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#$Date: 2023-12-07 19:20:15 +0200 (Thu, 07 Dec 2023) $
#$Revision: 288155 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/49/7114930.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_7114930
loop_
_publ_author_name
'Prior, Timothy J.'
'Rosseinsky, Matthew J.'
_publ_contact_author
;
Matthew J. Rosseinsky
Department of Chemistry 
University of Liverpool
Liverpool
L69 7ZD
UK
;
_publ_section_title
;
 Crystal engineering of a 3-D coordination polymer from 2-D building
 blocks
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              495
_journal_paper_doi               10.1039/b009455m
_journal_year                    2001
_chemical_formula_structural
'Ni 1.5 (C 9 H 3 O 6) (C 5 N 2 H 6)3.3(C 4 H 10 O)(H 2 O)'
_chemical_formula_sum            'C36 H53 N6 Ni1.5 O10'
_chemical_formula_weight         818.015
_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                 108.9670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1698(9)
_cell_length_b                   19.1965(12)
_cell_length_c                   16.6969(11)
_cell_measurement_reflns_used    14214
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      3.10
_cell_volume                     3992.0(5)
_computing_cell_refinement       'LSCELL (Clegg, 1997)'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_molecular_graphics    'Diamond (Brandenburg)'
_computing_publication_material  'Stoe X-step'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.778
_diffrn_measurement_device_type  'Bruker AXS SMART CCD diffractometer'
_diffrn_measurement_method       'omega rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6923
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13204
_diffrn_reflns_theta_full        24.60
_diffrn_reflns_theta_max         30.24
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M., SADABS; Universitat Gottingen, 1997'
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.694
_refine_diff_density_min         -1.961
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9505
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2222
_reflns_number_gt                7586
_reflns_number_total             9505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009455m.txt
_cod_data_source_block           (Ni3(btc)2(4-AP)6.(BuOH)6(H2O)2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7114930
_refine_ls_weighting_scheme_details
'w=1/[σ²(Fo²)+(0.0935P)²+20.8156P] where P=(Fo²+2Fc²)/3'
_diffrn_measured_theta_max       30.24
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_calc_flag
_atom_site_refinement_flags
C1 C 0.0073(3) 0.0722(2) 0.3381(3) 0.0141(8) Uani 1 d .
C2 C 0.0746(3) 0.1209(2) 0.3059(2) 0.0134(8) Uani 1 d .
C3 C 0.1787(3) 0.1359(3) 0.3585(3) 0.0159(8) Uani 1 d .
H3 H 0.2059 0.1149 0.4129 0.019 Uiso 1 calc R
C4 C 0.2429(3) 0.1817(2) 0.3312(2) 0.0145(8) Uani 1 d .
C5 C 0.3553(3) 0.1950(3) 0.3856(3) 0.0157(8) Uani 1 d .
C6 C 0.2026(3) 0.2138(3) 0.2529(3) 0.0172(9) Uani 1 d .
H6 H 0.2454 0.2463 0.2352 0.021 Uiso 1 calc R
C7 C 0.0993(3) 0.1983(2) 0.2002(2) 0.0148(8) Uani 1 d .
C8 C 0.0631(3) 0.2311(3) 0.1147(3) 0.0181(9) Uani 1 d .
C9 C 0.0368(3) 0.1506(2) 0.2255(3) 0.0159(8) Uani 1 d .
H9 H -0.0320 0.1381 0.1879 0.019 Uiso 1 calc R
C10 C -0.0753(4) 0.0944(3) 0.6172(3) 0.0191(9) Uani 1 d .
H10 H -0.1115 0.0534 0.6249 0.023 Uiso 1 calc R
C11 C -0.0792(4) 0.1515(3) 0.6650(3) 0.0230(10) Uani 1 d .
H11 H -0.1174 0.1492 0.7044 0.028 Uiso 1 calc R
C12 C -0.0276(4) 0.2132(3) 0.6565(3) 0.0205(9) Uani 1 d .
C13 C 0.0230(4) 0.2133(3) 0.5943(3) 0.0211(9) Uani 1 d .
H13 H 0.0569 0.2543 0.5835 0.025 Uiso 1 calc R
C14 C 0.0227(3) 0.1533(3) 0.5492(3) 0.0184(9) Uani 1 d .
