#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:23:22 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179662 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/15/4511551.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_4511551
loop_
_publ_author_name
'Han, Zheng-Bo'
'Cheng, Xiao-Ning'
'Chen, Xiao-Ming'
_publ_section_title
;
 Effect of the Size of Aromatic Chelate Ligands on the Frameworks of Metal
 Dicarboxylate Polymers:  From Helical Chains to 2-D Networks
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              695
_journal_paper_doi               10.1021/cg049834+
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C56 H38 N8 Ni2 O13'
_chemical_formula_weight         1148.36
_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                 110.772(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2122(14)
_cell_length_b                   16.0154(14)
_cell_length_c                   20.1031(16)
_cell_measurement_temperature    293(2)
_cell_volume                     4880.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28966
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.9507
_exptl_absorpt_correction_T_min  0.8618
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         11248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0795P)²+1.8257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                8507
_reflns_number_total             11248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049834%2Bsi20040810_114611.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4511551
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
Ni1 Ni 0.33441(2) 0.09164(2) 0.23101(2) 0.01566(11) Uani 1 1 d .
Ni2 Ni 0.33543(2) 0.15562(2) 0.06686(2) 0.01522(11) Uani 1 1 d .
C1 C 0.1368(2) 0.1143(2) 0.19098(18) 0.0213(7) Uani 1 1 d .
C2 C 0.0574(2) 0.0989(2) 0.21127(18) 0.0233(7) Uani 1 1 d .
C3 C 0.0005(2) 0.1634(2) 0.2098(2) 0.0319(9) Uani 1 1 d .
H3A H 0.0066 0.2144 0.1901 0.038 Uiso 1 1 calc R
C4 C -0.0663(2) 0.1527(3) 0.2379(2) 0.0395(10) Uani 1 1 d .
H4A H -0.1038 0.1966 0.2380 0.047 Uiso 1 1 calc R
C5 C -0.0757(2) 0.0766(3) 0.2651(2) 0.0371(10) Uani 1 1 d .
C6 C -0.0226(2) 0.0093(3) 0.2631(2) 0.0377(10) Uani 1 1 d .
H6A H -0.0320 -0.0430 0.2793 0.045 Uiso 1 1 calc R
C7 C 0.0443(2) 0.0214(2) 0.2367(2) 0.0307(8) Uani 1 1 d .
H7A H 0.0811 -0.0229 0.2360 0.037 Uiso 1 1 calc R
C8 C -0.2206(2) 0.0844(3) 0.2742(2) 0.0330(9) Uani 1 1 d .
C9 C -0.2631(2) 0.0920(2) 0.3220(2) 0.0307(9) Uani 1 1 d .
H9A H -0.2312 0.0890 0.3706 0.037 Uiso 1 1 calc R
C10 C -0.3538(2) 0.1040(2) 0.29785(18) 0.0232(7) Uani 1 1 d .
H10A H -0.3824 0.1086 0.3304 0.028 Uiso 1 1 calc R
C11 C -0.4021(2) 0.10923(19) 0.22566(17) 0.0183(6) Uani 1 1 d .
C12 C -0.3571(2) 0.1049(2) 0.17827(18) 0.0238(7) Uani 1 1 d .
H12A H -0.3884 0.1106 0.1298 0.029 Uiso 1 1 calc R
C13 C -0.2669(2) 0.0922(2) 0.2017(2) 0.0308(9) Uani 1 1 d .
H13A H -0.2378 0.0890 0.1694 0.037 Uiso 1 1 calc R
C14 C -0.5011(2) 0.11726(19) 0.19947(17) 0.0173(6) Uani 1 1 d .
C15 C 0.3713(2) -0.0696(2) 0.32033(19) 0.0243(7) Uani 1 1 d .
H15A H 0.3662 -0.0971 0.2783 0.029 Uiso 1 1 calc R
C16 C 0.3858(2) -0.1171(2) 0.38168(19) 0.0271(8) Uani 1 1 d .
H16A H 0.3897 -0.1750 0.3803 0.033 Uiso 1 1 calc R
C17 C 0.3941(2) -0.0773(2) 0.44384(19) 0.0280(8) Uani 1 1 d .
