#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303916.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_4303916
loop_
_publ_author_name
'Adel M. Najar'
'Ian S. Tidmarsh'
'Harry Adams'
'Michael D. Ward'
_publ_contact_author
; 
        Prof. Mike Ward
        Department of Chemistry
        University of Sheffield
        SHEFFIELD
        S3 7HF
;
_publ_contact_author_email       m.d.ward@sheffield.ac.uk
_publ_contact_author_fax         '0114 2229346'
_publ_section_title
;
Cubes, Squares, and Books: A Simple Transition Metal/Bridging Ligand
Combination Can Lead to a Surprising Range of Structural Types with the
Same Metal/Ligand Proportions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11871
_journal_page_last               11881
_journal_paper_doi               10.1021/ic901892y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C138 H115 B8 F32 N42 Ni4 O0.5'
_chemical_formula_weight         3299.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.357(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.3802(15)
_cell_length_b                   19.4021(15)
_cell_length_c                   37.083(3)
_cell_measurement_reflns_used    9287
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.800
_cell_measurement_theta_min      2.388
_cell_volume                     14967(2)
_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      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            104747
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6724
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.770
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         17195
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.1346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1862P)²+264.2261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3608
_refine_ls_wR_factor_ref         0.3765
_reflns_number_gt                12033
_reflns_number_total             17195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901892y_si_001_5.cif
_cod_data_source_block           imw1281c2c
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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        14966.7(19)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C138 H115 B8 F32 N42 Ni4 O0.50'
_cod_database_code               4303916
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.37551(4) 1.22378(4) 0.11777(3) 0.0320(2) Uani 1 1 d . . .
Ni2 Ni 0.38783(4) 0.70816(5) 0.11324(3) 0.0390(3) Uani 1 1 d . . .
N111 N 0.4037(3) 1.2991(3) 0.08350(16) 0.0320(12) Uani 1 1 d . . .
C112 C 0.4557(4) 1.2828(4) 0.0704(2) 0.0366(15) Uani 1 1 d . . .
C113 C 0.4865(4) 1.3295(4) 0.0525(2) 0.0431(18) Uani 1 1 d . . .
H113 H 0.5238 1.3164 0.0444 0.052 Uiso 1 1 calc R . .
C114 C 0.4624(4) 1.3956(5) 0.0466(2) 0.049(2) Uani 1 1 d . . .
H114 H 0.4823 1.4284 0.0338 0.059 Uiso 1 1 calc R . .
C115 C 0.4097(5) 1.4133(4) 0.0593(3) 0.055(2) Uani 1 1 d . . .
H115 H 0.3927 1.4587 0.0555 0.066 Uiso 1 1 calc R . .
C116 C 0.3803(4) 1.3645(4) 0.0780(2) 0.0439(18) Uani 1 1 d . . .
H116 H 0.3437 1.3773 0.0869 0.053 Uiso 1 1 calc R . .
N121 N 0.4836(3) 1.1131(3) 0.10482(18) 0.0347(13) Uani 1 1 d . . .
N122 N 0.4533(3) 1.1746(3) 0.10221(16) 0.0289(11) Uani 1 1 d . . .
C123 C 0.4780(3) 1.2135(4) 0.0784(2) 0.0346(15) Uani 1 1 d . . .
C124 C 0.5251(4) 1.1751(5) 0.0668(3) 0.051(2) Uani 1 1 d . . .
H124 H 0.5508 1.1898 0.0505 0.061 Uiso 1 1 calc R . .
C125 C 0.5270(4) 1.1123(4) 0.0836(2) 0.0429(18) Uani 1 1 d . . .
H125 H 0.5540 1.0748 0.0808 0.051 Uiso 1 1 calc R . .
C126 C 0.4715(3) 1.0588(4) 0.1291(2) 0.0350(15) Uani 1 1 d . . .
H12A H 0.4631 1.0798 0.1518 0.042 Uiso 1 1 calc R . .
H12B H 0.5104 1.0297 0.1364 0.042 Uiso 1 1 calc R . .
N131 N 0.3117(3) 0.6398(4) 0.0927(2) 0.0532(19) Uani 1 1 d . . .
C132 C 0.2563(3) 0.6553(4) 0.1031(2) 0.0359(15) Uani 1 1 d . . .
C133 C 0.2066(4) 0.6088(4) 0.1002(2) 0.0457(19) Uani 1 1 d . . .
H133 H 0.1688 0.6209 0.1081 0.055 Uiso 1 1 calc R . .
C134 C 0.2130(5) 0.5435(5) 0.0856(3) 0.065(3) Uani 1 1 d . . .
H134 H 0.1801 0.5100 0.0839 0.078 Uiso 1 1 calc R . .
C135 C 0.2670(5) 0.5287(6) 0.0736(4) 0.085(4) Uani 1 1 d . . .
H135 H 0.2716 0.4849 0.0630 0.102 Uiso 1 1 calc R . .
C136 C 0.3159(5) 0.5780(6) 0.0770(4) 0.080(4) Uani 1 1 d . . .
H136 H 0.3529 0.5675 0.0679 0.096 Uiso 1 1 calc R . .
N141 N 0.2908(3) 0.8222(3) 0.13891(17) 0.0337(13) Uani 1 1 d . . .
N142 N 0.3082(3) 0.7614(3) 0.12558(16) 0.0289(11) Uani 1 1 d . . .
C143 C 0.2538(3) 0.7254(4) 0.1176(2) 0.0317(14) Uani 1 1 d . . .
C144 C 0.2023(4) 0.7620(4) 0.1244(3) 0.0430(18) Uani 1 1 d . . .
H144 H 0.1589 0.7473 0.1207 0.052 Uiso 1 1 calc R . .
C145 C 0.2276(4) 0.8235(4) 0.1376(3) 0.048(2) Uani 1 1 d . . .
H145 H 0.2045 0.8611 0.1446 0.057 Uiso 1 1 calc R . .
C146 C 0.3378(4) 0.8768(4) 0.1524(2) 0.0373(16) Uani 1 1 d . . .
H14A H 0.3787 0.8550 0.1654 0.045 Uiso 1 1 calc R . .
H14B H 0.3220 0.9047 0.1709 0.045 Uiso 1 1 calc R . .
N151 N 0.3996(3) 0.9685(3) 0.13609(17) 0.0318(12) Uani 1 1 d . . .
C152 C 0.4147(3) 1.0135(3) 0.1113(2) 0.0289(13) Uani 1 1 d . . .
C153 C 0.3840(3) 1.0151(4) 0.0748(2) 0.0336(14) Uani 1 1 d . . .
H153 H 0.3966 1.0469 0.0583 0.040 Uiso 1 1 calc R . .
C154 C 0.3339(4) 0.9694(4) 0.0622(2) 0.0368(15) Uani 1 1 d . . .
H154 H 0.3119 0.9695 0.0368 0.044 Uiso 1 1 calc R . .
C155 C 0.3162(3) 0.9239(4) 0.0865(2) 0.0325(14) Uani 1 1 d . . .
H155 H 0.2811 0.8932 0.0786 0.039 Uiso 1 1 calc R . .
C156 C 0.3513(3) 0.9242(4) 0.1232(2) 0.0326(14) Uani 1 1 d . . .
N211 N 0.3096(3) 1.1737(3) 0.07492(19) 0.0375(14) Uani 1 1 d . . .
C212 C 0.2733(3) 1.1247(4) 0.0869(3) 0.0404(18) Uani 1 1 d . . .
C213 C 0.2248(4) 1.0896(4) 0.0622(3) 0.049(2) Uani 1 1 d . . .
H213 H 0.1989 1.0567 0.0710 0.059 Uiso 1 1 calc R . .
C214 C 0.2146(4) 1.1033(5) 0.0244(3) 0.056(2) Uani 1 1 d . . .
