#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014009.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_7014009
loop_
_publ_author_name
'Zhao, Liang'
'Niel, Virginie'
'Thompson, Laurence K.'
'Xu, Zhiqiang'
'Milway, Victoria A.'
'Harvey, Rosemary G.'
'Miller, David O.'
'Wilson, Claire'
'Leech, Michael'
'Howard, Judith A. K.'
'Heath, Sarah L.'
_publ_section_title
;
 Self-assembled polynuclear clusters derived from some flexible
 polydentate dihydrazide ligands.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1446
_journal_page_last               1455
_journal_paper_doi               10.1039/b317091h
_journal_year                    2004
_chemical_formula_sum            'C84 H115 B6 F24 N48 Ni4 O27.5'
_chemical_formula_weight         2992.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :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            12
_cell_length_a                   24.5027(8)
_cell_length_b                   24.5027(8)
_cell_length_c                   84.524(5)
_cell_measurement_temperature    193(2)
_cell_volume                     43948(3)
_computing_cell_refinement       'Bruker SMART (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SHELXTL (Sheldrick, 1997)'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       105
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            71552
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.8669
_exptl_absorpt_correction_T_min  0.7659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             18396
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.770
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         10009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1840P)²+322.9337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2703
_refine_ls_wR_factor_ref         0.2914
_reflns_number_gt                7874
_reflns_number_total             10009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b317091h.txt
_cod_data_source_block           shelxl_(7)
_cod_original_sg_symbol_H-M      R-3c
_cod_original_formula_sum        'C84 H115 B6 F24 N48 Ni4 O27.50'
_cod_database_code               7014009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'x, x-y, z+1/2'
'-x+y, y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, -z-1/2'
'-x, -x+y, -z-1/2'
'x-y, -y, -z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'y+2/3, x+1/3, -z-1/6'
'-x+2/3, -x+y+1/3, -z-1/6'
'x-y+2/3, -y+1/3, -z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'y+1/3, x+2/3, -z+1/6'
'-x+1/3, -x+y+2/3, -z+1/6'
'x-y+1/3, -y+2/3, -z+1/6'
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 0.18028(3) 0.21357(3) 0.138701(7) 0.0343(2) Uani 1 1 d . . .
Ni2 Ni 0.0000 0.0000 0.047640(11) 0.0311(3) Uani 1 3 d S . .
F1 F 0.2140(4) 0.9516(4) 0.00914(7) 0.129(3) Uani 1 1 d . . .
F2 F 0.2289(2) 0.9845(2) 0.03445(5) 0.0754(11) Uani 1 1 d . . .
F3 F 0.1594(2) 0.99428(19) 0.01916(5) 0.0690(10) Uani 1 1 d . . .
F4 F 0.1412(3) 0.8980(3) 0.02691(11) 0.149(3) Uani 1 1 d . . .
F5 F 0.3576(14) 0.2286(14) 0.0513(3) 0.123(8) Uiso 0.25 1 d P . .
F6 F 0.4100(5) 0.3339(5) 0.05095(14) 0.101(3) Uiso 0.50 1 d P . .
F7 F 0.3575(8) 0.2751(8) 0.0319(2) 0.152(5) Uiso 0.50 1 d P . .
F8 F 0.4366(7) 0.2947(7) 0.02971(18) 0.129(4) Uiso 0.50 1 d P . .
F9 F 0.4079(11) 0.2374(11) 0.0509(3) 0.098(6) Uiso 0.25 1 d P . .
F10 F 0.3800 0.9512 0.0695 0.0463(13) Uiso 0.50 1 d P . .
F11 F 0.2776 0.9443 0.0715 0.0683(19) Uiso 0.50 1 d P . .
F12 F 0.3246 0.9343 0.0956 0.103(3) Uiso 0.50 1 d P . .
F13 F 0.2834 0.8511 0.0776 0.0350(11) Uiso 0.50 1 d P . .
O1 O 0.16572(15) 0.16202(16) 0.08732(4) 0.0388(8) Uani 1 1 d . . .
O2 O 0.00207(15) 0.07998(16) 0.09366(4) 0.0354(7) Uani 1 1 d . . .
