580(3) 2_555 no
Ag1 Ni2 4.7375(3) . no
Ag1 Ni2 4.7375(3) . no
Ni1 Ag1 4.7580(3) 1_655 no
Ni1 Ag1 4.7580(3) 2_665 no
Ni1 Ag1 4.7580(3) 3_555 no
Ni2 Ag1 4.7375(2) 3_565 no
Ni2 Ag1 4.7375(3) 2_665 no
Ni2 Ag1 4.7375(3) . no
O1WA N6 2.911(4) . no
O1WA O1WA 2.924(5) 5_555 no
O1WB N6 2.860(18) . no
O2W N7 3.265(15) . no
O2W N7 3.265(15) . no
O2W N7 3.265(15) . no
O2W O3W 2.36(3) 3_555 no
O3W O3W 2.80(3) 2_555 no
O3W O3W 2.80(2) 3_555 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3 H3 N5 17_445 0.95 2.45 3.284(4) 147 y
C5 H5 O1 3_555 0.95 2.36 3.176(5) 144 y
C8 H8 O1WA 5_555 0.95 2.54 3.465(4) 166 y
C17 H17 O1 . 0.95 2.47 3.423(4) 177 y
C20 H20 N6 5_555 0.95 2.60 3.312(3) 132 y
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
N2 Ni1 N1 C1 . -175.0(2) no
N2 Ni1 N1 C12 . -3.53(14) no
N1 Ni1 N1 C1 2_655 14.2(2) no
N1 Ni1 N1 C12 2_655 -174.32(15) no
N2 Ni1 N1 C1 2_655 93.8(2) no
N2 Ni1 N1 C12 2_655 -94.76(15) no
N1 Ni1 N1 C1 3_665 -77.8(2) no
N1 Ni1 N1 C12 3_665 93.70(15) no
N1 Ni1 N2 C10 . -176.73(19) no
N1 Ni1 N2 C11 . 0.57(13) no
N2 Ni1 N2 C10 2_655 -79.62(19) no
N2 Ni1 N2 C11 2_655 97.68(14) no
N1 Ni1 N2 C10 3_665 92.71(18) no
N1 Ni1 N2 C11 3_665 -89.99(14) no
N2 Ni1 N2 C10 3_665 13.06(19) no
N2 Ni1 N2 C11 3_665 -169.63(14) no
N3 Ni2 N4 C23 . 2.76(14) no
N3 Ni2 N4 C22 2_665 -88.9(2) no
N3 Ni2 N4 C23 2_665 96.01(15) no
N4 Ni2 N4 C22 2_665 -9.1(2) no
N4 Ni2 N4 C23 2_665 175.74(15) no
N4 Ni2 N4 C22 3_565 83.6(2) no
N4 Ni2 N3 C13 . 178.8(2) no
N4 Ni2 N3 C24 . -0.55(14) no
N3 Ni2 N3 C13 2_665 84.70(19) no
N3 Ni2 N3 C24 2_665 -94.62(15) no
N3 Ni2 N3 C13 3_565 -9.7(2) no
N3 Ni2 N3 C24 3_565 171.03(15) no
N4 Ni2 N3 C13 3_565 -89.50(19) no
N4 Ni2 N3 C24 3_565 91.19(15) no
N3 Ni2 N4 C22 . 177.9(2) no
N4 Ni2 N4 C23 3_565 -91.59(15) no
C12 N1 C1 C2 . -2.1(3) no
Ni1 N1 C12 C4 . -173.11(16) no
Ni1 N1 C1 C2 . 169.10(17) no
C1 N1 C12 C4 . -0.6(3) no
C1 N1 C12 C11 . 178.46(19) no
Ni1 N1 C12 C11 . 6.0(2) no
Ni1 N2 C10 C9 . 174.54(17) no
C11 N2 C10 C9 . -2.7(3) no
Ni1 N2 C11 C7 . -177.83(16) no
Ni1 N2 C11 C12 . 2.4(2) no
C10 N2 C11 C7 . -0.2(3) no
C10 N2 C11 C12 . -179.97(18) no
C13 N3 C24 C23 . 178.91(19) no
Ni2 N3 C24 C16 . 178.82(17) no
Ni2 N3 C13 C14 . -176.67(17) no
C24 N3 C13 C14 . 2.6(3) no
Ni2 N3 C24 C23 . -1.7(2) no
C13 N3 C24 C16 . -0.6(3) no
C23 N4 C22 C21 . 2.8(3) no
Ni2 N4 C22 C21 . -172.11(18) no
C22 N4 C23 C19 . -1.2(3) no
Ni2 N4 C23 C19 . 174.54(17) no
Ni2 N4 C23 C24 . -4.6(2) no
C22 N4 C23 C24 . 179.7(2) no
N1 C1 C2 C3 . 2.4(4) no
C1 C2 C3 C4 . 0.0(4) no
C2 C3 C4 C5 . 177.9(2) no
C2 C3 C4 C12 . -2.4(3) no
C3 C4 C12 N1 . 2.8(3) no
C3 C4 C12 C11 . -176.24(19) no
C5 C4 C12 N1 . -177.5(2) no
C3 C4 C5 C6 . -178.9(2) no
C12 C4 C5 C6 . 1.4(3) no
C5 C4 C12 C11 . 3.5(3) no
C4 C5 C6 C7 . -3.4(4) no
C5 C6 C7 C8 . -178.1(2) no
C5 C6 C7 C11 . 0.4(3) no
C11 C7 C8 C9 . -3.6(3) no
C6 C7 C11 N2 . -175.3(2) no
C6 C7 C8 C9 . 174.9(2) no
C6 C7 C11 C12 . 4.5(3) no
C8 C7 C11 N2 . 3.3(3) no
C8 C7 C11 C12 . -176.9(2) no
C7 C8 C9 C10 . 1.1(4) no
C8 C9 C10 N2 . 2.3(4) no
C7 C11 C12 N1 . 174.50(19) no
C7 C11 C12 C4 . -6.4(3) no
N2 C11 C12 C4 . 173.41(18) no
N2 C11 C12 N1 . -5.7(3) no
N3 C13 C14 C15 . -1.6(4) no
C13 C14 C15 C16 . -1.5(4) no
C14 C15 C16 C17 . -175.9(2) no
C14 C15 C16 C24 . 3.3(3) no
C15 C16 C17 C18 . 177.9(2) no
C24 C16 C17 C18 . -1.2(4) no
C15 C16 C24 N3 . -2.3(3) no
C15 C16 C24 C23 . 178.2(2) no
C17 C16 C24 N3 . 176.9(2) no
C17 C16 C24 C23 . -2.6(3) no
C16 C17 C18 C19 . 3.0(4) no
C17 C18 C19 C20 . 178.6(3) no
C17 C18 C19 C23 . -0.9(4) no
C18 C19 C20 C21 . -176.9(2) no
C23 C19 C20 C21 . 2.6(4) no
C18 C19 C23 N4 . 178.0(2) no
C18 C19 C23 C24 . -2.9(3) no
C20 C19 C23 N4 . -1.5(3) no
C20 C19 C23 C24 . 177.6(2) no
C19 C20 C21 C22 . -1.1(4) no
C20 C21 C22 N4 . -1.7(4) no
N4 C23 C24 N3 . 4.3(3) no
N4 C23 C24 C16 . -176.2(2) no
C19 C23 C24 N3 . -174.9(2) no
C19 C23 C24 C16 . 4.7(3) no