H214 H 0.1821 1.0799 0.0069 0.068 Uiso 1 1 calc R . .
C215 C 0.2529(4) 1.1516(4) 0.0131(3) 0.052(2) Uani 1 1 d . . .
H215 H 0.2477 1.1610 -0.0126 0.063 Uiso 1 1 calc R . .
C216 C 0.2991(4) 1.1865(4) 0.0391(2) 0.0432(18) Uani 1 1 d . . .
H216 H 0.3241 1.2209 0.0308 0.052 Uiso 1 1 calc R . .
N221 N 0.3562(3) 1.1129(3) 0.1803(2) 0.0392(15) Uani 1 1 d . . .
N222 N 0.3461(3) 1.1411(3) 0.14617(19) 0.0362(13) Uani 1 1 d . . .
C223 C 0.2923(3) 1.1085(4) 0.1267(2) 0.0384(17) Uani 1 1 d . . .
C224 C 0.2686(4) 1.0620(4) 0.1485(3) 0.047(2) Uani 1 1 d . . .
H224 H 0.2315 1.0337 0.1414 0.056 Uiso 1 1 calc R . .
C225 C 0.3107(4) 1.0660(4) 0.1827(3) 0.0442(19) Uani 1 1 d . . .
H225 H 0.3082 1.0402 0.2041 0.053 Uiso 1 1 calc R . .
C226 C 0.4075(3) 1.1376(4) 0.2111(2) 0.0352(15) Uani 1 1 d . . .
H22A H 0.4414 1.1598 0.2010 0.042 Uiso 1 1 calc R . .
H22B H 0.4270 1.0977 0.2262 0.042 Uiso 1 1 calc R . .
N231 N 0.3032(3) 1.2872(3) 0.1307(2) 0.0382(14) Uani 1 1 d . . .
C232 C 0.3239(4) 1.3322(4) 0.1584(2) 0.0395(17) Uani 1 1 d . . .
C233 C 0.2823(5) 1.3791(4) 0.1694(3) 0.055(2) Uani 1 1 d . . .
H233 H 0.2976 1.4096 0.1896 0.066 Uiso 1 1 calc R . .
C234 C 0.2179(5) 1.3804(5) 0.1503(3) 0.062(3) Uani 1 1 d . . .
H234 H 0.1890 1.4125 0.1570 0.074 Uiso 1 1 calc R . .
C235 C 0.1971(5) 1.3364(5) 0.1226(4) 0.065(3) Uani 1 1 d . . .
H235 H 0.1533 1.3366 0.1094 0.078 Uiso 1 1 calc R . .
C236 C 0.2408(4) 1.2899(4) 0.1131(3) 0.051(2) Uani 1 1 d . . .
H236 H 0.2255 1.2588 0.0932 0.061 Uiso 1 1 calc R . .
N241 N 0.4896(3) 1.2946(3) 0.1804(2) 0.0409(14) Uani 1 1 d . . .
N242 N 0.4283(3) 1.2822(3) 0.16256(18) 0.0356(13) Uani 1 1 d . . .
C243 C 0.3921(4) 1.3298(4) 0.1749(2) 0.0428(18) Uani 1 1 d . . .
C244 C 0.4315(5) 1.3724(5) 0.2007(3) 0.070(3) Uani 1 1 d . . .
H244 H 0.4185 1.4100 0.2137 0.084 Uiso 1 1 calc R . .
C245 C 0.4926(6) 1.3489(5) 0.2037(4) 0.074(3) Uani 1 1 d . . .
H245 H 0.5305 1.3674 0.2193 0.088 Uiso 1 1 calc R . .
C246 C 0.5440(4) 1.2556(5) 0.1725(2) 0.0417(17) Uani 1 1 d . . .
H24A H 0.5639 1.2819 0.1552 0.050 Uiso 1 1 calc R . .
H24B H 0.5287 1.2110 0.1608 0.050 Uiso 1 1 calc R . .
N251 N 0.4257(3) 1.2012(3) 0.26765(18) 0.0341(13) Uani 1 1 d . . .
C252 C 0.3836(4) 1.1882(3) 0.2356(2) 0.0352(16) Uani 1 1 d . . .
C253 C 0.3226(4) 1.2168(4) 0.2260(2) 0.0378(16) Uani 1 1 d . . .
H253 H 0.2943 1.2065 0.2028 0.045 Uiso 1 1 calc R . .
C254 C 0.3040(4) 1.2608(4) 0.2511(2) 0.0418(18) Uani 1 1 d . . .
H254 H 0.2626 1.2815 0.2454 0.050 Uiso 1 1 calc R . .
C255 C 0.3460(4) 1.2740(4) 0.2840(3) 0.0464(19) Uani 1 1 d . . .
H255 H 0.3342 1.3035 0.3018 0.056 Uiso 1 1 calc R . .
C256 C 0.4068(4) 1.2433(4) 0.2912(2) 0.0371(16) Uani 1 1 d . . .
N311 N 0.3802(3) 0.7602(4) 0.06312(19) 0.0470(17) Uani 1 1 d . . .
C312 C 0.4223(4) 0.8121(5) 0.0642(2) 0.046(2) Uani 1 1 d . . .
C313 C 0.4221(5) 0.8527(6) 0.0329(2) 0.062(3) Uani 1 1 d . . .
H313 H 0.4516 0.8897 0.0342 0.074 Uiso 1 1 calc R . .
C314 C 0.3780(6) 0.8377(8) 0.0002(3) 0.078(4) Uani 1 1 d . . .
H314 H 0.3768 0.8650 -0.0213 0.093 Uiso 1 1 calc R . .
C315 C 0.3368(5) 0.7845(8) -0.0014(3) 0.079(4) Uani 1 1 d . . .
H315 H 0.3068 0.7737 -0.0239 0.094 Uiso 1 1 calc R . .
C316 C 0.3389(4) 0.7454(6) 0.0306(3) 0.060(3) Uani 1 1 d . . .
H316 H 0.3105 0.7074 0.0295 0.073 Uiso 1 1 calc R . .
N321 N 0.4981(3) 0.8127(3) 0.15892(17) 0.0353(13) Uani 1 1 d . . .
N322 N 0.4562(3) 0.7873(4) 0.12903(18) 0.0379(14) Uani 1 1 d . . .
C323 C 0.4639(4) 0.8260(5) 0.1000(2) 0.0436(18) Uani 1 1 d . . .
C324 C 0.5126(4) 0.8740(5) 0.1123(2) 0.0470(19) Uani 1 1 d . . .
H324 H 0.5287 0.9065 0.0975 0.056 Uiso 1 1 calc R . .
C325 C 0.5324(3) 0.8653(4) 0.1495(2) 0.0407(17) Uani 1 1 d . . .
H325 H 0.5646 0.8913 0.1658 0.049 Uiso 1 1 calc R . .
C326 C 0.5070(3) 0.7825(4) 0.1957(2) 0.0350(15) Uani 1 1 d . . .
H32A H 0.4687 0.7547 0.1969 0.042 Uiso 1 1 calc R . .
H32B H 0.5108 0.8200 0.2143 0.042 Uiso 1 1 calc R . .
N331 N 0.4579(3) 0.6401(4) 0.1017(2) 0.0507(19) Uani 1 1 d . . .
C332 C 0.4803(4) 0.5932(4) 0.1284(3) 0.051(2) Uani 1 1 d . . .
C333 C 0.5260(4) 0.5442(5) 0.1244(3) 0.061(3) Uani 1 1 d . . .
H333 H 0.5415 0.5122 0.1438 0.073 Uiso 1 1 calc R . .
C334 C 0.5484(5) 0.5421(7) 0.0933(4) 0.083(4) Uani 1 1 d . . .
H334 H 0.5797 0.5090 0.0905 0.099 Uiso 1 1 calc R . .