H14 H 0.0575 0.1547 0.5074 0.022 Uiso 1 calc R
C20 C 0.6114(4) 0.3527(3) 0.4008(3) 0.0239(10) Uani 1 d .
H20 H 0.5406 0.3523 0.3615 0.029 Uiso 1 calc R
C21 C 0.6779(4) 0.4052(3) 0.3952(3) 0.0285(11) Uani 1 d .
H21 H 0.6535 0.4402 0.3532 0.034 Uiso 1 calc R
C22 C 0.7832(4) 0.4071(3) 0.4524(3) 0.0277(11) Uani 1 d .
C23 C 0.8133(4) 0.3538(3) 0.5116(3) 0.0282(11) Uani 1 d .
H23 H 0.8837 0.3529 0.5514 0.034 Uiso 1 calc R
C24 C 0.7413(3) 0.3028(3) 0.5124(3) 0.0232(10) Uani 1 d .
H24 H 0.7641 0.2665 0.5531 0.028 Uiso 1 calc R
C30 C 0.6819(3) 0.1575(3) 0.3901(3) 0.0184(9) Uani 1 d .
H30 H 0.6784 0.2009 0.3621 0.022 Uiso 1 calc R
C31 C 0.7526(3) 0.1082(3) 0.3802(3) 0.0188(9) Uani 1 d .
H31 H 0.7974 0.1182 0.3471 0.023 Uiso 1 calc R
C32 C 0.7579(3) 0.0441(3) 0.4186(3) 0.0165(8) Uani 1 d .
C33 C 0.6891(3) 0.0319(3) 0.4658(3) 0.0202(9) Uani 1 d .
H33 H 0.6891 -0.0118 0.4925 0.024 Uiso 1 calc R
C34 C 0.6214(3) 0.0846(3) 0.4729(3) 0.0212(9) Uani 1 d .
H34 H 0.5751 0.0757 0.5051 0.025 Uiso 1 calc R
C71 C -0.2618(5) 0.1419(4) -0.0611(4) 0.0399(14) Uani 1 d .
H71A H -0.2794 0.1870 -0.0913 0.048 Uiso 1 calc R
H71B H -0.3298 0.1163 -0.0706 0.048 Uiso 1 calc R
C72 C -0.1912(5) 0.1007(4) -0.0988(4) 0.0441(16) Uani 1 d .
H72A H -0.2229 0.1010 -0.1613 0.053 Uiso 1 calc R
H72B H -0.1196 0.1229 -0.0836 0.053 Uiso 1 calc R
C73 C -0.1788(6) 0.0268(4) -0.0677(5) 0.0504(17) Uani 1 d .
H73A H -0.2501 0.0040 -0.0854 0.060 Uiso 1 calc R
H73B H -0.1506 0.0267 -0.0051 0.060 Uiso 1 calc R
C74 C -0.1030(8) -0.0150(5) -0.1020(6) 0.074(3) Uani 1 d .
H74A H -0.0972 -0.0628 -0.0803 0.089 Uiso 1 calc R
H74B H -0.0318 0.0068 -0.0837 0.089 Uiso 1 calc R
H74C H -0.1313 -0.0158 -0.1641 0.089 Uiso 1 calc R
C80 C 0.3440(5) 0.1811(3) 0.6527(3) 0.0332(12) Uani 1 d .
H80A H 0.3202 0.2288 0.6325 0.040 Uiso 1 calc R
H80B H 0.4235 0.1805 0.6733 0.040 Uiso 1 calc R
C81 C 0.3027(4) 0.1622(3) 0.7240(3) 0.0300(11) Uani 1 d .
H81A H 0.3294 0.1153 0.7454 0.036 Uiso 1 calc R
H81B H 0.2233 0.1602 0.7021 0.036 Uiso 1 calc R
C82 C 0.3377(6) 0.2144(4) 0.7971(4) 0.0440(16) Uani 1 d .
H82A H 0.3258 0.2622 0.7735 0.053 Uiso 1 calc R
H82B H 0.2917 0.2083 0.8331 0.053 Uiso 1 calc R
C83 C 0.4530(7) 0.2074(5) 0.8513(4) 0.058(2) Uani 1 d .
