#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:38:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179196 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/35/4313571.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_4313571
loop_
_publ_author_name
'Yangguang Li'
'Na Hao'
'Ying Lu'
'Enbo Wang'
'Zhenhui Kang'
'Changwen Hu'
_publ_section_title
;
 New Two-Dimensional Metal-Organic Networks Constructed from
 1,2,4,5-Benzenetetracarboxylate and Chelate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3119
_journal_page_last               3124
_journal_paper_doi               10.1021/ic026306j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C90 H66 N12 Ni6 O30'
_chemical_formula_weight         2147.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.905(2)
_cell_length_b                   18.006(4)
_cell_length_c                   20.551(4)
_cell_measurement_reflns_used    15472
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      1.51
_cell_volume                     4020.5(14)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15472
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.51
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.203
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0469
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                6110
_reflns_number_total             9108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026306jrom20021226_085201.cif
_cod_data_source_block           yg2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4020.6(14)
_cod_database_code               4313571
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.66290(4) 0.39488(2) 0.153056(19) 0.01448(11) Uani 1 1 d . . .
Ni2 Ni 0.66971(4) 0.55362(3) 0.180062(19) 0.01487(11) Uani 1 1 d . . .
Ni3 Ni 0.00482(4) 0.07694(2) 0.022086(18) 0.01429(11) Uani 1 1 d . . .
O1 O 0.6421(2) 0.49009(13) 0.09531(9) 0.0145(5) Uani 1 1 d . . .
O2 O 0.6934(2) 0.45720(13) 0.24087(10) 0.0168(5) Uani 1 1 d . . .
O3 O 0.8546(2) 0.53548(13) 0.17276(11) 0.0188(5) Uani 1 1 d . . .
O4 O 0.8452(2) 0.41402(13) 0.14425(10) 0.0173(5) Uani 1 1 d . . .
O5 O 0.9377(2) 0.43112(17) 0.28528(11) 0.0292(6) Uani 1 1 d . . .
O6 O 1.1182(3) 0.44764(17) 0.34077(11) 0.0318(7) Uani 1 1 d . . .
O7 O 1.3981(2) 0.48405(18) 0.04796(11) 0.0334(7) Uani 1 1 d . . .
O8 O 1.2142(2) 0.50319(17) -0.00389(10) 0.0305(7) Uani 1 1 d . . .
O9 O 0.4839(2) 0.53322(13) 0.18310(11) 0.0185(5) Uani 1 1 d . . .
O10 O 0.4837(2) 0.40816(13) 0.17009(10) 0.0182(5) Uani 1 1 d . . .
O11 O 0.0270(2) -0.02623(13) 0.07043(10) 0.0154(5) Uani 1 1 d . . .
O12 O -0.1781(2) 0.05486(14) 0.02819(10) 0.0188(5) Uani 1 1 d . . .
O13 O -0.2688(2) 0.05545(17) -0.11186(11) 0.0303(6) Uani 1 1 d . . .
O14 O -0.4513(3) 0.05996(17) -0.16669(11) 0.0325(7) Uani 1 1 d . . .
O15 O 0.1883(2) 0.06327(13) 0.01013(11) 0.0185(5) Uani 1 1 d . . .
N1 N 0.6365(3) 0.32707(18) 0.07273(15) 0.0258(7) Uani 1 1 d . . .
N2 N 0.6862(3) 0.29317(18) 0.19623(16) 0.0294(7) Uani 1 1 d . . .
N3 N 0.6683(3) 0.63108(17) 0.25449(14) 0.0231(7) Uani 1 1 d . . .
N4 N 0.6719(3) 0.65272(18) 0.12848(14) 0.0237(7) Uani 1 1 d . . .
N5 N 0.0192(3) 0.14065(16) 0.10562(13) 0.0184(6) Uani 1 1 d . . .
N6 N -0.0156(3) 0.18247(17) -0.01705(13) 0.0225(7) Uani 1 1 d . . .
C1 C 0.6075(4) 0.3478(3) 0.01074(18) 0.0343(10) Uani 1 1 d . . .
H1A H 0.5847 0.3970 0.0027 0.041 Uiso 1 1 calc R . .