C335 C 0.5254(6) 0.5880(8) 0.0661(3) 0.091(5) Uani 1 1 d . . .
H335 H 0.5405 0.5882 0.0439 0.109 Uiso 1 1 calc R . .
C336 C 0.4791(5) 0.6349(7) 0.0713(3) 0.078(4) Uani 1 1 d . . .
H336 H 0.4616 0.6653 0.0515 0.094 Uiso 1 1 calc R . .
N341 N 0.6112(4) 0.6328(3) 0.3071(2) 0.0512(18) Uani 1 1 d . . .
N342 N 0.4093(3) 0.6458(3) 0.1621(2) 0.0399(15) Uani 1 1 d . . .
C343 C 0.4514(5) 0.5965(4) 0.1595(3) 0.060(3) Uani 1 1 d . . .
C344 C 0.4599(8) 0.5538(9) 0.1917(4) 0.098(4) Uani 1 1 d U . .
H344 H 0.4887 0.5161 0.1982 0.118 Uiso 1 1 calc R . .
C345 C 0.5815(9) 0.5784(10) 0.2890(5) 0.114(5) Uani 1 1 d U . .
H345 H 0.5882 0.5602 0.2664 0.136 Uiso 1 1 calc R . .
C346 C 0.6600(4) 0.6753(5) 0.2953(2) 0.0452(18) Uani 1 1 d . . .
H34A H 0.7021 0.6517 0.3015 0.054 Uiso 1 1 calc R . .
H34B H 0.6644 0.7201 0.3084 0.054 Uiso 1 1 calc R . .
N351 N 0.5875(3) 0.7262(3) 0.24233(18) 0.0355(13) Uani 1 1 d . . .
C352 C 0.5664(3) 0.7373(4) 0.2055(2) 0.0349(15) Uani 1 1 d . . .
C353 C 0.5963(4) 0.7087(4) 0.1796(2) 0.0449(18) Uani 1 1 d . . .
H353 H 0.5802 0.7173 0.1540 0.054 Uiso 1 1 calc R . .
C354 C 0.6491(4) 0.6683(5) 0.1914(3) 0.054(2) Uani 1 1 d . . .
H354 H 0.6702 0.6486 0.1740 0.065 Uiso 1 1 calc R . .
C355 C 0.6720(4) 0.6559(5) 0.2291(3) 0.050(2) Uani 1 1 d . . .
H355 H 0.7085 0.6274 0.2378 0.060 Uiso 1 1 calc R . .
C356 C 0.6397(3) 0.6870(4) 0.2540(2) 0.0379(16) Uani 1 1 d . . .
B11 B 0.1508(3) 0.5604(2) 0.18405(10) 0.0725(15) Uiso 1 1 d DU . .
F12 F 0.2157(3) 0.5598(3) 0.18485(16) 0.0852(17) Uiso 1 1 d DU A .
F13Y F 0.1235(2) 0.6188(2) 0.16558(15) 0.0668(16) Uiso 0.974(10) 1 d PDU A 1
F14Y F 0.1227(3) 0.5023(2) 0.16578(15) 0.0701(16) Uiso 0.974(10) 1 d PDU A 1
F15Y F 0.1430(3) 0.5609(3) 0.21996(13) 0.0844(18) Uiso 0.974(10) 1 d PDU A 1
F13X F 0.1306(8) 0.6279(3) 0.1847(19) 0.070(3) Uiso 0.026(10) 1 d PDU A 2
F14X F 0.1179(4) 0.528(3) 0.1520(9) 0.071(3) Uiso 0.026(10) 1 d PDU A 2
F15X F 0.1407(5) 0.526(3) 0.2147(10) 0.079(3) Uiso 0.026(10) 1 d PDU A 2
B21 B 0.1317(2) 0.9260(2) 0.02317(16) 0.0729(15) Uiso 1 1 d DU . .
F22 F 0.1501(3) 0.9319(3) 0.06126(16) 0.0736(15) Uiso 1 1 d DU B .
F23X F 0.0777(8) 0.8849(12) 0.01449(18) 0.067(2) Uiso 0.199(14) 1 d PDU B 1
F24X F 0.1820(6) 0.8960(14) 0.0111(2) 0.079(3) Uiso 0.199(14) 1 d PDU B 1
F25X F 0.1190(14) 0.9911(3) 0.0085(2) 0.082(3) Uiso 0.199(14) 1 d PDU B 1
F23Y F 0.1000(4) 0.8640(3) 0.01477(15) 0.0602(16) Uiso 0.801(14) 1 d PDU B 2
F24Y F 0.1860(3) 0.9286(5) 0.00923(17) 0.084(2) Uiso 0.801(14) 1 d PDU B 2
F25Y F 0.0910(4) 0.9805(3) 0.01008(18) 0.086(2) Uiso 0.801(14) 1 d PDU B 2
B31 B 0.3585(3) 0.4604(3) 0.2953(2) 0.0909(17) Uiso 1 1 d DU . .
F32X F 0.3337(5) 0.4217(5) 0.2639(2) 0.096(2) Uiso 0.579(8) 1 d PDU C 1
F33X F 0.3105(5) 0.5036(5) 0.3011(3) 0.094(2) Uiso 0.579(8) 1 d PDU C 1
F34X F 0.3781(5) 0.4157(5) 0.3246(2) 0.082(2) Uiso 0.579(8) 1 d PDU C 1
F35X F 0.4097(4) 0.4978(5) 0.2888(3) 0.095(2) Uiso 0.579(8) 1 d PDU C 1
F32Y F 0.3664(7) 0.4394(7) 0.2611(3) 0.090(2) Uiso 0.421(8) 1 d PDU C 2
F33Y F 0.3758(7) 0.5289(4) 0.2998(4) 0.096(2) Uiso 0.421(8) 1 d PDU C 2
F34Y F 0.3979(6) 0.4202(6) 0.3219(3) 0.085(2) Uiso 0.421(8) 1 d PDU C 2
F35Y F 0.2948(3) 0.4513(8) 0.2960(4) 0.096(2) Uiso 0.421(8) 1 d PDU C 2
B41X B 0.0990(3) 0.4441(3) 0.02687(16) 0.0747(19) Uiso 0.60 1 d PDU D 1
F42X F 0.0588(4) 0.3980(4) 0.0045(2) 0.086(2) Uiso 0.60 1 d PDU D 1
F43X F 0.0752(4) 0.4589(4) 0.05752(18) 0.0537(18) Uiso 0.60 1 d PDU D 1
F44X F 0.1595(3) 0.4157(5) 0.0381(2) 0.078(2) Uiso 0.60 1 d PDU D 1
F45X F 0.1026(5) 0.5040(4) 0.0074(2) 0.088(3) Uiso 0.60 1 d PDU D 1
B41Y B 0.0832(10) 0.2841(11) 0.0345(6) 0.080(2) Uiso 0.15 1 d PDU E 2
F42Y F 0.0707(16) 0.3530(11) 0.0271(9) 0.081(2) Uiso 0.15 1 d PDU E 2
F43Y F 0.1423(11) 0.2675(17) 0.0280(10) 0.076(3) Uiso 0.15 1 d PDU E 2
F44Y F 0.0362(13) 0.2448(16) 0.0119(9) 0.082(3) Uiso 0.15 1 d PDU E 2
F45Y F 0.0835(18) 0.2708(18) 0.0711(7) 0.080(3) Uiso 0.15 1 d PDU E 2
B41Z B 0.1038(6) 0.2802(7) 0.0397(4) 0.079(2) Uiso 0.25 1 d PDU F 3
F42Z F 0.1313(10) 0.2383(10) 0.0176(5) 0.078(3) Uiso 0.25 1 d PDU F 3
F43Z F 0.1346(10) 0.3432(8) 0.0440(6) 0.079(2) Uiso 0.25 1 d PDU F 3
F44Z F 0.1098(11) 0.2498(11) 0.0740(4) 0.079(3) Uiso 0.25 1 d PDU F 3
F45Z F 0.0396(7) 0.2897(11) 0.0234(6) 0.081(3) Uiso 0.25 1 d PDU F 3
O11X O 0.5000 0.910(2) 0.2500 0.059(6) Uiso 0.259(16) 2 d SPU G 1
O11Y O 0.5000 0.978(2) 0.2500 0.059(6) Uiso 0.241(16) 2 d SPU G 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'
B B 0.0013 0.0007 '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'
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'
O O 0.0106 0.0060 '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
N222 Ni1 N211 78.4(3) . . ?
