#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:48:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179816 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/12/7011256.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_7011256
loop_
_publ_author_name
'Guo Dong'
'Duan Chun-ying'
'Fang Chen-jie'
'Meng Qing-jin'
_publ_section_title
;
 Synthesis and crystal structure of a triangular nickel(II) complex
 with the shortest imine-based rigid ligand
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              834
_journal_page_last               836
_journal_paper_doi               10.1039/b109526a
_journal_year                    2002
_chemical_formula_sum            'C40 H36 B4 F16 N14 Ni2'
_chemical_formula_weight         1177.49
_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                 96.880(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.177(2)
_cell_length_b                   20.579(3)
_cell_length_c                   20.410(3)
_cell_measurement_reflns_used    1451
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.43
_cell_measurement_theta_min      2.57
_cell_volume                     5494.7(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27961
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         9648
_refine_ls_number_restraints     560
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0974P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1937
_reflns_number_gt                5889
_reflns_number_total             9648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109526a.txt
_cod_data_source_block           '[Ni2L3(BF4)4]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5494.6(16)
_cod_original_sg_symbol_H-M      'P21/c  '
_cod_database_code               7011256
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 0.72174(5) 0.37280(3) 0.26241(3) 0.04432(18) Uani 1 1 d . . .
Ni2 Ni 0.77450(5) 0.19264(3) 0.25492(3) 0.04312(18) Uani 1 1 d . . .
N1 N 0.7139(3) 0.42972(18) 0.1769(2) 0.0467(10) Uani 1 1 d . . .
N2 N 0.8252(3) 0.32824(18) 0.20760(19) 0.0421(10) Uani 1 1 d . . .
N3 N 0.8660(3) 0.26693(17) 0.22586(18) 0.0407(10) Uani 1 1 d . . .
N4 N 0.9223(3) 0.1571(2) 0.2810(2) 0.0494(11) Uani 1 1 d . . .
N5 N 0.8194(3) 0.43419(19) 0.3206(2) 0.0506(11) Uani 1 1 d . . .
N6 N 0.7769(3) 0.3139(2) 0.3417(2) 0.0508(11) Uani 1 1 d . . .
N7 N 0.7600(3) 0.24697(19) 0.3397(2) 0.0487(11) Uani 1 1 d . . .
N8 N 0.7036(3) 0.1269(2) 0.3129(2) 0.0510(11) Uani 1 1 d . . .
N9 N 0.5882(3) 0.4067(2) 0.2954(2) 0.0553(12) Uani 1 1 d . . .
N10 N 0.6167(3) 0.30093(18) 0.2302(2) 0.0457(10) Uani 1 1 d . . .
N11 N 0.6494(3) 0.24189(18) 0.2068(2) 0.0441(10) Uani 1 1 d . . .
N12 N 0.7436(3) 0.14094(19) 0.1662(2) 0.0488(11) Uani 1 1 d . . .
C1 C 0.6566(4) 0.4819(3) 0.1624(3) 0.0558(14) Uiso 1 1 d . . .
H1A H 0.6108 0.4942 0.1914 0.067 Uiso 1 1 calc R . .
C2 C 0.6615(5) 0.5187(3) 0.1068(3) 0.0647(16) Uani 1 1 d . . .
H2A H 0.6211 0.5556 0.0989 0.078 Uiso 1 1 calc R . .
C3 C 0.7253(5) 0.5003(3) 0.0647(3) 0.0745(19) Uani 1 1 d . . .
H3A H 0.7292 0.5241 0.0264 0.089 Uiso 1 1 calc R . .
C4 C 0.7866(5) 0.4453(3) 0.0777(3) 0.0671(17) Uani 1 1 d . . .
H4A H 0.8319 0.4320 0.0488 0.081 Uiso 1 1 calc R . .
C5 C 0.7775(4) 0.4119(2) 0.1348(2) 0.0484(13) Uani 1 1 d . . .
C6 C 0.8341(4) 0.3520(2) 0.1513(3) 0.0489(13) Uani 1 1 d . . .