H17A H 0.4049 -0.1078 0.4854 0.034 Uiso 1 1 calc R
C18 C 0.3862(2) 0.0102(2) 0.44451(17) 0.0226(7) Uani 1 1 d .
C19 C 0.3904(2) 0.0567(2) 0.50744(18) 0.0251(7) Uani 1 1 d .
C20 C 0.4090(3) 0.0595(3) 0.6249(2) 0.0415(10) Uani 1 1 d .
H20A H 0.4205 0.0332 0.6686 0.050 Uiso 1 1 calc R
C21 C 0.3950(3) 0.1455(3) 0.6202(2) 0.0364(9) Uani 1 1 d .
H21A H 0.3961 0.1742 0.6607 0.044 Uiso 1 1 calc R
C22 C 0.3785(2) 0.1438(2) 0.50402(18) 0.0232(7) Uani 1 1 d .
C23 C 0.3625(2) 0.1875(2) 0.43726(18) 0.0215(7) Uani 1 1 d .
C24 C 0.3491(2) 0.2740(2) 0.43015(19) 0.0254(7) Uani 1 1 d .
H24A H 0.3512 0.3063 0.4692 0.030 Uiso 1 1 calc R
C25 C 0.3328(2) 0.3106(2) 0.3649(2) 0.0288(8) Uani 1 1 d .
H25A H 0.3239 0.3679 0.3593 0.035 Uiso 1 1 calc R
C26 C 0.3297(2) 0.2613(2) 0.30753(19) 0.0262(8) Uani 1 1 d .
H26A H 0.3185 0.2870 0.2637 0.031 Uiso 1 1 calc R
C27 C 0.35876(19) 0.1424(2) 0.37677(17) 0.0191(7) Uani 1 1 d .
C28 C 0.3713(2) 0.0524(2) 0.38076(17) 0.0191(7) Uani 1 1 d .
C29 C 0.3540(2) 0.3370(2) 0.09949(18) 0.0209(7) Uani 1 1 d .
C30 C 0.3590(2) 0.42472(19) 0.07421(17) 0.0198(7) Uani 1 1 d .
C31 C 0.3289(2) 0.4909(2) 0.10361(17) 0.0209(7) Uani 1 1 d .
H31A H 0.3053 0.4805 0.1387 0.025 Uiso 1 1 calc R
C32 C 0.3333(2) 0.5723(2) 0.08186(17) 0.0215(7) Uani 1 1 d .
H32A H 0.3125 0.6162 0.1019 0.026 Uiso 1 1 calc R
C33 C 0.3686(2) 0.5872(2) 0.03040(18) 0.0230(7) Uani 1 1 d .
C34 C 0.3975(2) 0.5216(2) -0.00136(18) 0.0246(7) Uani 1 1 d .
H34A H 0.4200 0.5320 -0.0372 0.030 Uiso 1 1 calc R
C35 C 0.3922(2) 0.4407(2) 0.02109(18) 0.0226(7) Uani 1 1 d .
H35A H 0.4114 0.3966 0.0001 0.027 Uiso 1 1 calc R
C36 C 0.3601(2) 0.7388(2) 0.03223(18) 0.0236(7) Uani 1 1 d .
C37 C 0.3927(2) 0.7552(2) 0.10459(18) 0.0240(7) Uani 1 1 d .
H37A H 0.4250 0.7151 0.1367 0.029 Uiso 1 1 calc R
C38 C 0.3763(2) 0.8323(2) 0.12802(18) 0.0223(7) Uani 1 1 d .
H38A H 0.3968 0.8433 0.1766 0.027 Uiso 1 1 calc R
C39 C 0.3299(2) 0.89377(19) 0.08077(17) 0.0183(6) Uani 1 1 d .
C40 C 0.2994(2) 0.8764(2) 0.00826(18) 0.0227(7) Uani 1 1 d .
H40A H 0.2696 0.9174 -0.0241 0.027 Uiso 1 1 calc R
C41 C 0.3131(2) 0.7986(2) -0.01607(18) 0.0243(7) Uani 1 1 d .
H41A H 0.2908 0.7867 -0.0645 0.029 Uiso 1 1 calc R
C42 C 0.31801(19) 0.98002(19) 0.10630(17) 0.0186(7) Uani 1 1 d .