O3 O -0.07092(19) 0.13188(18) 0.15806(5) 0.0559(11) Uani 1 1 d . . .
O4 O 0.02237(14) 0.09241(14) 0.13474(4) 0.0321(7) Uani 1 1 d . . .
O5 O 0.5110(3) 0.1589(4) 0.05037(7) 0.109(2) Uani 1 1 d . . .
O6 O 0.7695(4) 0.4454(4) 0.01772(10) 0.112(2) Uani 1 1 d . . .
O7 O 0.1002(3) 0.3850(3) 0.00175(7) 0.096(2) Uani 1 1 d . . .
O8 O 0.7933(5) 0.6862(3) 0.06385(12) 0.073(3) Uani 0.50 1 d P . .
O9 O 0.6619(5) 0.6091(5) 0.05193(12) 0.076(3) Uani 0.50 1 d P . .
O10 O 0.0157(7) 0.3882(10) 0.02312(15) 0.132(7) Uani 0.50 1 d P . .
O11 O 0.5367(10) 0.9635(5) 0.0810(2) 0.149(8) Uani 0.50 1 d P . .
O12 O 0.6667 0.3333 0.0365(8) 0.21(2) Uani 0.50 3 d SP . .
N1 N 0.2623(2) 0.2078(2) 0.13858(5) 0.0456(10) Uani 1 1 d . . .
N2 N 0.1970(2) 0.0856(2) 0.10894(6) 0.0461(10) Uani 1 1 d . . .
N3 N 0.16481(17) 0.15218(19) 0.12036(5) 0.0340(8) Uani 1 1 d . . .
N4 N 0.11173(16) 0.12523(17) 0.11045(4) 0.0297(8) Uani 1 1 d . . .
N5 N 0.05999(17) 0.11160(18) 0.07099(4) 0.0302(8) Uani 1 1 d . . .
N6 N 0.01089(18) 0.07661(17) 0.06023(4) 0.0313(8) Uani 1 1 d . . .
N7 N -0.0229(2) 0.1501(2) 0.06355(6) 0.0523(12) Uani 1 1 d . . .
N8 N 0.0848(2) 0.0612(2) 0.03606(5) 0.0410(10) Uani 1 1 d . . .
N9 N 0.1999(2) 0.2652(2) 0.15972(5) 0.0440(10) Uani 1 1 d . . .
N10 N 0.1480(2) 0.1245(2) 0.18287(5) 0.0437(10) Uani 1 1 d . . .
N11 N 0.14255(19) 0.14401(18) 0.15583(5) 0.0349(8) Uani 1 1 d . . .
N12 N 0.11681(18) 0.08044(18) 0.15253(5) 0.0341(8) Uani 1 1 d . . .
N13 N 0.04344(19) 0.18965(18) 0.14326(5) 0.0363(9) Uani 1 1 d . . .
N14 N 0.10072(19) 0.22114(18) 0.13516(5) 0.0354(8) Uani 1 1 d . . .
N15 N 0.0665(3) 0.2895(3) 0.12583(7) 0.0630(14) Uani 1 1 d . . .
N16 N 0.2127(2) 0.2899(2) 0.12335(5) 0.0439(10) Uani 1 1 d . . .
C1 C 0.3110(3) 0.2374(3) 0.14840(8) 0.0619(17) Uani 1 1 d . . .
C2 C 0.3610(3) 0.2258(5) 0.14849(10) 0.086(3) Uani 1 1 d . . .
C3 C 0.3610(4) 0.1841(6) 0.13801(14) 0.111(4) Uani 1 1 d . . .
C4 C 0.3109(4) 0.1526(5) 0.12786(10) 0.083(2) Uani 1 1 d . . .
C5 C 0.2624(2) 0.1653(3) 0.12836(6) 0.0474(12) Uani 1 1 d . . .
C6 C 0.2045(2) 0.1327(2) 0.11834(6) 0.0376(10) Uani 1 1 d . . .
C7 C 0.1163(2) 0.1348(2) 0.09502(5) 0.0285(9) Uani 1 1 d . . .
C8 C 0.0524(2) 0.10498(19) 0.08667(5) 0.0279(8) Uani 1 1 d . . .