H6A H 0.8743 0.3325 0.1223 0.059 Uiso 1 1 calc R . .
C7 C 0.9616(4) 0.2592(2) 0.2375(2) 0.0505(13) Uani 1 1 d . . .
H7A H 1.0071 0.2917 0.2287 0.061 Uiso 1 1 calc R . .
C8 C 0.9967(4) 0.1971(2) 0.2652(3) 0.0503(13) Uani 1 1 d . . .
C9 C 1.0987(4) 0.1818(3) 0.2780(3) 0.0672(17) Uani 1 1 d . . .
H9A H 1.1483 0.2106 0.2670 0.081 Uiso 1 1 calc R . .
C10 C 1.1258(5) 0.1237(3) 0.3071(3) 0.079(2) Uani 1 1 d . . .
H10A H 1.1944 0.1121 0.3154 0.095 Uiso 1 1 calc R . .
C11 C 1.0526(5) 0.0830(3) 0.3240(3) 0.079(2) Uani 1 1 d . . .
H11A H 1.0703 0.0440 0.3454 0.095 Uiso 1 1 calc R . .
C12 C 0.9501(5) 0.1006(3) 0.3088(3) 0.0675(17) Uani 1 1 d . . .
H12A H 0.8997 0.0717 0.3185 0.081 Uiso 1 1 calc R . .
C13 C 0.8362(5) 0.4965(3) 0.3107(3) 0.0650(16) Uani 1 1 d . . .
H13A H 0.8042 0.5159 0.2725 0.078 Uiso 1 1 calc R . .
C14 C 0.8992(6) 0.5343(3) 0.3547(3) 0.087(2) Uani 1 1 d . . .
H14A H 0.9089 0.5782 0.3464 0.104 Uiso 1 1 calc R . .
C15 C 0.9465(7) 0.5058(4) 0.4101(4) 0.117(3) Uani 1 1 d . . .
H15A H 0.9904 0.5296 0.4401 0.141 Uiso 1 1 calc R . .
C16 C 0.9288(7) 0.4425(3) 0.4209(4) 0.118(3) Uani 1 1 d . . .
H16A H 0.9597 0.4225 0.4590 0.142 Uiso 1 1 calc R . .
C17 C 0.8650(5) 0.4076(3) 0.3758(3) 0.0696(17) Uani 1 1 d . . .
C18 C 0.8428(5) 0.3380(3) 0.3832(3) 0.0681(17) Uani 1 1 d . . .
H18A H 0.8766 0.3134 0.4173 0.082 Uiso 1 1 calc R . .
C19 C 0.7154(4) 0.2191(3) 0.3844(3) 0.0599(15) Uani 1 1 d . . .
H19A H 0.7019 0.2410 0.4223 0.072 Uiso 1 1 calc R . .
C20 C 0.6864(4) 0.1509(3) 0.3730(3) 0.0568(15) Uani 1 1 d . . .
C21 C 0.6423(5) 0.1138(3) 0.4177(3) 0.0743(18) Uani 1 1 d . . .
H21A H 0.6306 0.1315 0.4581 0.089 Uiso 1 1 calc R . .
C22 C 0.6160(4) 0.0516(3) 0.4029(3) 0.0745(19) Uani 1 1 d . . .
H22A H 0.5860 0.0260 0.4329 0.089 Uiso 1 1 calc R . .
C23 C 0.6344(4) 0.0266(3) 0.3427(3) 0.0745(19) Uani 1 1 d . . .
H23A H 0.6176 -0.0162 0.3316 0.089 Uiso 1 1 calc R . .
C24 C 0.6778(4) 0.0661(3) 0.2995(3) 0.0608(15) Uani 1 1 d . . .
H24A H 0.6895 0.0490 0.2589 0.073 Uiso 1 1 calc R . .
C25 C 0.5740(5) 0.4597(3) 0.3304(3) 0.0754(18) Uani 1 1 d . . .
H25A H 0.6300 0.4861 0.3437 0.091 Uiso 1 1 calc R . .
C26 C 0.4804(5) 0.4772(3) 0.3480(4) 0.091(2) Uani 1 1 d . . .