N222 Ni1 N242 100.6(2) . . ?
N211 Ni1 N242 170.6(2) . . ?
N222 Ni1 N122 97.9(2) . . ?
N211 Ni1 N122 91.0(2) . . ?
N242 Ni1 N122 98.4(2) . . ?
N222 Ni1 N111 173.0(2) . . ?
N211 Ni1 N111 95.7(2) . . ?
N242 Ni1 N111 85.8(2) . . ?
N122 Ni1 N111 78.2(2) . . ?
N222 Ni1 N231 90.7(2) . . ?
N211 Ni1 N231 92.4(3) . . ?
N242 Ni1 N231 78.2(3) . . ?
N122 Ni1 N231 171.2(2) . . ?
N111 Ni1 N231 93.4(2) . . ?
N311 Ni2 N131 95.0(3) . . ?
N311 Ni2 N322 78.6(3) . . ?
N131 Ni2 N322 171.9(3) . . ?
N311 Ni2 N331 92.0(3) . . ?
N131 Ni2 N331 93.3(3) . . ?
N322 Ni2 N331 91.9(3) . . ?
N311 Ni2 N142 93.1(2) . . ?
N131 Ni2 N142 78.1(2) . . ?
N322 Ni2 N142 97.2(2) . . ?
N331 Ni2 N142 170.4(3) . . ?
N311 Ni2 N342 170.1(2) . . ?
N131 Ni2 N342 86.9(3) . . ?
N322 Ni2 N342 100.2(2) . . ?
N331 Ni2 N342 78.2(3) . . ?
N142 Ni2 N342 96.8(2) . . ?
C112 N111 C116 117.9(6) . . ?
C112 N111 Ni1 115.3(5) . . ?
C116 N111 Ni1 126.1(5) . . ?
N111 C112 C113 123.0(7) . . ?
N111 C112 C123 114.0(6) . . ?
C113 C112 C123 123.0(7) . . ?
C112 C113 C114 119.1(8) . . ?
C112 C113 H113 120.4 . . ?
C114 C113 H113 120.4 . . ?
C115 C114 C113 119.1(8) . . ?
C115 C114 H114 120.4 . . ?
C113 C114 H114 120.4 . . ?
C114 C115 C116 120.0(8) . . ?
C114 C115 H115 120.0 . . ?
C116 C115 H115 120.0 . . ?
N111 C116 C115 120.9(8) . . ?
N111 C116 H116 119.6 . . ?
C115 C116 H116 119.6 . . ?
C125 N121 N122 110.5(6) . . ?
C125 N121 C126 127.0(6) . . ?
N122 N121 C126 122.4(5) . . ?
N121 N122 C123 106.6(5) . . ?
N121 N122 Ni1 140.8(4) . . ?
C123 N122 Ni1 112.1(5) . . ?
N122 C123 C124 108.7(7) . . ?
N122 C123 C112 119.7(6) . . ?
C124 C123 C112 131.6(7) . . ?
C125 C124 C123 106.4(7) . . ?
C125 C124 H124 126.8 . . ?
C123 C124 H124 126.8 . . ?
N121 C125 C124 107.8(7) . . ?
N121 C125 H125 126.1 . . ?
C124 C125 H125 126.1 . . ?
N121 C126 C152 113.0(6) . . ?
N121 C126 H12A 109.0 . . ?
C152 C126 H12A 109.0 . . ?
N121 C126 H12B 109.0 . . ?
C152 C126 H12B 109.0 . . ?
H12A C126 H12B 107.8 . . ?
C136 N131 C132 117.9(8) . . ?
C136 N131 Ni2 126.6(6) . . ?
C132 N131 Ni2 114.2(5) . . ?
N131 C132 C133 122.6(7) . . ?
N131 C132 C143 114.5(6) . . ?
C133 C132 C143 122.9(7) . . ?
C132 C133 C134 118.6(9) . . ?
C132 C133 H133 120.7 . . ?
C134 C133 H133 120.7 . . ?
C135 C134 C133 119.1(9) . . ?
C135 C134 H134 120.5 . . ?
C133 C134 H134 120.5 . . ?
C134 C135 C136 119.9(10) . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
N131 C136 C135 121.6(10) . . ?
N131 C136 H136 119.2 . . ?
C135 C136 H136 119.2 . . ?
C145 N141 N142 111.0(6) . . ?
C145 N141 C146 127.2(6) . . ?
N142 N141 C146 121.8(5) . . ?
C143 N142 N141 103.9(5) . . ?
C143 N142 Ni2 113.4(4) . . ?
N141 N142 Ni2 142.7(4) . . ?
N142 C143 C144 112.4(6) . . ?
N142 C143 C132 117.8(6) . . ?
C144 C143 C132 129.8(7) . . ?
C145 C144 C143 104.5(6) . . ?
C145 C144 H144 127.7 . . ?
C143 C144 H144 127.7 . . ?
N141 C145 C144 108.2(7) . . ?
N141 C145 H145 125.9 . . ?
C144 C145 H145 125.9 . . ?
N141 C146 C156 115.3(7) . . ?
N141 C146 H14A 108.5 . . ?
C156 C146 H14A 108.5 . . ?
N141 C146 H14B 108.5 . . ?
C156 C146 H14B 108.5 . . ?
H14A C146 H14B 107.5 . . ?
C156 N151 C152 116.9(6) . . ?
N151 C152 C153 123.5(6) . . ?
N151 C152 C126 111.6(6) . . ?
C153 C152 C126 124.9(6) . . ?
C152 C153 C154 118.6(7) . . ?
C152 C153 H153 120.7 . . ?
C154 C153 H153 120.7 . . ?
C155 C154 C153 119.9(7) . . ?
C155 C154 H154 120.1 . . ?
C153 C154 H154 120.1 . . ?
C154 C155 C156 117.9(7) . . ?
C154 C155 H155 121.0 . . ?
C156 C155 H155 121.0 . . ?
N151 C156 C155 123.2(6) . . ?
N151 C156 C146 113.3(6) . . ?
C155 C156 C146 123.5(6) . . ?
C216 N211 C212 118.9(7) . . ?
C216 N211 Ni1 127.0(5) . . ?
C212 N211 Ni1 114.1(5) . . ?
N211 C212 C213 121.2(8) . . ?
N211 C212 C223 115.4(7) . . ?
C213 C212 C223 123.2(7) . . ?
C212 C213 C214 119.2(8) . . ?
C212 C213 H213 120.4 . . ?
C214 C213 H213 120.4 . . ?
C215 C214 C213 118.2(8) . . ?
C215 C214 H214 120.9 . . ?
C213 C214 H214 120.9 . . ?
C214 C215 C216 120.1(9) . . ?
C214 C215 H215 120.0 . . ?
C216 C215 H215 120.0 . . ?
N211 C216 C215 122.3(8) . . ?
N211 C216 H216 118.8 . . ?
C215 C216 H216 118.8 . . ?
C225 N221 N222 111.8(7) . . ?
C225 N221 C226 126.1(7) . . ?
N222 N221 C226 121.8(6) . . ?
N221 N222 C223 104.0(6) . . ?
N221 N222 Ni1 141.3(5) . . ?
C223 N222 Ni1 113.8(5) . . ?