H83A H 0.4698 0.2423 0.8966 0.070 Uiso 1 calc R
H83B H 0.4994 0.2146 0.8165 0.070 Uiso 1 calc R
H83C H 0.4653 0.1606 0.8762 0.070 Uiso 1 calc R
C91 C -0.4674(4) 0.0322(3) 0.1963(4) 0.0325(12) Uani 1 d .
H91A H -0.3979 0.0173 0.2371 0.039 Uiso 1 calc R
H91B H -0.4928 -0.0050 0.1533 0.039 Uiso 1 calc R
C92 C -0.5470(4) 0.0420(3) 0.2417(3) 0.0329(12) Uani 1 d .
H92A H -0.6147 0.0602 0.2014 0.039 Uiso 1 calc R
H92B H -0.5192 0.0771 0.2870 0.039 Uiso 1 calc R
C93 C -0.5707(5) -0.0253(4) 0.2808(4) 0.0361(13) Uani 1 d .
H93A H -0.5956 -0.0611 0.2360 0.043 Uiso 1 calc R
H93B H -0.5035 -0.0425 0.3229 0.043 Uiso 1 calc R
C94 C -0.6546(6) -0.0159(5) 0.3235(4) 0.0519(18) Uani 1 d .
H94A H -0.6670 -0.0604 0.3475 0.062 Uiso 1 calc R
H94B H -0.7217 0.0002 0.2819 0.062 Uiso 1 calc R
H94C H -0.6297 0.0187 0.3688 0.062 Uiso 1 calc R
N1 N -0.0228(3) 0.0926(2) 0.5594(2) 0.0177(7) Uani 1 d .
N2 N -0.0269(4) 0.2701(3) 0.7043(3) 0.0291(10) Uani 1 d D
H2A H -0.051(5) 0.269(3) 0.747(3) 0.022(15) Uiso 1 d D
H2B H 0.002(5) 0.306(3) 0.690(4) 0.035(18) Uiso 1 d D
N3 N 0.6396(3) 0.3012(2) 0.4586(2) 0.0196(8) Uani 1 d .
N4 N 0.8536(4) 0.4577(3) 0.4503(4) 0.0441(13) Uani 1 d D
H41 H 0.822(7) 0.492(4) 0.419(5) 0.08(3) Uiso 1 d D
H42 H 0.915(5) 0.456(5) 0.490(5) 0.08(3) Uiso 1 d D
N5 N 0.6169(3) 0.1475(2) 0.4374(2) 0.0170(7) Uani 1 d .
N6 N 0.8316(3) -0.0066(2) 0.4132(2) 0.0146(7) Uani 1 d .
H61 H 0.843(5) -0.004(3) 0.362(4) 0.022(14) Uiso 1 d .
H62 H 0.802(5) -0.049(4) 0.415(4) 0.037(18) Uiso 1 d .
O1 O 0.0458(2) 0.05709(17) 0.41593(18) 0.0161(6) Uani 1 d .
O2 O -0.0802(2) 0.0492(2) 0.2885(2) 0.0213(7) Uani 1 d D
O3 O 0.3944(2) 0.16533(18) 0.45664(18) 0.0171(6) Uani 1 d .
O4 O 0.4120(2) 0.23778(17) 0.36005(19) 0.0167(6) Uiso 1 d .
O5 O 0.1135(2) 0.28293(19) 0.10061(19) 0.0205(7) Uani 1 d .
O6 O -0.0140(2) 0.20454(19) 0.05522(19) 0.0214(7) Uani 1 d .
O7 O -0.2144(3) 0.1551(3) 0.0273(3) 0.0392(10) Uani 1 d .
H70 H -0.146(7) 0.167(5) 0.039(5) 0.059 Uiso 1 d .
O8 O 0.3049(3) 0.1330(2) 0.5852(2) 0.0337(9) Uani 1 d .
H81 H 0.3194 0.1475 0.5426 0.051 Uiso 1 calc R
O9 O -0.4524(3) 0.0949(2) 0.1558(3) 0.0398(10) Uani 1 d .
H90 H -0.3908 0.0950 0.1511 0.060 Uiso 1 calc R
O10 O -0.2524(3) 0.0809(3) 0.1498(3) 0.0357(10) Uani 1 d D
H101 H -0.239(6) 0.102(4) 0.113(4) 0.04(2) Uiso 1 d D
H102 H -0.206(5) 0.072(5) 0.193(4) 0.08(3) Uiso 1 d D
Ni1 Ni 0.53753(4) 0.22617(3) 0.47213(3) 0.01418(15) Uani 1 d .