H26A H 0.4738 0.5144 0.3730 0.110 Uiso 1 1 calc R . .
C27 C 0.3973(5) 0.4394(4) 0.3283(4) 0.099(2) Uani 1 1 d . . .
H27A H 0.3336 0.4502 0.3404 0.119 Uiso 1 1 calc R . .
C28 C 0.4085(5) 0.3846(3) 0.2901(4) 0.081(2) Uani 1 1 d . . .
H28A H 0.3525 0.3589 0.2751 0.097 Uiso 1 1 calc R . .
C29 C 0.5042(4) 0.3695(3) 0.2753(3) 0.0591(15) Uani 1 1 d . . .
C30 C 0.5262(4) 0.3094(2) 0.2410(3) 0.0552(14) Uani 1 1 d . . .
H30A H 0.4754 0.2791 0.2280 0.066 Uiso 1 1 calc R . .
C31 C 0.6174(4) 0.2227(2) 0.1492(3) 0.0553(15) Uani 1 1 d . . .
H31A H 0.5663 0.2449 0.1228 0.066 Uiso 1 1 calc R . .
C32 C 0.6642(4) 0.1641(2) 0.1259(3) 0.0511(13) Uani 1 1 d . . .
C33 C 0.6287(5) 0.1364(3) 0.0663(3) 0.0707(18) Uani 1 1 d . . .
H33A H 0.5739 0.1543 0.0393 0.085 Uiso 1 1 calc R . .
C34 C 0.6768(5) 0.0820(3) 0.0481(3) 0.082(2) Uani 1 1 d . . .
H34A H 0.6546 0.0615 0.0084 0.099 Uiso 1 1 calc R . .
C35 C 0.7573(5) 0.0577(3) 0.0885(3) 0.0740(18) Uani 1 1 d . . .
H35A H 0.7903 0.0203 0.0765 0.089 Uiso 1 1 calc R . .
C36 C 0.7896(4) 0.0883(3) 0.1467(3) 0.0621(16) Uani 1 1 d . . .
H36A H 0.8457 0.0717 0.1734 0.075 Uiso 1 1 calc R . .
B2 B 0.6065(4) 0.6467(2) 0.2613(3) 0.100(3) Uani 1 1 d DU . .
F21' F 0.6662(8) 0.6969(4) 0.2834(6) 0.123(6) Uani 0.288(6) 1 d PDU A 1
F22' F 0.5622(9) 0.6216(6) 0.3119(5) 0.148(5) Uani 0.288(6) 1 d PDU A 1
F23' F 0.6593(9) 0.6021(5) 0.2341(6) 0.143(5) Uani 0.288(6) 1 d PDU A 1
F24' F 0.5298(8) 0.6703(6) 0.2172(6) 0.127(5) Uani 0.288(6) 1 d PDU A 1
F21 F 0.6530(5) 0.7050(3) 0.2577(4) 0.118(3) Uani 0.712(6) 1 d PDU A 2
F22 F 0.6783(5) 0.6008(3) 0.2808(4) 0.121(2) Uani 0.712(6) 1 d PDU A 2
F23 F 0.5364(5) 0.6495(4) 0.3029(4) 0.160(3) Uani 0.712(6) 1 d PDU A 2
F24 F 0.5650(7) 0.6311(4) 0.2000(4) 0.177(4) Uani 0.712(6) 1 d PDU A 2
B1 B 0.5338(4) 0.6370(2) -0.0633(3) 0.102(3) Uani 1 1 d DU . .
F11 F 0.5457(4) 0.6147(2) -0.1236(2) 0.147(2) Uani 1 1 d DU B .