C2 C 0.6096(5) 0.3005(3) -0.0418(2) 0.0539(14) Uani 1 1 d . . .
H2A H 0.5886 0.3172 -0.0841 0.065 Uiso 1 1 calc R . .
C3 C 0.6432(6) 0.2288(4) -0.0302(3) 0.0690(18) Uani 1 1 d . . .
H3A H 0.6483 0.1962 -0.0650 0.083 Uiso 1 1 calc R . .
C4 C 0.6697(5) 0.2039(3) 0.0331(3) 0.0609(16) Uani 1 1 d . . .
H4A H 0.6905 0.1545 0.0416 0.073 Uiso 1 1 calc R . .
C5 C 0.6644(4) 0.2550(2) 0.0840(2) 0.0356(10) Uani 1 1 d . . .
C6 C 0.6839(4) 0.2356(2) 0.1536(2) 0.0378(10) Uani 1 1 d . . .
C7 C 0.6943(5) 0.1622(3) 0.1760(3) 0.0689(18) Uani 1 1 d . . .
H7A H 0.6952 0.1230 0.1466 0.083 Uiso 1 1 calc R . .
C8 C 0.7030(6) 0.1491(3) 0.2413(4) 0.080(2) Uani 1 1 d . . .
H8A H 0.7076 0.1006 0.2568 0.095 Uiso 1 1 calc R . .
C9 C 0.7049(5) 0.2072(3) 0.2842(3) 0.0664(18) Uani 1 1 d . . .
H9A H 0.7098 0.1984 0.3290 0.080 Uiso 1 1 calc R . .
C10 C 0.6996(5) 0.2801(3) 0.2601(2) 0.0472(12) Uani 1 1 d . . .
H10A H 0.7054 0.3198 0.2891 0.057 Uiso 1 1 calc R . .
C11 C 0.6678(4) 0.6163(2) 0.31813(17) 0.0299(9) Uani 1 1 d . . .
H11A H 0.6802 0.5676 0.3321 0.036 Uiso 1 1 calc R . .
C12 C 0.6495(5) 0.6704(3) 0.3641(2) 0.0416(11) Uani 1 1 d . . .
H12A H 0.6499 0.6582 0.4081 0.050 Uiso 1 1 calc R . .
C13 C 0.6308(4) 0.7427(2) 0.3435(2) 0.0403(11) Uani 1 1 d . . .
H13A H 0.6174 0.7800 0.3733 0.048 Uiso 1 1 calc R . .
C14 C 0.6323(4) 0.7588(2) 0.2780(2) 0.0364(10) Uani 1 1 d . . .
H14A H 0.6196 0.8072 0.2630 0.044 Uiso 1 1 calc R . .
C15 C 0.6530(4) 0.7018(2) 0.23475(18) 0.0251(8) Uani 1 1 d . . .
C16 C 0.6667(4) 0.7149(2) 0.16458(19) 0.0292(9) Uani 1 1 d . . .
C17 C 0.6802(5) 0.7843(3) 0.1373(2) 0.0475(13) Uani 1 1 d . . .
H17A H 0.6748 0.8267 0.1627 0.057 Uiso 1 1 calc R . .
C18 C 0.7016(5) 0.7905(3) 0.0730(2) 0.0541(14) Uani 1 1 d . . .
H18A H 0.7115 0.8369 0.0544 0.065 Uiso 1 1 calc R . .
C19 C 0.7082(5) 0.7268(3) 0.0361(2) 0.0468(12) Uani 1 1 d . . .
H19A H 0.7236 0.7297 -0.0076 0.056 Uiso 1 1 calc R . .
C20 C 0.6918(4) 0.6593(3) 0.06500(19) 0.0363(10) Uani 1 1 d . . .
H20A H 0.6945 0.6165 0.0398 0.044 Uiso 1 1 calc R . .
C21 C 0.0377(4) 0.1161(2) 0.16707(16) 0.0247(8) Uani 1 1 d . . .
H21A H 0.0523 0.0657 0.1740 0.030 Uiso 1 1 calc R . .
C22 C 0.0364(4) 0.1623(2) 0.22095(17) 0.0316(9) Uani 1 1 d . . .
H22A H 0.0488 0.1429 0.2630 0.038 Uiso 1 1 calc R . .