C9 C -0.0248(2) 0.1003(2) 0.05669(6) 0.0364(10) Uani 1 1 d . . .
C10 C 0.1370(2) 0.0712(2) 0.04407(6) 0.0392(11) Uani 1 1 d . . .
C11 C 0.1969(3) 0.1210(3) 0.04052(8) 0.0568(15) Uani 1 1 d . . .
C12 C 0.2023(3) 0.1588(4) 0.02762(10) 0.072(2) Uani 1 1 d . . .
C13 C 0.1498(4) 0.1471(4) 0.01930(9) 0.072(2) Uani 1 1 d . . .
C14 C 0.0920(3) 0.0990(3) 0.02393(7) 0.0546(14) Uani 1 1 d . . .
C15 C 0.2215(3) 0.3270(3) 0.16091(7) 0.0567(15) Uani 1 1 d . . .
C16 C 0.2284(4) 0.3571(3) 0.17499(9) 0.075(2) Uani 1 1 d . . .
C17 C 0.2106(5) 0.3223(4) 0.18853(9) 0.089(3) Uani 1 1 d . . .
C18 C 0.1871(4) 0.2578(3) 0.18759(8) 0.070(2) Uani 1 1 d . . .
C19 C 0.1825(3) 0.2307(2) 0.17308(6) 0.0427(11) Uani 1 1 d . . .
C20 C 0.1565(2) 0.1619(2) 0.17053(6) 0.0361(10) Uani 1 1 d . . .
C21 C -0.0512(2) 0.0996(2) 0.15232(6) 0.0368(10) Uani 1 1 d . . .
C22 C 0.0097(2) 0.1265(2) 0.14269(5) 0.0324(9) Uani 1 1 d . . .
C23 C 0.1083(3) 0.2704(2) 0.12723(6) 0.0426(11) Uani 1 1 d . . .
C24 C 0.1701(3) 0.3058(2) 0.11912(6) 0.0447(12) Uani 1 1 d . . .
C25 C 0.1830(4) 0.3521(3) 0.10797(9) 0.0659(17) Uani 1 1 d . . .
C26 C 0.2415(4) 0.3828(3) 0.10092(9) 0.072(2) Uani 1 1 d . . .
C27 C 0.2857(3) 0.3671(3) 0.10529(9) 0.0698(19) Uani 1 1 d . . .
C28 C 0.2692(3) 0.3196(3) 0.11667(8) 0.0594(15) Uani 1 1 d . . .
B1 B 0.1846(4) 0.9573(4) 0.02275(11) 0.066(2) Uani 1 1 d . . .
B2 B 0.3986(9) 0.2814(9) 0.0431(2) 0.074(4) Uiso 0.50 1 d P . .
B3 B 0.3289 0.9316 0.0797 0.087(5) Uiso 0.50 1 d P . .
H1 H 0.2288 0.0746 0.1083 0.054 Uiso 1 1 d . . .
H2 H 0.1592 0.0631 0.1030 0.054 Uiso 1 1 d . . .
H3 H 0.0059 0.1719 0.0719 0.060 Uiso 1 1 d . . .
H4 H -0.0515 0.1640 0.0603 0.060 Uiso 1 1 d . . .
H5 H 0.1593 0.1426 0.1932 0.051 Uiso 1 1 d . . .
H6 H 0.1308 0.0807 0.1815 0.051 Uiso 1 1 d . . .
H7 H 0.0271 0.2673 0.1315 0.071 Uiso 1 1 d . . .
H8 H 0.0753 0.3254 0.1199 0.071 Uiso 1 1 d . . .
H9 H 0.3114 0.2678 0.1556 0.070 Uiso 1 1 d . . .
H10 H 0.3945 0.2446 0.1559 0.099 Uiso 1 1 d . . .
H11 H 0.3954 0.1764 0.1376 0.130 Uiso 1 1 d . . .
H12 H 0.3104 0.1224 0.1206 0.105 Uiso 1 1 d . . .
H13 H 0.2331 0.1297 0.0467 0.068 Uiso 1 1 d . . .
H14 H 0.2425 0.1919 0.0244 0.085 Uiso 1 1 d . . .