F12 F 0.4300(4) 0.6490(3) -0.0634(3) 0.115(2) Uani 0.795(5) 1 d PDU B 1
F13 F 0.5745(4) 0.6985(2) -0.0622(3) 0.131(2) Uani 0.795(5) 1 d PDU B 1
F14 F 0.5670(6) 0.5985(3) -0.0152(3) 0.168(3) Uani 0.795(5) 1 d PDU B 1
F12' F 0.4910(10) 0.5866(5) -0.0313(5) 0.129(6) Uani 0.205(5) 1 d PDU B 2
F13' F 0.6301(7) 0.6449(7) -0.0294(6) 0.146(6) Uani 0.205(5) 1 d PDU B 2
F14' F 0.4802(11) 0.6897(5) -0.0603(6) 0.138(6) Uani 0.205(5) 1 d PDU B 2
B4 B 0.9594(5) 0.2901(3) 0.5587(3) 0.119(3) Uani 1 1 d DU . .
F41 F 0.8612(4) 0.2744(3) 0.5474(3) 0.190(3) Uani 1 1 d DU C .
F42 F 1.0062(8) 0.2361(4) 0.5841(5) 0.144(4) Uani 0.537(6) 1 d PDU C 1
F43 F 1.0088(7) 0.3166(5) 0.5137(4) 0.140(4) Uani 0.537(6) 1 d PDU C 1
F44 F 0.9705(8) 0.3303(5) 0.6126(4) 0.164(4) Uani 0.537(6) 1 d PDU C 1
F42' F 1.0075(9) 0.2654(6) 0.6115(4) 0.146(4) Uani 0.463(6) 1 d PDU C 2
F43' F 0.9591(10) 0.3534(3) 0.5530(6) 0.150(4) Uani 0.463(6) 1 d PDU C 2
F44' F 1.0000(9) 0.2660(6) 0.5054(4) 0.154(4) Uani 0.463(6) 1 d PDU C 2
B3 B 0.8880(5) -0.0880(3) 0.2293(3) 0.211(4) Uani 1 1 d DU . .
F31 F 0.8449(5) -0.1473(3) 0.2357(5) 0.180(3) Uani 0.746(6) 1 d PDU D 1
F32 F 0.8322(5) -0.0403(3) 0.2577(5) 0.184(4) Uani 0.746(6) 1 d PDU D 1
F33 F 0.9851(5) -0.0855(4) 0.2589(5) 0.221(4) Uani 0.746(6) 1 d PDU D 1
F34 F 0.8804(8) -0.0709(5) 0.1640(4) 0.258(4) Uani 0.746(6) 1 d PDU D 1
F31' F 0.8116(9) -0.1325(7) 0.2309(12) 0.192(7) Uani 0.254(6) 1 d PDU D 2
F32' F 0.9567(12) -0.1167(9) 0.1915(9) 0.235(7) Uani 0.254(6) 1 d PDU D 2
F33' F 0.9390(15) -0.0818(11) 0.2920(6) 0.242(8) Uani 0.254(6) 1 d PDU D 2
F34' F 0.8587(16) -0.0301(6) 0.2031(11) 0.227(7) Uani 0.254(6) 1 d PDU D 2
N14 N 0.5175(7) 0.2920(4) 0.4217(4) 0.140(3) Uani 1 1 d . . .
C39 C 0.4403(9) 0.2691(6) 0.4129(5) 0.134(4) Uani 1 1 d . . .
C40 C 0.3432(9) 0.2436(6) 0.4008(5) 0.171(5) Uani 1 1 d . . .
H40A H 0.3399 0.2144 0.3639 0.257 Uiso 1 1 calc R . .
H40B H 0.2950 0.2782 0.3910 0.257 Uiso 1 1 calc R . .
H40C H 0.3272 0.2205 0.4391 0.257 Uiso 1 1 calc R . .