C23 C 0.0164(4) 0.2367(2) 0.21161(19) 0.0371(10) Uani 1 1 d . . .
H23A H 0.0157 0.2689 0.2470 0.045 Uiso 1 1 calc R . .
C24 C -0.0026(4) 0.2631(2) 0.14813(19) 0.0344(10) Uani 1 1 d . . .
H24A H -0.0169 0.3133 0.1403 0.041 Uiso 1 1 calc R . .
C25 C -0.0001(4) 0.2137(2) 0.09633(16) 0.0231(8) Uani 1 1 d . . .
C26 C -0.0180(4) 0.2381(2) 0.02713(17) 0.0251(8) Uani 1 1 d . . .
C27 C -0.0328(5) 0.3113(3) 0.0097(2) 0.0487(13) Uani 1 1 d . . .
H27A H -0.0369 0.3478 0.0413 0.058 Uiso 1 1 calc R . .
C28 C -0.0414(7) 0.3299(3) -0.0563(2) 0.0684(19) Uani 1 1 d . . .
H28A H -0.0496 0.3791 -0.0697 0.082 Uiso 1 1 calc R . .
C29 C -0.0375(6) 0.2737(3) -0.1008(2) 0.0548(15) Uani 1 1 d . . .
H29A H -0.0428 0.2846 -0.1452 0.066 Uiso 1 1 calc R . .
C30 C -0.0257(4) 0.2010(2) -0.08023(18) 0.0366(10) Uani 1 1 d . . .
H30A H -0.0248 0.1635 -0.1114 0.044 Uiso 1 1 calc R . .
C31 C 1.0387(3) 0.46911(18) 0.16616(14) 0.0130(6) Uani 1 1 d . . .
C32 C 1.1100(3) 0.45730(17) 0.22551(14) 0.0136(7) Uani 1 1 d . . .
C33 C 1.2374(3) 0.45766(18) 0.22597(14) 0.0139(7) Uani 1 1 d . . .
H33A H 1.2850 0.4500 0.2651 0.017 Uiso 1 1 calc R . .
C34 C 1.2950(3) 0.46922(18) 0.16940(14) 0.0126(6) Uani 1 1 d . . .
C35 C 1.2237(3) 0.47961(19) 0.10987(14) 0.0154(7) Uani 1 1 d . . .
C36 C 1.0966(3) 0.47954(19) 0.10940(14) 0.0154(7) Uani 1 1 d . . .
H36A H 1.0491 0.4866 0.0701 0.018 Uiso 1 1 calc R . .
C37 C 0.9010(3) 0.4729(2) 0.16164(13) 0.0151(7) Uani 1 1 d . . .
C38 C 1.0498(3) 0.4441(2) 0.28844(14) 0.0178(7) Uani 1 1 d . . .
C39 C 1.2844(3) 0.4895(2) 0.04675(14) 0.0206(8) Uani 1 1 d . . .
C40 C 0.4330(3) 0.4707(2) 0.17375(14) 0.0143(7) Uani 1 1 d . . .
C41 C -0.3719(3) 0.00053(19) 0.00166(14) 0.0153(7) Uani 1 1 d . . .
C42 C -0.4419(3) 0.0232(2) -0.05546(14) 0.0167(7) Uani 1 1 d . . .
C43 C -0.2340(3) -0.0024(2) 0.00611(14) 0.0155(7) Uani 1 1 d . . .
C44 C -0.3824(3) 0.0485(2) -0.11555(15) 0.0186(7) Uani 1 1 d . . .
C45 C -0.4304(3) -0.0218(2) 0.05599(14) 0.0172(7) Uani 1 1 d . . .
H45 H -0.3829 -0.0362 0.0936 0.017 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
O10 Ni1 O4 162.81(10) . . ?
O10 Ni1 N2 96.72(11) . . ?
O4 Ni1 N2 95.96(12) . . ?
O10 Ni1 N1 97.94(11) . . ?
O4 Ni1 N1 95.72(11) . . ?
N2 Ni1 N1 79.61(13) . . ?
O10 Ni1 O1 86.68(9) . . ?
O4 Ni1 O1 82.52(9) . . ?