H15 H 0.1536 0.1742 0.0109 0.082 Uiso 1 1 d . . .
H16 H 0.0553 0.0913 0.0182 0.063 Uiso 1 1 d . . .
H17 H 0.2344 0.3516 0.1515 0.064 Uiso 1 1 d . . .
H18 H 0.2432 0.4012 0.1753 0.088 Uiso 1 1 d . . .
H19 H 0.2145 0.3413 0.1986 0.101 Uiso 1 1 d . . .
H20 H 0.1731 0.2322 0.1970 0.083 Uiso 1 1 d . . .
H21 H 0.1520 0.3631 0.1050 0.078 Uiso 1 1 d . . .
H22 H 0.2511 0.4145 0.0933 0.085 Uiso 1 1 d . . .
H23 H 0.3271 0.3871 0.1007 0.081 Uiso 1 1 d . . .
H24 H 0.3003 0.3095 0.1200 0.068 Uiso 1 1 d . . .
H25 H 0.0726 0.1098 0.1158 0.035 Uiso 1 1 d . . .
H26 H 0.0977 0.1266 0.0674 0.035 Uiso 1 1 d . . .
H27 H 0.0842 0.0668 0.1468 0.035 Uiso 1 1 d . . .
H28 H 0.0344 0.2098 0.1496 0.035 Uiso 1 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N3 Ni1 N11 94.69(16) . . ?
N3 Ni1 N14 96.84(15) . . ?
N11 Ni1 N14 97.00(16) . . ?
N3 Ni1 N16 92.03(17) . . ?
N11 Ni1 N16 171.75(18) . . ?
N14 Ni1 N16 77.43(17) . . ?
N3 Ni1 N1 77.21(16) . . ?
N11 Ni1 N1 89.79(17) . . ?
N14 Ni1 N1 171.35(17) . . ?
N16 Ni1 N1 96.35(18) . . ?
N3 Ni1 N9 169.60(17) . . ?
N11 Ni1 N9 77.12(16) . . ?
N14 Ni1 N9 90.58(17) . . ?
N16 Ni1 N9 96.70(17) . . ?
N1 Ni1 N9 96.16(18) . . ?
N6 Ni2 N6 95.63(14) 3 2 ?
N6 Ni2 N6 95.63(14) 3 . ?
N6 Ni2 N6 95.64(14) 2 . ?
N6 Ni2 N8 76.98(16) 3 . ?
N6 Ni2 N8 172.22(16) 2 . ?
N6 Ni2 N8 87.62(16) . . ?
N6 Ni2 N8 172.22(16) 3 2 ?
N6 Ni2 N8 87.62(16) 2 2 ?
N6 Ni2 N8 76.98(16) . 2 ?
N8 Ni2 N8 100.01(15) . 2 ?
N6 Ni2 N8 87.62(16) 3 3 ?
N6 Ni2 N8 76.98(16) 2 3 ?
N6 Ni2 N8 172.22(16) . 3 ?
N8 Ni2 N8 100.01(15) . 3 ?
N8 Ni2 N8 100.01(15) 2 3 ?
F9 F5 B2 66(2) . . ?
B2 F7 F8 51.6(11) . . ?
B2 F8 F7 48.6(11) . . ?
F5 F9 B2 65(2) . . ?
F12 F11 B3 135.002(1) 34_455 . ?
F12 F11 B3 44.074(2) 34_455 34_455 ?
B3 F11 B3 103.472(4) . 34_455 ?
F11 F12 B3 94.2 34_455 . ?
C1 N1 C5 118.1(5) . . ?
C1 N1 Ni1 126.3(5) . . ?
C5 N1 Ni1 115.3(3) . . ?
C6 N3 N4 116.1(4) . . ?
C6 N3 Ni1 118.1(3) . . ?
N4 N3 Ni1 125.6(3) . . ?
C7 N4 N3 121.9(4) . . ?
C8 N5 N6 122.8(4) . . ?
C9 N6 N5 115.9(4) . . ?
C9 N6 Ni2 118.6(3) . . ?
N5 N6 Ni2 124.9(3) . . ?
C14 N8 C10 118.2(5) . . ?