N13 N 0.3271(14) 0.4365(6) 0.5324(6) 0.163(6) Uani 0.586(6) 1 d PU E 1
C37 C 0.3032(14) 0.3906(7) 0.5423(6) 0.113(4) Uani 0.586(6) 1 d PU E 1
C38 C 0.2629(11) 0.3297(6) 0.5618(6) 0.105(4) Uani 0.586(6) 1 d PU E 1
H38A H 0.2050 0.3178 0.5310 0.158 Uiso 0.586(6) 1 calc PR E 1
H38B H 0.2422 0.3338 0.6051 0.158 Uiso 0.586(6) 1 calc PR E 1
H38C H 0.3146 0.2968 0.5622 0.158 Uiso 0.586(6) 1 calc PR E 1
C37' C 0.129(2) 0.109(2) 0.5594(18) 0.261(12) Uani 0.414(6) 1 d PU E 2
C38' C 0.170(2) 0.120(2) 0.6024(15) 0.252(12) Uani 0.414(6) 1 d PU E 2
H38D H 0.1503 0.0915 0.6362 0.378 Uiso 0.414(6) 1 calc PR E 2
H38E H 0.1562 0.1641 0.6135 0.378 Uiso 0.414(6) 1 calc PR E 2
H38F H 0.2411 0.1146 0.5988 0.378 Uiso 0.414(6) 1 calc PR E 2
N13' N 0.1081(13) 0.0190(16) 0.5687(9) 0.203(13) Uani 0.414(6) 1 d P E 2
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'
Ni Ni 0.3393 1.1124 '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'
B B 0.0013 0.0007 '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
N5 Ni1 N2 100.08(16) . . ?
N5 Ni1 N9 95.84(17) . . ?
N2 Ni1 N9 163.35(16) . . ?
N5 Ni1 N10 163.65(16) . . ?
N2 Ni1 N10 88.31(15) . . ?
N9 Ni1 N10 77.50(17) . . ?
N5 Ni1 N6 77.00(16) . . ?
N2 Ni1 N6 88.34(16) . . ?
N9 Ni1 N6 100.02(17) . . ?
N10 Ni1 N6 89.34(16) . . ?
N5 Ni1 N1 95.82(16) . . ?
N2 Ni1 N1 76.60(15) . . ?
N9 Ni1 N1 97.06(16) . . ?
N10 Ni1 N1 99.79(15) . . ?
N6 Ni1 N1 162.04(17) . . ?
N3 Ni2 N11 87.78(14) . . ?
N3 Ni2 N7 87.51(15) . . ?
N11 Ni2 N7 89.11(16) . . ?
N3 Ni2 N4 77.00(15) . . ?
N11 Ni2 N4 162.47(16) . . ?
N7 Ni2 N4 98.72(16) . . ?
N3 Ni2 N8 162.23(16) . . ?
N11 Ni2 N8 101.54(15) . . ?
N7 Ni2 N8 77.66(17) . . ?
N4 Ni2 N8 95.46(16) . . ?
N3 Ni2 N12 100.74(15) . . ?
N11 Ni2 N12 77.21(16) . . ?
N7 Ni2 N12 163.62(16) . . ?
N4 Ni2 N12 96.92(16) . . ?
N8 Ni2 N12 96.09(16) . . ?
C5 N1 C1 117.9(4) . . ?
C5 N1 Ni1 114.5(3) . . ?
C1 N1 Ni1 127.5(4) . . ?
C6 N2 N3 120.9(4) . . ?
C6 N2 Ni1 117.1(3) . . ?
N3 N2 Ni1 120.6(3) . . ?
C7 N3 N2 120.3(4) . . ?
C7 N3 Ni2 117.0(3) . . ?
N2 N3 Ni2 121.3(3) . . ?
C12 N4 C8 117.8(4) . . ?
C12 N4 Ni2 128.1(4) . . ?
C8 N4 Ni2 114.0(3) . . ?
C13 N5 C17 117.5(5) . . ?
C13 N5 Ni1 127.5(4) . . ?
C17 N5 Ni1 114.9(3) . . ?
C18 N6 N7 120.7(4) . . ?
C18 N6 Ni1 116.5(4) . . ?
N7 N6 Ni1 120.9(3) . . ?
C19 N7 N6 120.5(4) . . ?
C19 N7 Ni2 116.5(4) . . ?
N6 N7 Ni2 121.5(3) . . ?
C24 N8 C20 117.6(5) . . ?
C24 N8 Ni2 128.3(4) . . ?
C20 N8 Ni2 114.0(3) . . ?
C25 N9 C29 117.3(5) . . ?
C25 N9 Ni1 129.0(4) . . ?
C29 N9 Ni1 113.7(3) . . ?