N222 C223 C224 111.8(8) . . ?
N222 C223 C212 115.8(6) . . ?
C224 C223 C212 132.2(8) . . ?
C225 C224 C223 104.6(7) . . ?
C225 C224 H224 127.7 . . ?
C223 C224 H224 127.7 . . ?
N221 C225 C224 107.9(8) . . ?
N221 C225 H225 126.1 . . ?
C224 C225 H225 126.1 . . ?
N221 C226 C252 112.8(6) . . ?
N221 C226 H22A 109.0 . . ?
C252 C226 H22A 109.0 . . ?
N221 C226 H22B 109.0 . . ?
C252 C226 H22B 109.0 . . ?
H22A C226 H22B 107.8 . . ?
C232 N231 C236 117.6(7) . . ?
C232 N231 Ni1 114.9(5) . . ?
C236 N231 Ni1 127.4(6) . . ?
N231 C232 C233 121.8(8) . . ?
N231 C232 C243 115.2(6) . . ?
C233 C232 C243 123.0(8) . . ?
C234 C233 C232 118.9(9) . . ?
C234 C233 H233 120.6 . . ?
C232 C233 H233 120.6 . . ?
C235 C234 C233 119.7(8) . . ?
C235 C234 H234 120.1 . . ?
C233 C234 H234 120.1 . . ?
C234 C235 C236 118.9(10) . . ?
C234 C235 H235 120.5 . . ?
C236 C235 H235 120.5 . . ?
N231 C236 C235 123.1(9) . . ?
N231 C236 H236 118.4 . . ?
C235 C236 H236 118.4 . . ?
N242 N241 C245 110.4(7) . . ?
N242 N241 C246 122.3(6) . . ?
C245 N241 C246 127.2(8) . . ?
N241 N242 C243 106.3(6) . . ?
N241 N242 Ni1 139.9(5) . . ?
C243 N242 Ni1 113.0(5) . . ?
N242 C243 C244 109.7(8) . . ?
N242 C243 C232 118.6(7) . . ?
C244 C243 C232 131.5(8) . . ?
C245 C244 C243 105.8(8) . . ?
C245 C244 H244 127.1 . . ?
C243 C244 H244 127.1 . . ?
N241 C245 C244 107.8(9) . . ?
N241 C245 H245 126.1 . . ?
C244 C245 H245 126.1 . . ?
N241 C246 C256 108.7(6) . 2_655 ?
N241 C246 H24A 110.0 . . ?
C256 C246 H24A 110.0 2_655 . ?
N241 C246 H24B 110.0 . . ?
C256 C246 H24B 110.0 2_655 . ?
H24A C246 H24B 108.3 . . ?
C256 N251 C252 117.0(6) . . ?
N251 C252 C253 123.6(7) . . ?
N251 C252 C226 114.0(6) . . ?
C253 C252 C226 122.4(7) . . ?
C252 C253 C254 118.1(8) . . ?
C252 C253 H253 120.9 . . ?
C254 C253 H253 120.9 . . ?
C255 C254 C253 119.0(7) . . ?
C255 C254 H254 120.5 . . ?
C253 C254 H254 120.5 . . ?
C254 C255 C256 118.7(8) . . ?
C254 C255 H255 120.6 . . ?
C256 C255 H255 120.6 . . ?
N251 C256 C255 123.4(8) . . ?
N251 C256 C246 115.1(7) . 2_655 ?
C255 C256 C246 121.5(7) . 2_655 ?
C312 N311 C316 118.8(9) . . ?
C312 N311 Ni2 114.9(5) . . ?
C316 N311 Ni2 126.3(8) . . ?
N311 C312 C313 121.5(8) . . ?
N311 C312 C323 115.8(8) . . ?
C313 C312 C323 122.6(9) . . ?
C314 C313 C312 118.6(12) . . ?
C314 C313 H313 120.7 . . ?
C312 C313 H313 120.7 . . ?
C315 C314 C313 120.3(11) . . ?
C315 C314 H314 119.9 . . ?
C313 C314 H314 119.9 . . ?
C314 C315 C316 118.9(11) . . ?
C314 C315 H315 120.6 . . ?
C316 C315 H315 120.6 . . ?
N311 C316 C315 121.9(11) . . ?
N311 C316 H316 119.1 . . ?
C315 C316 H316 119.1 . . ?
N322 N321 C325 111.1(6) . . ?
N322 N321 C326 122.9(6) . . ?
C325 N321 C326 125.8(6) . . ?
N321 N322 C323 105.9(6) . . ?
N321 N322 Ni2 141.4(5) . . ?
C323 N322 Ni2 112.7(5) . . ?
N322 C323 C324 109.2(7) . . ?
N322 C323 C312 117.8(8) . . ?
C324 C323 C312 133.1(9) . . ?
C325 C324 C323 106.5(8) . . ?
C325 C324 H324 126.7 . . ?
C323 C324 H324 126.7 . . ?
N321 C325 C324 107.2(7) . . ?
N321 C325 H325 126.4 . . ?
C324 C325 H325 126.4 . . ?
N321 C326 C352 112.3(6) . . ?
N321 C326 H32A 109.2 . . ?
C352 C326 H32A 109.2 . . ?
N321 C326 H32B 109.2 . . ?
C352 C326 H32B 109.2 . . ?
H32A C326 H32B 107.9 . . ?
C336 N331 C332 116.4(8) . . ?
C336 N331 Ni2 128.6(8) . . ?
C332 N331 Ni2 114.9(6) . . ?
N331 C332 C333 121.4(9) . . ?
N331 C332 C343 114.5(7) . . ?
C333 C332 C343 124.0(10) . . ?
C334 C333 C332 120.4(11) . . ?
C334 C333 H333 119.8 . . ?
C332 C333 H333 119.8 . . ?
C335 C334 C333 118.6(9) . . ?
C335 C334 H334 120.7 . . ?
C333 C334 H334 120.7 . . ?
C334 C335 C336 118.5(11) . . ?
C334 C335 H335 120.8 . . ?
C336 C335 H335 120.8 . . ?
N331 C336 C335 124.5(12) . . ?
N331 C336 H336 117.7 . . ?
C335 C336 H336 117.7 . . ?
C345 N341 N342 111.5(10) . 2_655 ?
C345 N341 C346 125.6(11) . . ?
N342 N341 C346 122.8(7) 2_655 . ?
C343 N342 N341 106.6(7) . 2_655 ?
C343 N342 Ni2 111.2(6) . . ?
N341 N342 Ni2 141.4(5) 2_655 . ?
N342 C343 C344 108.2(10) . . ?
N342 C343 C332 121.1(9) . . ?
C344 C343 C332 130.7(10) . . ?
C345 C344 C343 105.4(15) 2_655 . ?
C345 C344 H344 127.3 2_655 . ?
C343 C344 H344 127.3 . . ?
N341 C345 C344 108.1(16) . 2_655 ?
N341 C345 H345 126.0 . . ?
C344 C345 H345 126.0 2_655 . ?
N341 C346 C356 109.2(7) . . ?
N341 C346 H34A 109.8 . . ?
C356 C346 H34A 109.8 . . ?
N341 C346 H34B 109.8 . . ?
C356 C346 H34B 109.8 . . ?
H34A C346 H34B 108.3 . . ?
C356 N351 C352 118.4(6) . . ?
N351 C352 C353 122.3(7) . . ?
N351 C352 C326 113.5(6) . . ?
C353 C352 C326 124.1(7) . . ?
C354 C353 C352 119.4(8) . . ?
C354 C353 H353 120.3 . . ?
C352 C353 H353 120.3 . . ?
C353 C354 C355 119.7(8) . . ?
C353 C354 H354 120.2 . . ?
C355 C354 H354 120.2 . . ?
C354 C355 C356 118.2(8) . . ?
C354 C355 H355 120.9 . . ?
