#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/49/7114974.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_7114974
loop_
_publ_author_name
'Papaefstathiou, Giannis S.'
'Escuer, Albert'
'Vicente, Ramon'
'Font-Bardia, Merce'
'Solans, Xavier'
'Perlepes, Spyros P.'
_publ_section_title
;
 Reactivity in polynuclear transition metal chemistry as a means to obtain
 high-spin molecules: substitution of µ4-OH-- by η1,µ4-N3--
 increases nine times the ground-state S value of a nonanuclear nickel(ii)
 cage
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2414
_journal_paper_doi               10.1039/b106472j
_journal_year                    2001
_chemical_formula_moiety
'C60 H56 N14 NI9 O24  4 (C3 H7 N O)  4.5(H2O)'
_chemical_formula_sum            'C72 H93 N18 Ni9 O32.5'
_chemical_formula_weight         2258.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.841(8)
_cell_length_b                   17.841(8)
_cell_length_c                   14.008(3)
_cell_measurement_reflns_used    23354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.89
_cell_measurement_theta_min      2.71
_cell_volume                     4459(3)
_computing_cell_refinement       MARXDS
_computing_data_collection       MARXDS
_computing_data_reduction        MARSCALE
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.819
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device_type  'mar2400 - image plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24451
_diffrn_reflns_theta_full        28.89
_diffrn_reflns_theta_max         28.89
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.948
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
phi-scan, North, Phillips and Mathews, 1968, Acta Cryst, A24, 351-359
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.074
_refine_ls_extinction_expression Fc
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.215
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0785P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                3417
_reflns_number_total             5241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106472j.txt
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0785P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0785P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P4/n
_cod_original_formula_sum        'C72 H93 N18 Ni9 O32.50'
_cod_database_code               7114974
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
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
Ni1 Ni 0.7500 0.7500 0.39309(5) 0.03751(17) Uani 1 d S
Ni2 Ni 0.868607(18) 0.720393(19) 0.22307(3) 0.04108(12) Uani 1 d .
Ni3 Ni 0.754705(19) 0.627417(19) 0.56316(3) 0.04174(13) Uani 1 d .
O1 O 0.80737(9) 0.65780(10) 0.31463(14) 0.0436(4) Uani 1 d .
O2 O 0.82850(10) 0.67348(10) 0.47169(14) 0.0450(5) Uani 1 d .
O3 O 0.88159(12) 0.64143(12) 0.11864(16) 0.0569(6) Uani 1 d .
O4 O 0.93557(12) 0.78634(12) 0.14379(17) 0.0580(5) Uani 1 d .
O5 O 0.83195(12) 0.59568(12) 0.66419(17) 0.0583(6) Uani 1 d .
O6 O 0.67996(11) 0.57728(12) 0.64758(17) 0.0569(5) Uani 1 d .
N1 N 0.95344(12) 0.67066(12) 0.29815(18) 0.0437(5) Uani 1 d .
N3 N 0.7500 0.7500 0.1699(3) 0.0330(9) Uani 1 d S
N2 N 0.77996(12) 0.53384(11) 0.48580(18) 0.0430(5) Uani 1 d .
N4 N 0.7500 0.7500 0.0858(9) 0.094(3) Uani 1 d S
N5 N 0.7500 0.7500 -0.0020(8) 0.145(4) Uani 1 d S
N6 N 0.7500 0.7500 0.6160(3) 0.0390(10) Uani 1 d S
N7 N 0.7500 0.7500 0.7039(9) 0.096(3) Uani 1 d S
N8 N 0.7500 0.7500 0.7940(7) 0.136(4) Uani 1 d S
C1 C 0.84746(14) 0.62833(14) 0.39300(18) 0.0365(6) Uani 1 d .
C2 C 0.93199(14) 0.63099(13) 0.3735(2) 0.0405(6) Uani 1 d .
C3 C 0.98139(16) 0.59017(16) 0.4285(2) 0.0501(7) Uani 1 d .