C14 N8 Ni2 126.6(4) . . ?
C10 N8 Ni2 113.8(3) . . ?
C15 N9 C19 118.1(5) . . ?
C15 N9 Ni1 126.2(4) . . ?
C19 N9 Ni1 115.3(3) . . ?
C20 N11 N12 117.7(4) . . ?
C20 N11 Ni1 117.1(3) . . ?
N12 N11 Ni1 123.4(3) . . ?
C21 N12 N11 123.2(4) 3 . ?
C22 N13 N14 119.3(4) . . ?
C23 N14 N13 113.6(4) . . ?
C23 N14 Ni1 116.8(3) . . ?
N13 N14 Ni1 127.7(3) . . ?
C28 N16 C24 118.8(5) . . ?
C28 N16 Ni1 125.6(4) . . ?
C24 N16 Ni1 115.3(3) . . ?
N1 C1 C2 122.3(7) . . ?
C3 C2 C1 118.9(6) . . ?
C2 C3 C4 119.7(7) . . ?
C5 C4 C3 119.0(8) . . ?
N1 C5 C4 121.9(5) . . ?
N1 C5 C6 113.9(5) . . ?
C4 C5 C6 124.1(6) . . ?
N3 C6 N2 126.4(4) . . ?
N3 C6 C5 114.7(4) . . ?
N2 C6 C5 118.8(4) . . ?
O1 C7 N4 126.2(4) . . ?
O1 C7 C8 120.5(4) . . ?
N4 C7 C8 113.2(4) . . ?
O2 C8 N5 125.9(4) . . ?
O2 C8 C7 123.5(4) . . ?
N5 C8 C7 110.6(4) . . ?
N6 C9 N7 125.8(4) . . ?
N6 C9 C10 114.0(4) . 2 ?
N7 C9 C10 120.2(4) . 2 ?
N8 C10 C11 122.4(5) . . ?
N8 C10 C9 114.6(4) . 3 ?
C11 C10 C9 123.1(5) . 3 ?
C12 C11 C10 117.4(6) . . ?
C13 C12 C11 119.8(6) . . ?
C12 C13 C14 119.6(6) . . ?
N8 C14 C13 122.6(6) . . ?
N9 C15 C16 123.3(6) . . ?
C17 C16 C15 118.7(6) . . ?
C16 C17 C18 119.0(6) . . ?
C19 C18 C17 119.2(6) . . ?
N9 C19 C18 121.5(5) . . ?
N9 C19 C20 114.3(4) . . ?
C18 C19 C20 124.1(5) . . ?
N11 C20 N10 126.1(4) . . ?
N11 C20 C19 114.2(4) . . ?
N10 C20 C19 119.7(4) . . ?
O3 C21 N12 126.1(4) . 2 ?
O3 C21 C22 123.5(4) . . ?
N12 C21 C22 110.4(4) 2 . ?
O4 C22 N13 125.7(4) . . ?
O4 C22 C21 121.5(4) . . ?
N13 C22 C21 112.6(4) . . ?
N14 C23 N15 126.3(5) . . ?
N14 C23 C24 114.0(5) . . ?
N15 C23 C24 119.7(5) . . ?
N16 C24 C25 122.1(6) . . ?
N16 C24 C23 115.2(5) . . ?
C25 C24 C23 122.7(6) . . ?
C26 C25 C24 119.3(7) . . ?
C27 C26 C25 118.9(6) . . ?
C26 C27 C28 118.6(6) . . ?
N16 C28 C27 122.3(6) . . ?
F4 B1 F3 113.6(7) . . ?
F4 B1 F2 109.9(7) . . ?
F3 B1 F2 110.6(6) . . ?
F4 B1 F1 105.9(8) . . ?
F3 B1 F1 108.0(7) . . ?
F2 B1 F1 108.6(7) . . ?
F7 B2 F6 104.1(16) . . ?
F7 B2 F5 95.5(19) . . ?
F6 B2 F5 111.1(19) . . ?
F7 B2 F9 131(2) . . ?
F6 B2 F9 118.6(18) . . ?
F5 B2 F9 49.2(15) . . ?