C356 C355 H355 120.9 . . ?
N351 C356 C355 122.1(8) . . ?
N351 C356 C346 115.8(7) . . ?
C355 C356 C346 122.1(7) . . ?
F15Y B11 F13X 83(3) . . ?
F15Y B11 F15X 30(3) . . ?
F13X B11 F15X 110.0(3) . . ?
F15Y B11 F14X 132.9(18) . . ?
F13X B11 F14X 110.0(3) . . ?
F15X B11 F14X 110.0(3) . . ?
F15Y B11 F14Y 110.0(3) . . ?
F13X B11 F14Y 132.9(18) . . ?
F15X B11 F14Y 83(3) . . ?
F14X B11 F14Y 30(3) . . ?
F15Y B11 F13Y 110.0(3) . . ?
F13X B11 F13Y 30(3) . . ?
F15X B11 F13Y 132.9(18) . . ?
F14X B11 F13Y 82(3) . . ?
F14Y B11 F13Y 109.9(3) . . ?
F15Y B11 F12 109.0(3) . . ?
F13X B11 F12 109.0(3) . . ?
F15X B11 F12 109.0(3) . . ?
F14X B11 F12 108.9(3) . . ?
F14Y B11 F12 108.9(3) . . ?
F13Y B11 F12 109.0(3) . . ?
F24Y B21 F25X 85.6(10) . . ?
F24Y B21 F23X 131.9(8) . . ?
F25X B21 F23X 111.1(3) . . ?
F24Y B21 F23Y 111.2(3) . . ?
F25X B21 F23Y 131.9(8) . . ?
F23X B21 F23Y 26.1(10) . . ?
F24Y B21 F22 108.4(3) . . ?
F25X B21 F22 108.2(3) . . ?
F23X B21 F22 108.2(3) . . ?
F23Y B21 F22 108.2(3) . . ?
F24Y B21 F24X 27.0(10) . . ?
F25X B21 F24X 110.7(3) . . ?
F23X B21 F24X 110.7(3) . . ?
F23Y B21 F24X 86.5(10) . . ?
F22 B21 F24X 107.8(3) . . ?
F24Y B21 F25Y 110.8(3) . . ?
F25X B21 F25Y 27.1(10) . . ?
F23X B21 F25Y 86.3(10) . . ?
F23Y B21 F25Y 110.5(3) . . ?
F22 B21 F25Y 107.6(3) . . ?
F24X B21 F25Y 132.8(8) . . ?
F34X B31 F32Y 117.4(8) . . ?
F34X B31 F35Y 91.4(6) . . ?
F32Y B31 F35Y 108.1(4) . . ?
F34X B31 F33Y 119.1(10) . . ?
F32Y B31 F33Y 108.1(4) . . ?
F35Y B31 F33Y 111.0(4) . . ?
F34X B31 F33X 111.1(4) . . ?
F32Y B31 F33X 125.2(8) . . ?
F35Y B31 F33X 45.7(6) . . ?
F33Y B31 F33X 65.4(7) . . ?
F34X B31 F35X 111.1(4) . . ?
F32Y B31 F35X 74.0(7) . . ?
F35Y B31 F35X 153.8(6) . . ?
F33Y B31 F35X 46.7(6) . . ?
F33X B31 F35X 110.9(4) . . ?
F34X B31 F32X 108.0(4) . . ?
F32Y B31 F32X 34.0(6) . . ?
F35Y B31 F32X 76.0(7) . . ?
F33Y B31 F32X 131.7(8) . . ?
F33X B31 F32X 107.8(4) . . ?
F35X B31 F32X 107.7(4) . . ?
F34X B31 F34Y 19.4(7) . . ?
F32Y B31 F34Y 107.9(4) . . ?
F35Y B31 F34Y 110.8(4) . . ?
F33Y B31 F34Y 110.8(4) . . ?
F33X B31 F34Y 125.7(10) . . ?
F35X B31 F34Y 92.6(6) . . ?
F32X B31 F34Y 110.3(8) . . ?
F43X B41X F42X 109.53(15) . . ?
F43X B41X F44X 109.52(15) . . ?
F42X B41X F44X 109.44(15) . . ?
F43X B41X F45X 109.39(15) . . ?
F42X B41X F45X 109.48(15) . . ?
F44X B41X F45X 109.45(15) . . ?
F43Y B41Y F45Y 109.47(15) . . ?
F43Y B41Y F44Y 109.48(15) . . ?
F45Y B41Y F44Y 109.47(15) . . ?
F43Y B41Y F42Y 109.48(15) . . ?
F45Y B41Y F42Y 109.47(15) . . ?
F44Y B41Y F42Y 109.46(15) . . ?
F42Z B41Z F45Z 109.49(15) . . ?
F42Z B41Z F44Z 109.48(15) . . ?
F45Z B41Z F44Z 109.47(15) . . ?
F42Z B41Z F43Z 109.45(15) . . ?
F45Z B41Z F43Z 109.46(15) . . ?
F44Z B41Z F43Z 109.48(15) . . ?
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 N222 2.094(6) . ?
Ni1 N211 2.103(7) . ?
Ni1 N242 2.110(7) . ?
Ni1 N122 2.110(6) . ?
Ni1 N111 2.113(6) . ?
Ni1 N231 2.116(6) . ?
Ni2 N311 2.088(8) . ?
Ni2 N131 2.102(7) . ?
Ni2 N322 2.109(6) . ?
Ni2 N331 2.115(6) . ?
Ni2 N142 2.130(5) . ?
Ni2 N342 2.138(7) . ?
N111 C112 1.351(9) . ?
N111 C116 1.363(9) . ?
C112 C113 1.376(10) . ?
C112 C123 1.434(11) . ?
C113 C114 1.382(13) . ?
C113 H113 0.9500 . ?
C114 C115 1.361(13) . ?
C114 H114 0.9500 . ?
C115 C116 1.404(12) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N121 C125 1.349(9) . ?
N121 N122 1.352(8) . ?
N121 C126 1.446(9) . ?
N122 C123 1.357(9) . ?
C123 C124 1.398(11) . ?
C124 C125 1.364(12) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 C152 1.520(9) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
N131 C136 1.344(11) . ?
N131 C132 1.362(10) . ?
C132 C133 1.379(11) . ?
C132 C143 1.467(10) . ?
C133 C134 1.398(13) . ?
C133 H133 0.9500 . ?
C134 C135 1.358(17) . ?
C134 H134 0.9500 . ?
C135 C136 1.402(16) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
N141 C145 1.342(9) . ?
N141 N142 1.363(8) . ?
N141 C146 1.465(9) . ?
N142 C143 1.330(9) . ?
C143 C144 1.382(10) . ?
C144 C145 1.354(12) . ?
C144 H144 0.9500 . ?
C145 H145 0.9500 . ?
C146 C156 1.501(10) . ?
C146 H14A 0.9900 . ?
C146 H14B 0.9900 . ?
N151 C156 1.343(9) . ?
N151 C152 1.361(9) . ?
C152 C153 1.362(10) . ?
C153 C154 1.384(11) . ?
C153 H153 0.9500 . ?
C154 C155 1.378(10) . ?
C154 H154 0.9500 . ?
C155 C156 1.393(10) . ?
C155 H155 0.9500 . ?
N211 C216 1.320(11) . ?
N211 C212 1.365(10) . ?
C212 C213 1.393(11) . ?
C212 C223 1.472(12) . ?
C213 C214 1.393(14) . ?
C213 H213 0.9500 . ?
C214 C215 1.371(14) . ?
C214 H214 0.9500 . ?
C215 C216 1.388(12) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
N221 C225 1.350(9) . ?
N221 N222 1.350(9) . ?
N221 C226 1.468(10) . ?
N222 C223 1.364(10) . ?
C223 C224 1.382(11) . ?