Ni2 Ni 0.0000 0.0000 0.5000 0.01233(18) Uani 1 d S
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
O2 C1 O1 124.8(4) . .
O2 C1 C2 120.2(4) . .
O1 C1 C2 115.0(3) . .
C9 C2 C3 119.5(4) . .
C9 C2 C1 122.1(3) . .
C3 C2 C1 118.4(4) . .
C4 C3 C2 119.9(4) . .
C6 C4 C3 120.2(4) . .
C6 C4 C5 120.1(4) . .
C3 C4 C5 119.7(4) . .
O3 C5 O4 120.1(4) . .
O3 C5 C4 121.2(4) . .
O4 C5 C4 118.8(4) . .
O3 C5 Ni1 62.2(2) . .
O4 C5 Ni1 57.9(2) . .
C4 C5 Ni1 175.6(3) . .
C4 C6 C7 119.8(4) . .
C9 C7 C6 120.3(4) . .
C9 C7 C8 122.3(4) . .
C6 C7 C8 117.2(4) . .
O5 C8 O6 120.4(4) . .
O5 C8 C7 119.3(4) . .
O6 C8 C7 120.2(4) . .
O5 C8 Ni1 57.7(2) . 4_565
O6 C8 Ni1 63.3(2) . 4_565
C7 C8 Ni1 168.1(3) . 4_565
C7 C9 C2 120.1(4) . .
N1 C10 C11 124.0(5) . .
C10 C11 C12 120.6(4) . .
N2 C12 C11 122.3(4) . .
N2 C12 C13 121.5(5) . .
C11 C12 C13 116.2(4) . .
C14 C13 C12 119.1(4) . .
N1 C14 C13 125.2(4) . .
N3 C20 C21 124.1(4) . .
C20 C21 C22 119.3(5) . .
N4 C22 C23 120.6(5) . .
N4 C22 C21 122.4(6) . .
C23 C22 C21 117.0(5) . .
C24 C23 C22 119.9(4) . .
N3 C24 C23 123.4(5) . .
N5 C30 C31 123.7(4) . .
C30 C31 C32 119.5(4) . .
C31 C32 N6 121.5(4) . .
C31 C32 C33 117.8(4) . .
N6 C32 C33 120.6(4) . .
C34 C33 C32 118.7(4) . .
N5 C34 C33 124.1(4) . .
O7 C71 C72 113.8(5) . .
C73 C72 C71 111.4(6) . .
C72 C73 C74 112.1(7) . .
O8 C80 C81 109.9(5) . .
C80 C81 C82 112.3(5) . .
C83 C82 C81 113.9(6) . .
O9 C91 C92 111.3(5) . .
C91 C92 C93 112.7(5) . .
C94 C93 C92 112.6(6) . .
C14 N1 C10 114.8(4) . .
C14 N1 Ni2 122.2(3) . .
C10 N1 Ni2 122.7(3) . .
C20 N3 C24 116.3(4) . .
C20 N3 Ni1 124.2(3) . .
C24 N3 Ni1 119.4(3) . .
C34 N5 C30 116.2(4) . .
C34 N5 Ni1 119.9(3) . .
C30 N5 Ni1 123.0(3) . .
C32 N6 Ni2 119.0(3) . 1_655
C1 O1 Ni2 136.6(3) . .
C5 O3 Ni1 86.7(2) . .
C5 O4 Ni1 90.6(2) . .
C8 O5 Ni1 91.2(2) . 4_565
C8 O6 Ni1 85.3(3) . 4_565
N5 Ni1 N3 94.29(16) . .
N5 Ni1 O5 96.52(14) . 4_666
N3 Ni1 O5 93.50(15) . 4_666
N5 Ni1 O4 99.00(13) . .
N3 Ni1 O4 100.72(14) . .
O5 Ni1 O4 158.03(13) 4_666 .
N5 Ni1 O3 94.24(14) . .
N3 Ni1 O3 162.32(14) . .
O5 Ni1 O3 100.87(13) 4_666 .
O4 Ni1 O3 62.61(12) . .