C4 C 1.05565(19) 0.5878(2) 0.4002(3) 0.0605(9) Uani 1 d .
C5 C 1.07860(18) 0.62632(19) 0.3211(3) 0.0609(9) Uani 1 d .
C6 C 1.02621(17) 0.66776(18) 0.2720(3) 0.0552(8) Uani 1 d .
C7 C 0.82437(14) 0.54645(14) 0.4112(2) 0.0410(6) Uani 1 d .
C8 C 0.84953(17) 0.48868(16) 0.3526(3) 0.0501(7) Uani 1 d .
C9 C 0.82847(18) 0.41693(16) 0.3749(3) 0.0594(9) Uani 1 d .
H9 H 0.8449 0.3773 0.3372 0.071 Uiso 1 calc R
C10 C 0.78368(19) 0.40318(18) 0.4516(3) 0.0638(9) Uani 1 d .
C11 C 0.76026(17) 0.46253(16) 0.5065(3) 0.0517(8) Uani 1 d .
C12 C 0.84957(17) 0.57998(18) 0.1126(2) 0.0529(7) Uani 1 d .
C13 C 0.8923(3) 0.5173(2) 0.0604(4) 0.0926(14) Uani 1 d .
H13 H 0.9438 0.5176 0.0803 0.111 Uiso 1 calc R
H13A H 0.8896 0.5256 -0.0073 0.111 Uiso 1 calc R
H13B H 0.8702 0.4697 0.0756 0.111 Uiso 1 calc R
C14 C 0.89646(18) 0.62112(17) 0.6808(2) 0.0510(7) Uani 1 d .
C15 C 0.9458(2) 0.57603(19) 0.7457(3) 0.0722(11) Uani 1 d .
H15 H 0.9927 0.6015 0.7541 0.087 Uiso 1 calc R
H15A H 0.9545 0.5276 0.7180 0.087 Uiso 1 calc R
H15B H 0.9217 0.5702 0.8065 0.087 Uiso 1 calc R
N9 N 0.7298(2) 0.4934(3) 0.8878(3) 0.1052(13) Uani 1 d .
O7 O 0.7370(3) 0.3884(3) 0.7882(5) 0.179(2) Uani 1 d .
C16 C 0.7406(4) 0.5773(3) 0.8952(4) 0.133(2) Uani 1 d .
H16 H 0.7467 0.5910 0.9610 0.160 Uiso 1 calc R
H16A H 0.6976 0.6024 0.8693 0.160 Uiso 1 calc R
H16B H 0.7845 0.5916 0.8601 0.160 Uiso 1 calc R
C17 C 0.6947(4) 0.4578(5) 0.9719(5) 0.172(3) Uani 1 d .
H17 H 0.6857 0.4950 1.0201 0.206 Uiso 1 calc R
H17A H 0.7275 0.4199 0.9968 0.206 Uiso 1 calc R
H17B H 0.6479 0.4353 0.9535 0.206 Uiso 1 calc R
C18 C 0.7504(3) 0.4609(3) 0.8043(5) 0.1151(19) Uani 1 d .
H18 H 0.7742 0.4895 0.7578 0.138 Uiso 1 calc R
O1W O 0.7500 0.2500 0.3225(6) 0.170(3) Uani 1 d S
O2W O 0.7500 0.2500 0.944(2) 0.170 Uiso 0.25 d SP
O2W' O 0.6679(7) 0.2784(6) 0.8882(7) 0.170 Uiso 0.50 d P
H3 H 0.9638(19) 0.5577(18) 0.498(2) 0.065(9) Uiso 1 d .
H4 H 1.093(3) 0.567(3) 0.421(3) 0.098(15) Uiso 1 d .
H5 H 1.1171(18) 0.6311(17) 0.302(2) 0.044(9) Uiso 1 d .
H6 H 1.0297(17) 0.6990(19) 0.219(2) 0.052(9) Uiso 1 d .
H8 H 0.8810(16) 0.5007(16) 0.306(2) 0.040(8) Uiso 1 d .