N2 Ni1 O1 171.06(11) . . ?
N1 Ni1 O1 91.75(11) . . ?
O10 Ni1 O2 82.79(9) . . ?
O4 Ni1 O2 84.44(9) . . ?
N2 Ni1 O2 95.73(12) . . ?
N1 Ni1 O2 175.34(11) . . ?
O1 Ni1 O2 92.90(8) . . ?
O10 Ni1 Ni2 81.98(7) . . ?
O4 Ni1 Ni2 80.90(7) . . ?
N2 Ni1 Ni2 142.91(10) . . ?
N1 Ni1 Ni2 137.43(9) . . ?
O1 Ni1 Ni2 45.69(6) . . ?
O2 Ni1 Ni2 47.21(6) . . ?
O3 Ni2 O9 160.48(10) . . ?
O3 Ni2 N3 103.29(11) . . ?
O9 Ni2 N3 91.61(11) . . ?
O3 Ni2 N4 92.57(11) . . ?
O9 Ni2 N4 102.86(11) . . ?
N3 Ni2 N4 78.44(12) . . ?
O3 Ni2 O1 85.65(9) . . ?
O9 Ni2 O1 81.71(9) . . ?
N3 Ni2 O1 167.76(11) . . ?
N4 Ni2 O1 92.99(10) . . ?
O3 Ni2 O2 81.02(9) . . ?
O9 Ni2 O2 84.72(9) . . ?
N3 Ni2 O2 97.08(10) . . ?
N4 Ni2 O2 171.19(11) . . ?
O1 Ni2 O2 92.53(8) . . ?
O3 Ni2 Ni1 80.77(7) . . ?
O9 Ni2 Ni1 79.75(7) . . ?
N3 Ni2 Ni1 143.16(9) . . ?
N4 Ni2 Ni1 138.37(8) . . ?
O1 Ni2 Ni1 45.75(6) . . ?
O2 Ni2 Ni1 46.78(6) . . ?
O12 Ni3 O15 161.61(10) . . ?
O12 Ni3 N5 93.55(11) . . ?
O15 Ni3 N5 99.28(11) . . ?
O12 Ni3 N6 97.43(11) . . ?
O15 Ni3 N6 97.88(11) . . ?
N5 Ni3 N6 79.07(11) . . ?
O12 Ni3 O11 82.72(10) . . ?
O15 Ni3 O11 82.94(9) . . ?
N5 Ni3 O11 95.76(10) . . ?
N6 Ni3 O11 174.83(10) . . ?
O12 Ni3 O11 83.41(9) . 3 ?
O15 Ni3 O11 85.82(9) . 3 ?
N5 Ni3 O11 170.61(10) . 3 ?
N6 Ni3 O11 92.48(10) . 3 ?
O11 Ni3 O11 92.67(8) . 3 ?
O12 Ni3 Ni3 79.93(7) . 3 ?
O15 Ni3 Ni3 81.85(7) . 3 ?
N5 Ni3 Ni3 141.92(8) . 3 ?
N6 Ni3 Ni3 138.81(8) . 3 ?
O11 Ni3 Ni3 46.34(6) . 3 ?
O11 Ni3 Ni3 46.34(6) 3 3 ?
Ni2 O1 Ni1 88.56(8) . . ?
Ni1 O2 Ni2 86.01(8) . . ?
C37 O3 Ni2 124.3(2) . . ?
C37 O4 Ni1 124.6(2) . . ?
C40 O9 Ni2 125.0(2) . . ?
C40 O10 Ni1 123.4(2) . . ?
Ni3 O11 Ni3 87.33(8) . 3 ?
C43 O12 Ni3 125.4(2) . . ?
C43 O15 Ni3 123.2(2) 3 . ?
C1 N1 C5 117.6(4) . . ?
C1 N1 Ni1 127.2(3) . . ?
C5 N1 Ni1 114.8(3) . . ?
C10 N2 C6 119.8(4) . . ?
C10 N2 Ni1 125.9(3) . . ?
C6 N2 Ni1 114.2(3) . . ?
C11 N3 C15 118.3(3) . . ?
C11 N3 Ni2 126.2(3) . . ?
C15 N3 Ni2 115.1(2) . . ?