C30 N10 N11 121.5(4) . . ?
C30 N10 Ni1 117.2(4) . . ?
N11 N10 Ni1 120.5(3) . . ?
C31 N11 N10 120.6(4) . . ?
C31 N11 Ni2 116.4(3) . . ?
N10 N11 Ni2 121.6(3) . . ?
C36 N12 C32 117.3(5) . . ?
C36 N12 Ni2 128.7(4) . . ?
C32 N12 Ni2 114.0(3) . . ?
N1 C1 C2 123.4(5) . . ?
C3 C2 C1 118.3(6) . . ?
C2 C3 C4 120.3(6) . . ?
C5 C4 C3 117.5(6) . . ?
N1 C5 C4 122.7(5) . . ?
N1 C5 C6 115.5(4) . . ?
C4 C5 C6 121.8(5) . . ?
N2 C6 C5 115.8(5) . . ?
N3 C7 C8 116.6(5) . . ?
N4 C8 C9 122.5(5) . . ?
N4 C8 C7 115.1(4) . . ?
C9 C8 C7 122.3(5) . . ?
C10 C9 C8 118.9(6) . . ?
C11 C10 C9 119.7(6) . . ?
C10 C11 C12 118.9(6) . . ?
N4 C12 C11 122.1(6) . . ?
N5 C13 C14 123.0(6) . . ?
C15 C14 C13 118.4(6) . . ?
C16 C15 C14 118.9(7) . . ?
C15 C16 C17 120.1(7) . . ?
N5 C17 C16 122.0(6) . . ?
N5 C17 C18 114.4(5) . . ?
C16 C17 C18 123.6(6) . . ?
N6 C18 C17 116.8(5) . . ?
N7 C19 C20 116.7(5) . . ?
N8 C20 C21 121.8(5) . . ?
N8 C20 C19 114.9(5) . . ?
C21 C20 C19 123.3(6) . . ?
C22 C21 C20 119.7(6) . . ?
C21 C22 C23 119.0(6) . . ?
C24 C23 C22 118.9(6) . . ?
N8 C24 C23 123.1(6) . . ?
N9 C25 C26 123.0(6) . . ?
C27 C26 C25 119.2(7) . . ?
C26 C27 C28 119.5(6) . . ?
C29 C28 C27 118.1(6) . . ?
C28 C29 N9 122.9(5) . . ?
C28 C29 C30 122.5(5) . . ?
N9 C29 C30 114.5(5) . . ?
N10 C30 C29 116.7(5) . . ?
N11 C31 C32 117.0(5) . . ?
N12 C32 C33 123.6(5) . . ?
N12 C32 C31 115.1(5) . . ?
C33 C32 C31 121.3(5) . . ?
C34 C33 C32 117.6(6) . . ?
C35 C34 C33 119.6(6) . . ?
C34 C35 C36 119.8(6) . . ?
N12 C36 C35 122.2(6) . . ?
F23' B2 F23 138.1(7) . . ?
F23' B2 F24 67.5(6) . . ?
F23 B2 F24 111.7(6) . . ?
F23' B2 F21' 111.1(6) . . ?
F23 B2 F21' 100.1(7) . . ?
F24 B2 F21' 130.8(7) . . ?
F23' B2 F22' 110.9(6) . . ?
F23 B2 F22' 29.4(6) . . ?
F24 B2 F22' 117.2(8) . . ?
F21' B2 F22' 109.0(6) . . ?
F23' B2 F21 109.3(7) . . ?
F23 B2 F21 110.5(6) . . ?
F24 B2 F21 107.4(6) . . ?
F21' B2 F21 23.8(6) . . ?
F22' B2 F21 128.3(8) . . ?
F23' B2 F24' 111.1(6) . . ?
F23 B2 F24' 83.7(7) . . ?
F24 B2 F24' 44.1(6) . . ?
F21' B2 F24' 107.8(6) . . ?
F22' B2 F24' 106.8(6) . . ?
F21 B2 F24' 87.3(7) . . ?
F23' B2 F22 41.8(6) . . ?