C43 C 0.4486(2) 0.1010(2) -0.01856(19) 0.0253(7) Uani 1 1 d .
H43A H 0.4930 0.0920 0.0252 0.030 Uiso 1 1 calc R
C44 C 0.4651(2) 0.0813(2) -0.0804(2) 0.0325(9) Uani 1 1 d .
H44A H 0.5186 0.0574 -0.0775 0.039 Uiso 1 1 calc R
C45 C 0.4018(2) 0.0974(2) -0.1452(2) 0.0298(8) Uani 1 1 d .
H45A H 0.4123 0.0860 -0.1868 0.036 Uiso 1 1 calc R
C46 C 0.3212(2) 0.1312(2) -0.14819(18) 0.0229(7) Uani 1 1 d .
C47 C 0.2492(2) 0.1483(2) -0.21446(18) 0.0261(8) Uani 1 1 d .
C48 C 0.1958(3) 0.1502(2) -0.3350(2) 0.0378(10) Uani 1 1 d .
H48A H 0.2028 0.1421 -0.3785 0.045 Uiso 1 1 calc R
C49 C 0.1150(3) 0.1774(2) -0.33470(19) 0.0340(9) Uani 1 1 d .
H49A H 0.0695 0.1861 -0.3780 0.041 Uiso 1 1 calc R
C50 C 0.1677(2) 0.1765(2) -0.21414(18) 0.0238(7) Uani 1 1 d .
C51 C 0.1553(2) 0.1909(2) -0.14722(18) 0.0233(7) Uani 1 1 d .
C52 C 0.0763(2) 0.2206(2) -0.1433(2) 0.0317(8) Uani 1 1 d .
H52A H 0.0286 0.2322 -0.1845 0.038 Uiso 1 1 calc R
C53 C 0.0703(2) 0.2325(3) -0.0778(2) 0.0343(9) Uani 1 1 d .
H53A H 0.0182 0.2527 -0.0742 0.041 Uiso 1 1 calc R
C54 C 0.1419(2) 0.2144(2) -0.0166(2) 0.0302(8) Uani 1 1 d .
H54A H 0.1361 0.2221 0.0274 0.036 Uiso 1 1 calc R
C55 C 0.2242(2) 0.17566(19) -0.08318(17) 0.0189(7) Uani 1 1 d .
C56 C 0.3087(2) 0.14542(19) -0.08403(17) 0.0189(7) Uani 1 1 d .
N1 N 0.36457(16) 0.01326(17) 0.31929(14) 0.0187(6) Uani 1 1 d .
N2 N 0.34193(17) 0.17869(17) 0.31188(14) 0.0196(6) Uani 1 1 d .
N3 N 0.4062(2) 0.0138(2) 0.56869(16) 0.0345(8) Uani 1 1 d .
N4 N 0.3805(2) 0.1884(2) 0.56101(16) 0.0309(7) Uani 1 1 d .
N5 N 0.37216(17) 0.13201(17) -0.01971(14) 0.0198(6) Uani 1 1 d .
N6 N 0.21805(17) 0.18670(17) -0.01840(14) 0.0202(6) Uani 1 1 d .
N7 N 0.2636(2) 0.1352(2) -0.27602(16) 0.0343(8) Uani 1 1 d .
N8 N 0.0999(2) 0.19149(19) -0.27512(15) 0.0304(7) Uani 1 1 d .
O1 O 0.20279(14) 0.06854(15) 0.21893(13) 0.0254(5) Uani 1 1 d .
O2 O 0.13298(15) 0.17341(16) 0.14858(13) 0.0296(6) Uani 1 1 d .
O3 O -0.13224(16) 0.0642(2) 0.30292(15) 0.0565(10) Uani 1 1 d .
O4 O -0.53624(14) 0.11520(15) 0.24613(12) 0.0215(5) Uani 1 1 d .
O5 O -0.54026(14) 0.12320(14) 0.13339(11) 0.0205(5) Uani 1 1 d .
O6 O 0.33157(18) 0.32851(14) 0.15291(13) 0.0319(6) Uani 1 1 d .
O7 O 0.37183(15) 0.27856(14) 0.06535(12) 0.0237(5) Uani 1 1 d .