H10 H 0.7736(14) 0.3502(16) 0.457(2) 0.037(7) Uiso 1 d .
H11 H 0.7306(17) 0.4564(16) 0.557(2) 0.042(8) Uiso 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 0.0033 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
O1 Ni1 O1 120.87(10) 4_565 2_655
O1 Ni1 O1 75.91(5) 4_565 3_665
O1 Ni1 O1 75.91(5) 2_655 3_665
O1 Ni1 O1 75.91(5) 4_565 .
O1 Ni1 O1 75.91(4) 2_655 .
O1 Ni1 O1 120.87(10) 3_665 .
O1 Ni1 O2 167.96(6) 4_565 2_655
O1 Ni1 O2 60.40(7) 2_655 2_655
O1 Ni1 O2 93.48(7) 3_665 2_655
O1 Ni1 O2 115.05(6) . 2_655
O1 Ni1 O2 115.05(6) 4_565 .
O1 Ni1 O2 93.48(7) 2_655 .
O1 Ni1 O2 167.96(6) 3_665 .
O1 Ni1 O2 60.40(7) . .
O2 Ni1 O2 76.08(5) 2_655 .
O1 Ni1 O2 60.40(7) 4_565 4_565
O1 Ni1 O2 167.96(6) 2_655 4_565
O1 Ni1 O2 115.05(6) 3_665 4_565
O1 Ni1 O2 93.48(7) . 4_565
O2 Ni1 O2 121.25(10) 2_655 4_565
O2 Ni1 O2 76.08(5) . 4_565
O1 Ni1 O2 93.48(7) 4_565 3_665
O1 Ni1 O2 115.05(6) 2_655 3_665
O1 Ni1 O2 60.40(7) 3_665 3_665
O1 Ni1 O2 167.96(6) . 3_665
O2 Ni1 O2 76.08(5) 2_655 3_665
O2 Ni1 O2 121.25(10) . 3_665
O2 Ni1 O2 76.08(5) 4_565 3_665
O4 Ni2 O1 174.07(9) . .
O4 Ni2 O3 86.60(9) . .
O1 Ni2 O3 97.74(9) . .
O4 Ni2 N1 95.63(9) . .
O1 Ni2 N1 80.44(8) . .
O3 Ni2 N1 89.15(9) . .
O4 Ni2 O1 92.22(9) . 2_655
O1 Ni2 O1 84.14(11) . 2_655
O3 Ni2 O1 170.76(8) . 2_655
N1 Ni2 O1 100.09(8) . 2_655
O4 Ni2 N3 103.46(10) . .
O1 Ni2 N3 80.53(9) . .
O3 Ni2 N3 91.76(11) . .
N1 Ni2 N3 160.90(10) . .
O1 Ni2 N3 79.59(9) 2_655 .
O6 Ni3 O2 176.49(9) . .
O6 Ni3 N2 95.48(9) . .
O2 Ni3 N2 81.46(8) . .
O6 Ni3 O5 85.21(9) . .
O2 Ni3 O5 96.45(9) . .
N2 Ni3 O5 89.56(9) . .
O6 Ni3 O2 93.94(9) . 4_565
O2 Ni3 O2 84.81(11) . 4_565
N2 Ni3 O2 97.78(8) . 4_565
O5 Ni3 O2 172.66(9) . 4_565
O6 Ni3 N6 102.15(10) . .
O2 Ni3 N6 80.86(10) . .
N2 Ni3 N6 162.27(11) . .
O5 Ni3 N6 93.71(11) . .
O2 Ni3 N6 79.33(10) 4_565 .
C1 O1 Ni2 115.18(14) . .
C1 O1 Ni2 141.05(16) . 4_565
Ni2 O1 Ni2 97.93(9) . 4_565
C1 O1 Ni1 97.13(14) . .
Ni2 O1 Ni1 98.83(8) . .
Ni2 O1 Ni1 97.44(7) 4_565 .