F23 B2 F22 110.7(6) . . ?
F24 B2 F22 107.3(6) . . ?
F21' B2 F22 94.4(6) . . ?
F22' B2 F22 81.9(6) . . ?
F21 B2 F22 109.1(5) . . ?
F24' B2 F22 151.2(7) . . ?
F14 B1 F14' 127.6(8) . . ?
F14 B1 F11 114.9(5) . . ?
F14' B1 F11 116.9(6) . . ?
F14 B1 F13 117.1(6) . . ?
F14' B1 F13 56.2(7) . . ?
F11 B1 F13 104.0(5) . . ?
F14 B1 F13' 59.1(6) . . ?
F14' B1 F13' 110.4(6) . . ?
F11 B1 F13' 107.5(6) . . ?
F13 B1 F13' 63.2(7) . . ?
F14 B1 F12' 45.8(6) . . ?
F14' B1 F12' 110.4(6) . . ?
F11 B1 F12' 106.1(6) . . ?
F13 B1 F12' 149.8(7) . . ?
F13' B1 F12' 104.7(6) . . ?
F14 B1 F12 110.6(6) . . ?
F14' B1 F12 46.5(7) . . ?
F11 B1 F12 106.4(5) . . ?
F13 B1 F12 102.6(5) . . ?
F13' B1 F12 145.5(7) . . ?
F12' B1 F12 71.1(6) . . ?
F42' B4 F43 121.0(8) . . ?
F42' B4 F43' 117.5(8) . . ?
F43 B4 F43' 61.2(7) . . ?
F42' B4 F41 115.0(7) . . ?
F43 B4 F41 122.5(6) . . ?
F43' B4 F41 103.5(7) . . ?
F42' B4 F42 36.3(6) . . ?
F43 B4 F42 111.8(7) . . ?
F43' B4 F42 148.6(8) . . ?
F41 B4 F42 105.1(6) . . ?
F42' B4 F44' 108.9(7) . . ?
F43 B4 F44' 46.7(6) . . ?
F43' B4 F44' 106.8(8) . . ?
F41 B4 F44' 104.0(7) . . ?
F42 B4 F44' 78.5(7) . . ?
F42' B4 F44 64.6(7) . . ?
F43 B4 F44 107.3(7) . . ?
F43' B4 F44 57.8(6) . . ?
F41 B4 F44 107.1(7) . . ?
F42 B4 F44 101.0(7) . . ?
F44' B4 F44 147.8(8) . . ?
F34' B3 F33 110.9(11) . . ?
F34' B3 F31 136.9(10) . . ?
F33 B3 F31 112.1(6) . . ?
F34' B3 F31' 115.2(10) . . ?
F33 B3 F31' 132.8(9) . . ?
F31 B3 F31' 22.6(7) . . ?
F34' B3 F34 53.2(10) . . ?
F33 B3 F34 112.4(7) . . ?
F31 B3 F34 110.0(7) . . ?
F31' B3 F34 103.1(11) . . ?
F34' B3 F33' 111.8(10) . . ?
F33 B3 F33' 41.4(9) . . ?
F31 B3 F33' 99.1(11) . . ?
F31' B3 F33' 108.7(10) . . ?
F34 B3 F33' 148.2(11) . . ?
F34' B3 F32' 109.3(10) . . ?
F33 B3 F32' 67.6(9) . . ?
F31 B3 F32' 88.9(9) . . ?
F31' B3 F32' 105.1(9) . . ?
F34 B3 F32' 63.0(9) . . ?
F33' B3 F32' 106.1(9) . . ?
F34' B3 F32 53.2(10) . . ?
F33 B3 F32 107.8(6) . . ?
F31 B3 F32 110.1(6) . . ?
F31' B3 F32 92.0(9) . . ?
F34 B3 F32 104.1(6) . . ?
F33' B3 F32 76.7(10) . . ?
F32' B3 F32 160.3(9) . . ?
N14 C39 C40 177.2(14) . . ?
N13 C37 C38 173(2) . . ?
C38' C37' N13' 102(4) . . ?
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 N5 2.072(4) . ?