O8 O 0.37622(19) 0.66532(14) 0.00296(13) 0.0311(6) Uani 1 1 d .
O9 O 0.33769(15) 0.98912(14) 0.17192(12) 0.0216(5) Uani 1 1 d .
O10 O 0.29004(15) 1.03505(13) 0.05899(12) 0.0235(5) Uani 1 1 d .
O1W O 0.29179(13) 0.17800(13) 0.14944(11) 0.0180(5) Uani 1 1 d .
H1WA H 0.2278 0.1785 0.1310 0.022 Uiso 1 1 calc R
H1WB H 0.3116 0.2330 0.1687 0.022 Uiso 1 1 calc R
O2W O -0.0022(4) 0.1131(4) 0.0228(3) 0.150(2) Uani 1 1 d .
H2WA H 0.0032 0.0885 0.0616 0.180 Uiso 1 1 d R
H2WB H -0.0533 0.1222 -0.0077 0.180 Uiso 1 1 d R
O3W O 0.1056(4) 1.0212(4) -0.0309(4) 0.185(3) Uani 1 1 d .
H3WA H 0.0743 0.9814 -0.0249 0.222 Uiso 1 1 d R
H3WB H 0.0832 1.0567 -0.0638 0.222 Uiso 1 1 d 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
O9 Ni1 O4 89.88(9) 1_545 1_655
O9 Ni1 O1W 98.46(9) 1_545 .
O4 Ni1 O1W 91.78(9) 1_655 .
O9 Ni1 N1 87.96(10) 1_545 .
O4 Ni1 N1 93.78(9) 1_655 .
O1W Ni1 N1 171.52(9) . .
O9 Ni1 O1 91.51(9) 1_545 .
O4 Ni1 O1 178.17(9) 1_655 .
O1W Ni1 O1 89.20(9) . .
N1 Ni1 O1 85.07(9) . .
O9 Ni1 N2 166.91(10) 1_545 .
O4 Ni1 N2 89.29(9) 1_655 .
O1W Ni1 N2 94.63(10) . .
N1 Ni1 N2 79.06(10) . .
O1 Ni1 N2 89.09(10) . .
O5 Ni2 O10 93.13(9) 1_655 1_545
O5 Ni2 O1W 93.30(9) 1_655 .
O10 Ni2 O1W 90.55(9) 1_545 .
O5 Ni2 O7 91.79(9) 1_655 .
O10 Ni2 O7 174.51(9) 1_545 .
O1W Ni2 O7 91.59(9) . .
O5 Ni2 N5 89.59(10) 1_655 .
O10 Ni2 N5 88.01(10) 1_545 .
O1W Ni2 N5 176.84(9) . .
O7 Ni2 N5 89.59(10) . .
O5 Ni2 N6 168.32(10) 1_655 .
O10 Ni2 N6 87.94(10) 1_545 .
O1W Ni2 N6 98.32(9) . .
O7 Ni2 N6 86.75(10) . .
N5 Ni2 N6 78.82(10) . .
O1 C1 O2 124.9(3) . .
O1 C1 C2 117.4(3) . .
O2 C1 C2 117.7(3) . .
C3 C2 C7 119.3(3) . .
C3 C2 C1 120.2(3) . .
C7 C2 C1 120.3(3) . .
C2 C3 C4 120.6(4) . .
C5 C4 C3 118.9(4) . .
C4 C5 C6 121.5(3) . .
C4 C5 O3 122.2(4) . .
C6 C5 O3 116.0(4) . .
C7 C6 C5 118.8(4) . .
C6 C7 C2 120.8(4) . .
C9 C8 O3 115.6(3) . .
C9 C8 C13 120.6(3) . .
O3 C8 C13 123.7(3) . .
C8 C9 C10 120.0(3) . .
C11 C10 C9 120.7(3) . .
C10 C11 C12 118.3(3) . .
C10 C11 C14 120.5(3) . .
C12 C11 C14 121.1(3) . .
C13 C12 C11 121.5(3) . .
C12 C13 C8 118.9(3) . .
O5 C14 O4 126.7(3) . .
O5 C14 C11 116.9(3) . .