C1 O2 Ni3 114.98(15) . .
C1 O2 Ni3 141.98(16) . 2_655
Ni3 O2 Ni3 97.99(9) . 2_655
C1 O2 Ni1 96.55(14) . .
Ni3 O2 Ni1 98.77(8) . .
Ni3 O2 Ni1 96.54(8) 2_655 .
C12 O3 Ni2 127.3(2) . .
C12 O4 Ni2 126.39(19) 2_655 .
C14 O5 Ni3 129.9(2) . .
C14 O6 Ni3 128.3(2) 4_565 .
C2 N1 C6 118.2(3) . .
C2 N1 Ni2 115.27(17) . .
C6 N1 Ni2 126.1(2) . .
N4 N3 Ni2 108.86(11) . 2_655
N4 N3 Ni2 108.86(11) . .
Ni2 N3 Ni2 84.00(7) 2_655 .
N4 N3 Ni2 108.86(11) . 4_565
Ni2 N3 Ni2 142.3(2) 2_655 4_565
Ni2 N3 Ni2 84.00(7) . 4_565
N4 N3 Ni2 108.86(11) . 3_665
Ni2 N3 Ni2 84.00(7) 2_655 3_665
Ni2 N3 Ni2 142.3(2) . 3_665
Ni2 N3 Ni2 84.00(7) 4_565 3_665
C7 N2 C11 118.9(3) . .
C7 N2 Ni3 114.21(17) . .
C11 N2 Ni3 126.8(2) . .
N3 N4 N5 180.000(4) . .
N7 N6 Ni3 108.68(11) . 2_655
N7 N6 Ni3 108.68(11) . .
Ni3 N6 Ni3 84.11(7) 2_655 .
N7 N6 Ni3 108.68(11) . 4_565
Ni3 N6 Ni3 142.6(2) 2_655 4_565
Ni3 N6 Ni3 84.11(7) . 4_565
N7 N6 Ni3 108.68(11) . 3_665
Ni3 N6 Ni3 84.11(7) 2_655 3_665
Ni3 N6 Ni3 142.6(2) . 3_665
Ni3 N6 Ni3 84.11(7) 4_565 3_665
N6 N7 N8 180.000(6) . .
O2 C1 O1 105.9(2) . .
O2 C1 C2 111.0(2) . .
O1 C1 C2 110.4(2) . .
O2 C1 C7 110.4(2) . .
O1 C1 C7 110.3(2) . .
C2 C1 C7 108.8(2) . .
N1 C2 C3 122.8(2) . .
N1 C2 C1 116.2(2) . .
C3 C2 C1 120.8(3) . .
C4 C3 C2 117.9(3) . .
C4 C3 H3 118.6(16) . .
C2 C3 H3 123.5(16) . .
C5 C4 C3 120.3(3) . .
C5 C4 H4 106(3) . .
C3 C4 H4 134(3) . .
C4 C5 C6 118.1(3) . .
C4 C5 H5 129(3) . .
C6 C5 H5 113(3) . .
N1 C6 C5 122.6(3) . .
N1 C6 H6 104.9(19) . .
C5 C6 H6 132.5(19) . .
N2 C7 C8 122.0(3) . .
N2 C7 C1 116.8(2) . .
C8 C7 C1 121.2(3) . .
C9 C8 C7 118.0(3) . .
C9 C8 H8 124.6(19) . .
C7 C8 H8 117.3(19) . .
C8 C9 C10 120.6(3) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C9 C10 C11 118.8(3) . .
C9 C10 H10 110.6(17) . .
C11 C10 H10 130.6(17) . .
N2 C11 C10 121.8(3) . .
N2 C11 H11 116.2(19) . .
C10 C11 H11 122.0(19) . .
O3 C12 O4 126.4(3) . 4_565
O3 C12 C13 116.5(3) . .
O4 C12 C13 117.1(3) 4_565 .
C12 C13 H13 109.5 . .
C12 C13 H13A 109.5 . .