C20 N4 C16 118.6(3) . . ?
C20 N4 Ni2 125.4(3) . . ?
C16 N4 Ni2 115.5(2) . . ?
C21 N5 C25 117.8(3) . . ?
C21 N5 Ni3 126.7(2) . . ?
C25 N5 Ni3 115.3(2) . . ?
C30 N6 C26 117.6(3) . . ?
C30 N6 Ni3 127.2(3) . . ?
C26 N6 Ni3 115.3(2) . . ?
N1 C1 C2 123.7(4) . . ?
C3 C2 C1 118.2(5) . . ?
C2 C3 C4 120.3(5) . . ?
C3 C4 C5 118.1(5) . . ?
N1 C5 C4 121.9(5) . . ?
N1 C5 C6 114.1(4) . . ?
C4 C5 C6 124.0(4) . . ?
N2 C6 C7 120.9(5) . . ?
N2 C6 C5 116.1(4) . . ?
C7 C6 C5 123.0(5) . . ?
C8 C7 C6 119.0(6) . . ?
C7 C8 C9 120.1(5) . . ?
C8 C9 C10 119.3(5) . . ?
N2 C10 C9 120.8(5) . . ?
N3 C11 C12 122.8(4) . . ?
C13 C12 C11 118.7(4) . . ?
C14 C13 C12 119.1(4) . . ?
C13 C14 C15 119.0(4) . . ?
N3 C15 C14 122.0(3) . . ?
N3 C15 C16 115.1(3) . . ?
C14 C15 C16 122.8(4) . . ?
N4 C16 C17 121.1(4) . . ?
N4 C16 C15 114.6(3) . . ?
C17 C16 C15 124.2(4) . . ?
C18 C17 C16 120.0(4) . . ?
C17 C18 C19 119.0(4) . . ?
C20 C19 C18 118.9(4) . . ?
N4 C20 C19 122.3(4) . . ?
N5 C21 C22 123.1(4) . . ?
C23 C22 C21 119.2(4) . . ?
C22 C23 C24 118.4(4) . . ?
C23 C24 C25 119.4(4) . . ?
N5 C25 C24 122.1(3) . . ?
N5 C25 C26 115.6(3) . . ?
C24 C25 C26 122.3(3) . . ?
N6 C26 C27 123.0(3) . . ?
N6 C26 C25 114.5(3) . . ?
C27 C26 C25 122.6(4) . . ?
C26 C27 C28 118.9(4) . . ?
C29 C28 C27 118.1(5) . . ?
C28 C29 C30 120.3(4) . . ?
N6 C30 C29 122.2(4) . . ?
C36 C31 C32 119.5(3) . . ?
C36 C31 C37 117.9(3) . . ?
C32 C31 C37 122.5(3) . . ?
C33 C32 C31 118.9(3) . . ?
C33 C32 C38 120.0(3) . . ?
C31 C32 C38 121.0(3) . . ?
C34 C33 C32 121.4(3) . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 C40 118.5(3) . 1_655 ?
C35 C34 C40 121.8(3) . 1_655 ?
C36 C35 C34 119.0(3) . . ?
C36 C35 C39 120.3(3) . . ?
C34 C35 C39 120.8(3) . . ?
C31 C36 C35 121.5(3) . . ?
O4 C37 O3 127.6(3) . . ?
O4 C37 C31 115.9(3) . . ?
O3 C37 C31 116.3(3) . . ?
O5 C38 O6 124.4(3) . . ?
O5 C38 C32 118.7(3) . . ?
O6 C38 C32 116.9(3) . . ?
O7 C39 O8 124.5(3) . . ?
O7 C39 C35 118.8(3) . . ?
O8 C39 C35 116.8(3) . . ?
O10 C40 O9 128.1(3) . . ?
O10 C40 C34 115.1(3) . 1_455 ?
O9 C40 C34 116.8(3) . 1_455 ?
C45 C41 C42 120.1(3) . . ?
C45 C41 C43 117.8(3) . . ?
C42 C41 C43 122.1(3) . . ?
C45 C42 C41 118.2(3) 3_455 . ?
C45 C42 C44 119.8(3) 3_455 . ?
C41 C42 C44 122.0(3) . . ?