O4 C14 C11 116.4(3) . .
N1 C15 C16 123.0(3) . .
C17 C16 C15 119.0(3) . .
C16 C17 C18 119.6(3) . .
C28 C18 C17 117.4(3) . .
C28 C18 C19 119.6(3) . .
C17 C18 C19 123.0(3) . .
N3 C19 C22 121.8(3) . .
N3 C19 C18 117.9(3) . .
C22 C19 C18 120.3(3) . .
N3 C20 C21 121.9(4) . .
N4 C21 C20 123.3(4) . .
N4 C22 C19 121.7(3) . .
N4 C22 C23 118.4(3) . .
C19 C22 C23 119.9(3) . .
C27 C23 C24 117.7(3) . .
C27 C23 C22 119.6(3) . .
C24 C23 C22 122.7(3) . .
C25 C24 C23 119.3(3) . .
C24 C25 C26 119.3(3) . .
N2 C26 C25 123.4(3) . .
N2 C27 C23 122.9(3) . .
N2 C27 C28 116.9(3) . .
C23 C27 C28 120.2(3) . .
N1 C28 C18 123.2(3) . .
N1 C28 C27 116.3(3) . .
C18 C28 C27 120.5(3) . .
O7 C29 O6 125.4(3) . .
O7 C29 C30 117.5(3) . .
O6 C29 C30 117.1(3) . .
C35 C30 C31 118.8(3) . .
C35 C30 C29 121.1(3) . .
C31 C30 C29 120.1(3) . .
C30 C31 C32 121.4(3) . .
C33 C32 C31 118.9(3) . .
C32 C33 O8 125.2(3) . .
C32 C33 C34 120.9(3) . .
O8 C33 C34 113.9(3) . .
C35 C34 C33 119.1(3) . .
C30 C35 C34 120.8(3) . .
O8 C36 C41 115.5(3) . .
O8 C36 C37 123.3(3) . .
C41 C36 C37 121.0(3) . .
C38 C37 C36 118.7(3) . .
C37 C38 C39 121.6(3) . .
C38 C39 C40 118.6(3) . .
C38 C39 C42 121.3(3) . .
C40 C39 C42 119.9(3) . .
C41 C40 C39 120.5(3) . .
C40 C41 C36 119.5(3) . .
O9 C42 O10 127.2(3) . .
O9 C42 C39 116.7(3) . .
O10 C42 C39 116.1(3) . .
N5 C43 C44 122.8(3) . .
C45 C44 C43 119.2(3) . .
C44 C45 C46 119.4(3) . .
C56 C46 C45 117.6(3) . .
C56 C46 C47 119.0(3) . .
C45 C46 C47 123.3(3) . .
N7 C47 C50 121.5(3) . .
N7 C47 C46 117.8(3) . .
C50 C47 C46 120.7(3) . .
N7 C48 C49 122.8(4) . .
N8 C49 C48 122.5(3) . .
N8 C50 C47 121.4(3) . .
N8 C50 C51 118.7(3) . .
C47 C50 C51 119.9(3) . .
C52 C51 C55 117.3(3) . .
C52 C51 C50 122.7(3) . .
C55 C51 C50 120.0(3) . .
C53 C52 C51 118.9(3) . .
C52 C53 C54 120.0(3) . .
N6 C54 C53 122.7(3) . .
N6 C55 C51 123.9(3) . .
N6 C55 C56 116.4(3) . .
C51 C55 C56 119.7(3) . .
N5 C56 C46 123.2(3) . .
N5 C56 C55 116.1(3) . .
C46 C56 C55 120.7(3) . .
C15 N1 C28 117.8(3) . .
C15 N1 Ni1 127.3(2) . .
C28 N1 Ni1 114.6(2) . .
C26 N2 C27 117.4(3) . .
C26 N2 Ni1 129.5(2) . .
C27 N2 Ni1 113.1(2) . .
C20 N3 C19 115.5(3) . .
C21 N4 C22 115.8(3) . .
C43 N5 C56 117.6(3) . .
C43 N5 Ni2 126.9(2) . .
C56 N5 Ni2 115.3(2) . .
C54 N6 C55 117.2(3) . .
C54 N6 Ni2 129.4(2) . .