C224 C225 1.377(14) . ?
C224 H224 0.9500 . ?
C225 H225 0.9500 . ?
C226 C252 1.505(10) . ?
C226 H22A 0.9900 . ?
C226 H22B 0.9900 . ?
N231 C232 1.343(11) . ?
N231 C236 1.345(11) . ?
C232 C233 1.398(10) . ?
C232 C243 1.446(12) . ?
C233 C234 1.396(15) . ?
C233 H233 0.9500 . ?
C234 C235 1.331(16) . ?
C234 H234 0.9500 . ?
C235 C236 1.402(11) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
N241 N242 1.348(9) . ?
N241 C245 1.355(12) . ?
N241 C246 1.471(10) . ?
N242 C243 1.349(10) . ?
C243 C244 1.392(13) . ?
C244 C245 1.365(15) . ?
C244 H244 0.9500 . ?
C245 H245 0.9500 . ?
C246 C256 1.525(11) 2_655 ?
C246 H24A 0.9900 . ?
C246 H24B 0.9900 . ?
N251 C256 1.325(10) . ?
N251 C252 1.338(10) . ?
C252 C253 1.386(10) . ?
C253 C254 1.388(11) . ?
C253 H253 0.9500 . ?
C254 C255 1.363(13) . ?
C254 H254 0.9500 . ?
C255 C256 1.397(11) . ?
C255 H255 0.9500 . ?
C256 C246 1.525(11) 2_655 ?
N311 C312 1.344(12) . ?
N311 C316 1.349(11) . ?
C312 C313 1.402(13) . ?
C312 C323 1.441(12) . ?
C313 C314 1.386(16) . ?
C313 H313 0.9500 . ?
C314 C315 1.35(2) . ?
C314 H314 0.9500 . ?
C315 C316 1.402(17) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
N321 N322 1.346(9) . ?
N321 C325 1.350(10) . ?
N321 C326 1.456(10) . ?
N322 C323 1.354(11) . ?
C323 C324 1.393(12) . ?
C324 C325 1.357(12) . ?
C324 H324 0.9500 . ?
C325 H325 0.9500 . ?
C326 C352 1.516(10) . ?
C326 H32A 0.9900 . ?
C326 H32B 0.9900 . ?
N331 C336 1.312(13) . ?
N331 C332 1.349(13) . ?
C332 C333 1.394(11) . ?
C332 C343 1.431(14) . ?
C333 C334 1.349(17) . ?
C333 H333 0.9500 . ?
C334 C335 1.35(2) . ?
C334 H334 0.9500 . ?
C335 C336 1.391(14) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
N341 C345 1.331(19) . ?
N341 N342 1.339(10) 2_655 ?
N341 C346 1.472(11) . ?
N342 C343 1.332(11) . ?
N342 N341 1.339(10) 2_655 ?
C343 C344 1.431(19) . ?
C344 C345 1.35(2) 2_655 ?
C344 H344 0.9500 . ?
C345 C344 1.35(2) 2_655 ?
C345 H345 0.9500 . ?
C346 C356 1.509(11) . ?
C346 H34A 0.9900 . ?
C346 H34B 0.9900 . ?
N351 C356 1.338(9) . ?
N351 C352 1.353(10) . ?
C352 C353 1.387(11) . ?
C353 C354 1.360(12) . ?
C353 H353 0.9500 . ?
C354 C355 1.392(14) . ?
C354 H354 0.9500 . ?
C355 C356 1.408(11) . ?
C355 H355 0.9500 . ?
B11 F15Y 1.3801(19) . ?
B11 F13X 1.3803(19) . ?
B11 F15X 1.3804(19) . ?
B11 F14X 1.3805(19) . ?
B11 F14Y 1.3807(19) . ?
B11 F13Y 1.3809(19) . ?
B11 F12 1.381(2) . ?
B21 F24Y 1.3765(19) . ?
B21 F25X 1.3782(19) . ?
B21 F23X 1.3787(19) . ?
B21 F23Y 1.3796(19) . ?
B21 F22 1.381(2) . ?
B21 F24X 1.3839(19) . ?
B21 F25Y 1.3849(19) . ?
B31 F34X 1.3774(19) . ?
B31 F32Y 1.3776(19) . ?
B31 F35Y 1.3797(19) . ?
B31 F33Y 1.3799(19) . ?
B31 F33X 1.3802(19) . ?
B31 F35X 1.3807(19) . ?
B31 F32X 1.3816(19) . ?
B31 F34Y 1.3823(19) . ?
B41X F43X 1.378(2) . ?
B41X F42X 1.379(2) . ?
B41X F44X 1.379(2) . ?
B41X F45X 1.379(2) . ?
B41Y F43Y 1.380(2) . ?
B41Y F45Y 1.380(2) . ?
B41Y F44Y 1.380(2) . ?
B41Y F42Y 1.380(2) . ?
B41Z F42Z 1.379(2) . ?
B41Z F45Z 1.380(2) . ?
B41Z F44Z 1.380(2) . ?
B41Z F43Z 1.380(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N222 Ni1 N111 C112 -60(2) . . . . ?
N211 Ni1 N111 C112 -92.6(5) . . . . ?
N242 Ni1 N111 C112 96.7(5) . . . . ?
N122 Ni1 N111 C112 -2.8(5) . . . . ?
N231 Ni1 N111 C112 174.6(5) . . . . ?
N222 Ni1 N111 C116 129.8(19) . . . . ?
N211 Ni1 N111 C116 97.2(7) . . . . ?
N242 Ni1 N111 C116 -73.5(7) . . . . ?
N122 Ni1 N111 C116 -173.0(7) . . . . ?
N231 Ni1 N111 C116 4.4(7) . . . . ?
C116 N111 C112 C113 1.3(11) . . . . ?
Ni1 N111 C112 C113 -169.8(6) . . . . ?
C116 N111 C112 C123 178.3(7) . . . . ?
Ni1 N111 C112 C123 7.2(8) . . . . ?
N111 C112 C113 C114 -2.0(12) . . . . ?
C123 C112 C113 C114 -178.7(7) . . . . ?
C112 C113 C114 C115 1.4(13) . . . . ?
C113 C114 C115 C116 -0.3(14) . . . . ?
C112 N111 C116 C115 -0.1(12) . . . . ?
Ni1 N111 C116 C115 169.9(6) . . . . ?
C114 C115 C116 N111 -0.4(14) . . . . ?
C125 N121 N122 C123 0.5(8) . . . . ?
C126 N121 N122 C123 177.5(6) . . . . ?
C125 N121 N122 Ni1 171.1(6) . . . . ?
C126 N121 N122 Ni1 -11.9(11) . . . . ?
N222 Ni1 N122 N121 1.4(7) . . . . ?
N211 Ni1 N122 N121 -77.0(7) . . . . ?
N242 Ni1 N122 N121 103.4(7) . . . . ?
N111 Ni1 N122 N121 -172.6(7) . . . . ?
N231 Ni1 N122 N121 169.8(15) . . . . ?
N222 Ni1 N122 C123 171.6(5) . . . . ?
N211 Ni1 N122 C123 93.2(5) . . . . ?
N242 Ni1 N122 C123 -86.3(5) . . . . ?
N111 Ni1 N122 C123 -2.4(5) . . . . ?
N231 Ni1 N122 C123 -20.0(19) . . . . ?
N121 N122 C123 C124 -1.1(8) . . . . ?
Ni1 N122 C123 C124 -174.6(6) . . . . ?
N121 N122 C123 C112 -179.1(6) . . . . ?
Ni1 N122 C123 C112 7.4(8) . . . . ?
N111 C112 C123 N122 -9.9(10) . . . . ?
C113 C112 C123 N122 167.1(7) . . . . ?
N111 C112 C123 C124 172.6(8) . . . . ?
C113 C112 C123 C124 -10.4(14) . . . . ?