O15 C43 O12 128.0(3) 3 . ?
O15 C43 C41 115.6(3) 3 . ?
O12 C43 C41 116.4(3) . . ?
O13 C44 O14 123.9(3) . . ?
O13 C44 C42 118.4(3) . . ?
O14 C44 C42 117.7(3) . . ?
C41 C45 C42 121.7(3) . 3_455 ?
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 O10 2.028(2) . ?
Ni1 O4 2.041(2) . ?
Ni1 N2 2.041(3) . ?
Ni1 N1 2.054(3) . ?
Ni1 O1 2.086(2) . ?
Ni1 O2 2.127(2) . ?
Ni1 Ni2 2.9115(8) . ?
Ni2 O3 2.060(3) . ?
Ni2 O9 2.066(3) . ?
Ni2 N3 2.071(3) . ?
Ni2 N4 2.077(3) . ?
Ni2 O1 2.084(2) . ?
Ni2 O2 2.142(2) . ?
Ni3 O12 2.048(3) . ?
Ni3 O15 2.052(2) . ?
Ni3 N5 2.059(3) . ?
Ni3 N6 2.068(3) . ?
Ni3 O11 2.111(2) . ?
Ni3 O11 2.111(2) 3 ?
Ni3 Ni3 2.9148(10) 3 ?
O3 C37 1.265(4) . ?
O4 C37 1.258(4) . ?
O5 C38 1.242(4) . ?
O6 C38 1.257(4) . ?
O7 C39 1.241(4) . ?
O8 C39 1.262(4) . ?
O9 C40 1.262(4) . ?
O10 C40 1.260(4) . ?
O11 Ni3 2.111(2) 3 ?
O12 C43 1.263(4) . ?
O13 C44 1.241(4) . ?
O14 C44 1.256(4) . ?
O15 C43 1.261(4) 3 ?
N1 C1 1.339(5) . ?
N1 C5 1.348(5) . ?
N2 C10 1.328(5) . ?
N2 C6 1.355(5) . ?
N3 C11 1.335(5) . ?
N3 C15 1.343(5) . ?
N4 C20 1.346(5) . ?
N4 C16 1.347(5) . ?
N5 C21 1.337(4) . ?
N5 C25 1.343(5) . ?
N6 C30 1.336(4) . ?
N6 C26 1.354(5) . ?
C1 C2 1.377(6) . ?
C2 C3 1.358(8) . ?
C3 C4 1.383(8) . ?
C4 C5 1.399(6) . ?
C5 C6 1.471(6) . ?
C6 C7 1.401(7) . ?
C7 C8 1.357(8) . ?
C8 C9 1.367(9) . ?
C9 C10 1.404(7) . ?
C11 C12 1.383(5) . ?
C12 C13 1.379(6) . ?
C13 C14 1.378(6) . ?
C14 C15 1.388(5) . ?
C15 C16 1.481(5) . ?
C16 C17 1.382(6) . ?
C17 C18 1.365(7) . ?
C18 C19 1.380(7) . ?
C19 C20 1.373(6) . ?
C21 C22 1.386(5) . ?
C22 C23 1.368(6) . ?
C23 C24 1.387(6) . ?
C24 C25 1.389(5) . ?
C25 C26 1.485(5) . ?
C26 C27 1.371(6) . ?
C27 C28 1.391(6) . ?
C28 C29 1.367(7) . ?
C29 C30 1.379(6) . ?
C31 C36 1.386(4) . ?
C31 C32 1.405(4) . ?
C31 C37 1.498(5) . ?
C32 C33 1.389(5) . ?
C32 C38 1.518(4) . ?
C33 C34 1.384(4) . ?
C34 C35 1.404(4) . ?
C34 C40 1.500(5) 1_655 ?
C35 C36 1.386(5) . ?
C35 C39 1.516(4) . ?
C40 C34 1.500(5) 1_455 ?
C41 C45 1.392(4) . ?
C41 C42 1.405(4) . ?
C41 C43 1.500(5) . ?
C42 C45 1.392(5) 3_455 ?
C42 C44 1.514(4) . ?
C43 O15 1.261(4) 3 ?
C45 C42 1.392(5) 3_455 ?