N5 Ni1 O6 158.73(13) . 4_666
N3 Ni1 O6 89.57(15) . 4_666
O5 Ni1 O6 62.34(12) 4_666 4_666
O4 Ni1 O6 100.81(12) . 4_666
O3 Ni1 O6 88.06(13) . 4_666
N5 Ni1 C8 127.62(15) . 4_666
N3 Ni1 C8 89.09(16) . 4_666
O5 Ni1 C8 31.15(14) 4_666 4_666
O4 Ni1 C8 131.64(14) . 4_666
O3 Ni1 C8 97.87(13) . 4_666
O6 Ni1 C8 31.40(13) 4_666 4_666
N5 Ni1 C5 98.49(15) . .
N3 Ni1 C5 131.84(15) . .
O5 Ni1 C5 130.36(14) 4_666 .
O4 Ni1 C5 31.47(14) . .
O3 Ni1 C5 31.15(13) . .
O6 Ni1 C5 94.39(13) 4_666 .
C8 Ni1 C5 117.25(14) 4_666 .
O1 Ni2 N1 90.58(14) 3_556 .
O1 Ni2 N1 89.42(14) . .
O1 Ni2 N1 89.42(14) 3_556 3_556
O1 Ni2 N1 90.58(14) . 3_556
O1 Ni2 N6 92.17(13) 3_556 3_656
O1 Ni2 N6 87.83(13) . 3_656
N1 Ni2 N6 84.81(14) . 3_656
N1 Ni2 N6 95.19(14) 3_556 3_656
O1 Ni2 N6 87.83(13) 3_556 1_455
O1 Ni2 N6 92.17(13) . 1_455
N1 Ni2 N6 95.19(14) . 1_455
N1 Ni2 N6 84.81(14) 3_556 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.260(5) .
C1 O1 1.266(5) .
C1 C2 1.503(6) .
C2 C9 1.394(6) .
C2 C3 1.397(5) .
C3 C4 1.395(6) .
C4 C6 1.385(6) .
C4 C5 1.486(5) .
C5 O3 1.264(5) .
C5 O4 1.274(5) .
C5 Ni1 2.439(4) .
C6 C7 1.392(5) .
C7 C9 1.385(6) .
C7 C8 1.490(6) .
C8 O5 1.260(6) .
C8 O6 1.273(5) .
C8 Ni1 2.435(4) 4_565
C10 N1 1.359(6) .
C10 C11 1.367(7) .
C11 C12 1.396(7) .
C12 N2 1.352(7) .
C12 C13 1.403(6) .
C13 C14 1.377(7) .
C14 N1 1.346(6) .
C20 N3 1.347(6) .
C20 C21 1.357(7) .
C21 C22 1.405(7) .
C22 N4 1.352(7) .
C22 C23 1.387(8) .
C23 C24 1.367(7) .
C24 N3 1.349(5) .
C30 N5 1.354(6) .
C30 C31 1.375(6) .
C31 C32 1.378(7) .
C32 N6 1.398(6) .
C32 C33 1.401(6) .
C33 C34 1.379(7) .
C34 N5 1.338(7) .
C71 O7 1.426(7) .
C71 C72 1.506(10) .
C72 C73 1.501(11) .
C73 C74 1.530(11) .
C80 O8 1.420(6) .
C80 C81 1.505(7) .
C81 C82 1.531(8) .
C82 C83 1.501(11) .
C91 O9 1.425(7) .
C91 C92 1.492(8) .
C92 C93 1.525(9) .
C93 C94 1.508(9) .
N1 Ni2 2.104(4) .
N3 Ni1 2.032(4) .
N5 Ni1 2.026(4) .
N6 Ni2 2.223(3) 1_655
O1 Ni2 2.021(3) .
O3 Ni1 2.161(3) .
O4 Ni1 2.067(3) .
O5 Ni1 2.059(3) 4_565
O6 Ni1 2.183(3) 4_565
Ni1 O5 2.059(3) 4_666
Ni1 O6 2.183(3) 4_666
Ni1 C8 2.435(4) 4_666
Ni2 O1 2.021(3) 3_556
Ni2 N1 2.104(4) 3_556
Ni2 N6 2.223(3) 3_656
Ni2 N6 2.223(3) 1_455