F7 B2 F8 79.8(15) . . ?
F6 B2 F8 112.3(16) . . ?
F5 B2 F8 136(2) . . ?
F9 B2 F8 102.7(17) . . ?
F12 B3 F10 132.670(1) . . ?
F12 B3 F11 109.513(2) . . ?
F10 B3 F11 108.807(3) . . ?
F12 B3 F13 97.949(1) . . ?
F10 B3 F13 106.583(1) . . ?
F11 B3 F13 93.194(1) . . ?
F12 B3 F11 41.700(2) . 34_455 ?
F10 B3 F11 154.558(1) . 34_455 ?
F11 B3 F11 67.835(4) . 34_455 ?
F13 B3 F11 98.8 . 34_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 N3 2.059(4) . ?
Ni1 N11 2.069(4) . ?
Ni1 N14 2.070(4) . ?
Ni1 N16 2.081(4) . ?
Ni1 N1 2.085(5) . ?
Ni1 N9 2.093(4) . ?
Ni2 N6 2.056(4) 3 ?
Ni2 N6 2.056(4) 2 ?
Ni2 N6 2.056(4) . ?
Ni2 N8 2.099(4) . ?
Ni2 N8 2.099(4) 2 ?
Ni2 N8 2.099(4) 3 ?
F1 B1 1.402(11) . ?
F2 B1 1.371(9) . ?
F3 B1 1.359(9) . ?
F4 B1 1.350(11) . ?
F5 F9 1.14(3) . ?
F5 B2 1.37(3) . ?
F6 B2 1.35(2) . ?
F7 B2 1.34(2) . ?
F7 F8 1.76(2) . ?
F8 B2 1.40(2) . ?
F9 B2 1.38(3) . ?
F10 B3 1.3960 . ?
F11 F12 1.2935 34_455 ?
F11 B3 1.5943 . ?
F11 B3 1.9386 34_455 ?
F12 F11 1.2933 34_455 ?
F12 B3 1.3522 . ?
F13 B3 1.7223 . ?
O1 C7 1.235(5) . ?
O2 C8 1.220(5) . ?
O3 C21 1.216(6) . ?
O4 C22 1.227(6) . ?
N1 C1 1.330(7) . ?
N1 C5 1.355(8) . ?
N2 C6 1.337(7) . ?
N3 C6 1.292(6) . ?
N3 N4 1.404(5) . ?
N4 C7 1.320(6) . ?
N5 C8 1.337(6) . ?
N5 N6 1.407(5) . ?
N6 C9 1.303(6) . ?
N7 C9 1.332(7) . ?
N8 C14 1.333(7) . ?
N8 C10 1.358(7) . ?
N9 C15 1.335(7) . ?
N9 C19 1.345(7) . ?
N10 C20 1.334(7) . ?
N11 C20 1.305(6) . ?
N11 N12 1.385(5) . ?
N12 C21 1.343(6) 3 ?
N13 C22 1.342(6) . ?
N13 N14 1.397(6) . ?
N14 C23 1.310(7) . ?
N15 C23 1.327(8) . ?
N16 C28 1.327(8) . ?
N16 C24 1.330(7) . ?
C1 C2 1.387(11) . ?
C2 C3 1.354(14) . ?
C3 C4 1.374(11) . ?
C4 C5 1.371(9) . ?
C5 C6 1.495(7) . ?
C7 C8 1.531(6) . ?
C9 C10 1.478(7) 2 ?
C10 C11 1.393(8) . ?
C10 C9 1.478(7) 3 ?
C11 C12 1.393(9) . ?
C12 C13 1.364(11) . ?
C13 C14 1.370(10) . ?
C15 C16 1.365(9) . ?
C16 C17 1.361(11) . ?
C17 C18 1.389(10) . ?
C18 C19 1.373(8) . ?
C19 C20 1.490(7) . ?
C21 N12 1.343(6) 2 ?
C21 C22 1.529(6) . ?
C23 C24 1.485(8) . ?
C24 C25 1.386(8) . ?
C25 C26 1.378(10) . ?
C26 C27 1.369(12) . ?
C27 C28 1.404(10) . ?
B3 F11 1.9389 34_455 ?