C55 N6 Ni2 113.3(2) . .
C48 N7 C47 115.7(4) . .
C49 N8 C50 116.1(3) . .
C1 O1 Ni1 128.4(2) . .
C8 O3 C5 121.6(3) . .
C14 O4 Ni1 127.3(2) . 1_455
C14 O5 Ni2 136.0(2) . 1_455
C29 O7 Ni2 125.7(2) . .
C36 O8 C33 122.7(3) . .
C42 O9 Ni1 131.2(2) . 1_565
C42 O10 Ni2 125.3(2) . 1_565
Ni2 O1W Ni1 114.22(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O9 2.038(2) 1_545
Ni1 O4 2.045(2) 1_655
Ni1 O1W 2.068(2) .
Ni1 N1 2.085(3) .
Ni1 O1 2.093(2) .
Ni1 N2 2.112(3) .
Ni2 O5 2.051(2) 1_655
Ni2 O10 2.052(2) 1_545
Ni2 O1W 2.054(2) .
Ni2 O7 2.059(2) .
Ni2 N5 2.064(3) .
Ni2 N6 2.120(3) .
C1 O1 1.253(4) .
C1 O2 1.261(4) .
C1 C2 1.503(4) .
C2 C3 1.377(5) .
C2 C7 1.388(5) .
C3 C4 1.398(5) .
C4 C5 1.365(6) .
C5 C6 1.389(6) .
C5 O3 1.397(4) .
C6 C7 1.380(5) .
C8 C9 1.372(5) .
C8 O3 1.380(4) .
C8 C13 1.389(5) .
C9 C10 1.389(5) .
C10 C11 1.386(5) .
C11 C12 1.392(5) .
C11 C14 1.507(4) .
C12 C13 1.383(4) .
C14 O5 1.256(4) .
C14 O4 1.259(4) .
C15 N1 1.331(4) .
C15 C16 1.396(5) .
C16 C17 1.366(5) .
C17 C18 1.408(5) .
C18 C28 1.392(4) .
C18 C19 1.449(5) .
C19 N3 1.353(4) .
C19 C22 1.406(5) .
C20 N3 1.334(5) .
C20 C21 1.394(6) .
C21 N4 1.320(5) .
C22 N4 1.341(4) .
C22 C23 1.453(5) .
C23 C27 1.397(5) .
C23 C24 1.402(5) .
C24 C25 1.374(5) .
C25 C26 1.384(5) .
C26 N2 1.336(4) .
C27 N2 1.365(4) .
C27 C28 1.454(4) .
C28 N1 1.355(4) .
C29 O7 1.254(4) .
C29 O6 1.257(4) .
C29 C30 1.505(4) .
C30 C35 1.381(5) .
C30 C31 1.384(4) .
C31 C32 1.385(4) .
C32 C33 1.369(5) .
C33 O8 1.391(4) .
C33 C34 1.394(5) .
C34 C35 1.384(4) .
C36 O8 1.381(4) .
C36 C41 1.385(5) .
C36 C37 1.385(5) .
C37 C38 1.380(5) .
C38 C39 1.390(4) .
C39 C40 1.391(4) .
C39 C42 1.509(4) .
C40 C41 1.384(5) .
C42 O9 1.251(4) .
C42 O10 1.257(4) .
C43 N5 1.327(4) .
C43 C44 1.399(5) .
C44 C45 1.367(5) .
C45 C46 1.396(5) .
C46 C56 1.393(5) .
C46 C47 1.452(5) .
C47 N7 1.354(5) .
C47 C50 1.399(5) .
C48 N7 1.321(5) .
C48 C49 1.382(6) .
C49 N8 1.324(5) .
C50 N8 1.346(4) .
C50 C51 1.448(5) .
C51 C52 1.394(5) .
C51 C55 1.394(4) .
C52 C53 1.368(5) .
C53 C54 1.389(5) .
C54 N6 1.325(4) .
C55 N6 1.353(4) .
C55 C56 1.460(4) .
C56 N5 1.354(4) .
O4 Ni1 2.045(2) 1_455
O5 Ni2 2.051(2) 1_455
O9 Ni1 2.038(2) 1_565
O10 Ni2 2.052(2) 1_565