Ni1 N2 2.078(4) . ?
Ni1 N9 2.078(4) . ?
Ni1 N10 2.078(4) . ?
Ni1 N6 2.083(4) . ?
Ni1 N1 2.093(4) . ?
Ni2 N3 2.077(4) . ?
Ni2 N11 2.079(4) . ?
Ni2 N7 2.089(4) . ?
Ni2 N4 2.089(4) . ?
Ni2 N8 2.090(4) . ?
Ni2 N12 2.097(4) . ?
N1 C5 1.323(6) . ?
N1 C1 1.326(6) . ?
N2 C6 1.267(6) . ?
N2 N3 1.404(5) . ?
N3 C7 1.263(6) . ?
N4 C12 1.326(7) . ?
N4 C8 1.349(6) . ?
N5 C13 1.321(6) . ?
N5 C17 1.330(7) . ?
N6 C18 1.242(7) . ?
N6 N7 1.394(5) . ?
N7 C19 1.279(7) . ?
N8 C24 1.317(6) . ?
N8 C20 1.366(7) . ?
N9 C25 1.331(7) . ?
N9 C29 1.367(7) . ?
N10 C30 1.251(6) . ?
N10 N11 1.392(5) . ?
N11 C31 1.265(6) . ?
N12 C36 1.326(6) . ?
N12 C32 1.340(6) . ?
C1 C2 1.372(7) . ?
C2 C3 1.328(9) . ?
C3 C4 1.397(8) . ?
C4 C5 1.370(7) . ?
C5 C6 1.459(7) . ?
C7 C8 1.451(7) . ?
C8 C9 1.374(7) . ?
C9 C10 1.364(8) . ?
C10 C11 1.353(9) . ?
C11 C12 1.397(8) . ?
C13 C14 1.387(8) . ?
C14 C15 1.358(9) . ?
C15 C16 1.345(10) . ?
C16 C17 1.374(8) . ?
C17 C18 1.471(8) . ?
C19 C20 1.465(8) . ?
C20 C21 1.371(8) . ?
C21 C22 1.351(8) . ?
C22 C23 1.380(9) . ?
C23 C24 1.373(8) . ?
C25 C26 1.372(9) . ?
C26 C27 1.365(10) . ?
C27 C28 1.389(9) . ?
C28 C29 1.367(8) . ?
C29 C30 1.467(7) . ?
C31 C32 1.458(7) . ?
C32 C33 1.375(7) . ?
C33 C34 1.360(9) . ?
C34 C35 1.358(9) . ?
C35 C36 1.367(8) . ?
B2 F23' 1.313(8) . ?
B2 F23 1.330(6) . ?
B2 F24 1.343(6) . ?
B2 F21' 1.343(8) . ?
B2 F22' 1.349(8) . ?
B2 F21 1.353(6) . ?
B2 F24' 1.359(7) . ?
B2 F22 1.362(6) . ?
B1 F14 1.296(6) . ?
B1 F14' 1.301(8) . ?
B1 F11 1.340(6) . ?
B1 F13 1.373(6) . ?
B1 F13' 1.380(8) . ?
B1 F12' 1.381(8) . ?
B1 F12 1.390(6) . ?
B4 F42' 1.287(7) . ?
B4 F43 1.308(7) . ?
B4 F43' 1.308(7) . ?
B4 F41 1.326(6) . ?
B4 F42 1.343(7) . ?
B4 F44' 1.361(7) . ?
B4 F44 1.371(7) . ?
B3 F34' 1.343(9) . ?
B3 F33 1.349(7) . ?
B3 F31 1.359(7) . ?
B3 F31' 1.364(9) . ?
B3 F34 1.370(7) . ?
B3 F33' 1.378(9) . ?
B3 F32' 1.389(9) . ?
B3 F32 1.394(7) . ?
N14 C39 1.117(13) . ?
C39 C40 1.376(14) . ?
N13 C37 1.024(16) . ?
C37 C38 1.436(19) . ?
C37' C38' 1.00(5) . ?
C37' N13' 1.88(6) . ?