H13 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O6 C14 O5 125.5(3) 2_655 .
O6 C14 C15 117.4(3) 2_655 .
O5 C14 C15 117.1(3) . .
C14 C15 H15 109.5 . .
C14 C15 H15A 109.5 . .
H15 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C18 N9 C17 128.2(6) . .
C18 N9 C16 116.6(5) . .
C17 N9 C16 115.2(5) . .
N9 C16 H16 109.5 . .
N9 C16 H16A 109.5 . .
H16 C16 H16A 109.5 . .
N9 C16 H16B 109.5 . .
H16 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N9 C17 H17 109.5 . .
N9 C17 H17A 109.5 . .
H17 C17 H17A 109.5 . .
N9 C17 H17B 109.5 . .
H17 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O7 C18 N9 120.7(6) . .
O7 C18 H18 119.6 . .
N9 C18 H18 119.6 . .
O2W O2W O2W' 117.0(10) 6_667 3_655
O2W O2W O2W' 117.0(9) 6_667 .
O2W' O2W O2W' 126.1(19) 3_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.227(2) 4_565
Ni1 O1 2.227(2) 2_655
Ni1 O1 2.227(2) 3_665
Ni1 O1 2.227(2) .
Ni1 O2 2.244(2) 2_655
Ni1 O2 2.244(2) .
Ni1 O2 2.244(2) 4_565
Ni1 O2 2.244(2) 3_665
Ni2 O4 2.011(2) .
Ni2 O1 2.0213(19) .
Ni2 O3 2.044(2) .
Ni2 N1 2.046(2) .
Ni2 O1 2.0676(19) 2_655
Ni2 N3 2.3048(18) .
Ni3 O6 1.994(2) .
Ni3 O2 2.0127(19) .
Ni3 N2 2.041(2) .
Ni3 O5 2.055(2) .
Ni3 O2 2.0882(19) 4_565
Ni3 N6 2.3103(18) .
O1 C1 1.412(3) .
O1 Ni2 2.0676(19) 4_565
O2 C1 1.406(3) .
O2 Ni3 2.0882(19) 2_655
O3 C12 1.239(4) .
O4 C12 1.241(4) 2_655
O5 C14 1.259(4) .
O6 C14 1.240(4) 4_565
N1 C2 1.327(4) .
N1 C6 1.350(4) .
N3 N4 1.178(12) .
N3 Ni2 2.3048(18) 2_655
N3 Ni2 2.3048(18) 4_565
N3 Ni2 2.3048(18) 3_665
N2 C7 1.330(4) .
N2 C11 1.351(4) .
N4 N5 1.230(13) .
N6 N7 1.231(12) .
N6 Ni3 2.3103(18) 2_655
N6 Ni3 2.3103(18) 4_565
N6 Ni3 2.3103(18) 3_665
N7 N8 1.262(13) .
C1 C2 1.533(4) .
C1 C7 1.539(4) .
C2 C3 1.379(4) .
C3 C4 1.383(5) .
C3 H3 1.17(3) .
C4 C5 1.367(5) .
C4 H4 0.81(5) .
C5 C6 1.376(5) .
C5 H5 0.74(3) .
C6 H6 0.92(3) .
C7 C8 1.392(4) .
C8 C9 1.370(5) .
C8 H8 0.89(3) .
C9 C10 1.362(5) .
C9 H9 0.9300 .
C10 C11 1.373(5) .
C10 H10 0.97(3) .
C11 H11 0.89(3) .
C12 O4 1.241(4) 4_565
C12 C13 1.538(5) .
C13 H13 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C14 O6 1.240(4) 2_655
C14 C15 1.499(4) .
C15 H15 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
N9 C18 1.356(7) .
N9 C17 1.478(7) .
N9 C16 1.513(7) .
O7 C18 1.335(7) .
C16 H16 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C17 H17 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C18 H18 0.9300 .
O2W O2W 1.56(6) 6_667
O2W O2W' 1.739(18) 3_655
O2W O2W' 1.739(18) .