N122 C123 C124 C125 1.2(10) . . . . ?
C112 C123 C124 C125 178.9(8) . . . . ?
N122 N121 C125 C124 0.2(10) . . . . ?
C126 N121 C125 C124 -176.6(8) . . . . ?
C123 C124 C125 N121 -0.9(10) . . . . ?
C125 N121 C126 C152 -97.2(9) . . . . ?
N122 N121 C126 C152 86.3(8) . . . . ?
N311 Ni2 N131 C136 89.5(11) . . . . ?
N322 Ni2 N131 C136 126.9(18) . . . . ?
N331 Ni2 N131 C136 -2.9(11) . . . . ?
N142 Ni2 N131 C136 -178.4(11) . . . . ?
N342 Ni2 N131 C136 -80.8(11) . . . . ?
N311 Ni2 N131 C132 -103.7(7) . . . . ?
N322 Ni2 N131 C132 -66(2) . . . . ?
N331 Ni2 N131 C132 164.0(7) . . . . ?
N142 Ni2 N131 C132 -11.6(6) . . . . ?
N342 Ni2 N131 C132 86.0(7) . . . . ?
C136 N131 C132 C133 4.1(14) . . . . ?
Ni2 N131 C132 C133 -164.0(6) . . . . ?
C136 N131 C132 C143 -175.8(9) . . . . ?
Ni2 N131 C132 C143 16.1(9) . . . . ?
N131 C132 C133 C134 -1.0(13) . . . . ?
C143 C132 C133 C134 179.0(8) . . . . ?
C132 C133 C134 C135 -1.9(15) . . . . ?
C133 C134 C135 C136 1.5(19) . . . . ?
C132 N131 C136 C135 -4.5(18) . . . . ?
Ni2 N131 C136 C135 162.0(10) . . . . ?
C134 C135 C136 N131 2(2) . . . . ?
C145 N141 N142 C143 -2.3(8) . . . . ?
C146 N141 N142 C143 177.7(6) . . . . ?
C145 N141 N142 Ni2 176.5(6) . . . . ?
C146 N141 N142 Ni2 -3.4(11) . . . . ?
N311 Ni2 N142 C143 99.4(5) . . . . ?
N131 Ni2 N142 C143 4.9(5) . . . . ?
N322 Ni2 N142 C143 178.2(5) . . . . ?
N331 Ni2 N142 C143 -22.7(18) . . . . ?
N342 Ni2 N142 C143 -80.6(5) . . . . ?
N311 Ni2 N142 N141 -79.4(8) . . . . ?
N131 Ni2 N142 N141 -173.9(8) . . . . ?
N322 Ni2 N142 N141 -0.6(8) . . . . ?
N331 Ni2 N142 N141 158.5(14) . . . . ?
N342 Ni2 N142 N141 100.7(8) . . . . ?
N141 N142 C143 C144 1.7(8) . . . . ?
Ni2 N142 C143 C144 -177.6(5) . . . . ?
N141 N142 C143 C132 -178.6(6) . . . . ?
Ni2 N142 C143 C132 2.2(8) . . . . ?
N131 C132 C143 N142 -12.3(10) . . . . ?
C133 C132 C143 N142 167.8(7) . . . . ?
N131 C132 C143 C144 167.4(8) . . . . ?
C133 C132 C143 C144 -12.5(13) . . . . ?
N142 C143 C144 C145 -0.4(10) . . . . ?
C132 C143 C144 C145 179.9(8) . . . . ?
N142 N141 C145 C144 2.2(10) . . . . ?
C146 N141 C145 C144 -177.9(7) . . . . ?
C143 C144 C145 N141 -1.1(10) . . . . ?
C145 N141 C146 C156 -95.2(9) . . . . ?
N142 N141 C146 C156 84.7(8) . . . . ?
C156 N151 C152 C153 -0.4(9) . . . . ?
C156 N151 C152 C126 -177.9(6) . . . . ?
N121 C126 C152 N151 -172.5(5) . . . . ?
N121 C126 C152 C153 10.0(9) . . . . ?
N151 C152 C153 C154 1.1(10) . . . . ?
C126 C152 C153 C154 178.3(6) . . . . ?
C152 C153 C154 C155 0.2(10) . . . . ?
C153 C154 C155 C156 -2.0(10) . . . . ?
C152 N151 C156 C155 -1.7(9) . . . . ?
C152 N151 C156 C146 -179.8(5) . . . . ?
C154 C155 C156 N151 2.9(10) . . . . ?
C154 C155 C156 C146 -179.2(6) . . . . ?
N141 C146 C156 N151 -173.1(6) . . . . ?
N141 C146 C156 C155 8.8(10) . . . . ?
N222 Ni1 N211 C216 -170.4(6) . . . . ?
N242 Ni1 N211 C216 104.7(15) . . . . ?
N122 Ni1 N211 C216 -72.5(6) . . . . ?
N111 Ni1 N211 C216 5.7(6) . . . . ?
N231 Ni1 N211 C216 99.4(6) . . . . ?
N222 Ni1 N211 C212 12.0(5) . . . . ?
N242 Ni1 N211 C212 -72.9(16) . . . . ?
N122 Ni1 N211 C212 109.9(5) . . . . ?
N111 Ni1 N211 C212 -171.9(5) . . . . ?
N231 Ni1 N211 C212 -78.2(5) . . . . ?
C216 N211 C212 C213 -1.6(10) . . . . ?
Ni1 N211 C212 C213 176.2(5) . . . . ?
C216 N211 C212 C223 174.0(6) . . . . ?
Ni1 N211 C212 C223 -8.2(7) . . . . ?
N211 C212 C213 C214 2.1(11) . . . . ?
C223 C212 C213 C214 -173.2(7) . . . . ?
C212 C213 C214 C215 -0.5(12) . . . . ?
C213 C214 C215 C216 -1.6(13) . . . . ?
C212 N211 C216 C215 -0.5(11) . . . . ?
Ni1 N211 C216 C215 -178.1(6) . . . . ?
C214 C215 C216 N211 2.2(13) . . . . ?
C225 N221 N222 C223 -1.1(7) . . . . ?
C226 N221 N222 C223 -175.3(6) . . . . ?
C225 N221 N222 Ni1 166.1(6) . . . . ?
C226 N221 N222 Ni1 -8.1(11) . . . . ?
N211 Ni1 N222 N221 179.5(8) . . . . ?
N242 Ni1 N222 N221 -10.1(8) . . . . ?
N122 Ni1 N222 N221 90.0(7) . . . . ?
N111 Ni1 N222 N221 146.3(18) . . . . ?
N231 Ni1 N222 N221 -88.2(7) . . . . ?
N211 Ni1 N222 C223 -14.1(5) . . . . ?
N242 Ni1 N222 C223 156.3(5) . . . . ?
N122 Ni1 N222 C223 -103.5(5) . . . . ?
N111 Ni1 N222 C223 -47(2) . . . . ?
N231 Ni1 N222 C223 78.2(5) . . . . ?
N221 N222 C223 C224 1.2(8) . . . . ?
Ni1 N222 C223 C224 -170.0(5) . . . . ?
N221 N222 C223 C212 -174.5(6) . . . . ?
Ni1 N222 C223 C212 14.2(7) . . . . ?
N211 C212 C223 N222 -4.1(9) . . . . ?
C213 C212 C223 N222 171.5(7) . . . . ?
N211 C212 C223 C224 -178.7(7) . . . . ?
C213 C212 C223 C224 -3.1(12) . . . . ?
N222 C223 C224 C225 -0.9(8) . . . . ?
C212 C223 C224 C225 173.9(7) . . . . ?
N222 N221 C225 C224 0.6(8) . . . . ?
C226 N221 C225 C224 174.4(6) . . . . ?
C223 C224 C225 N221 0.2(8) . . . . ?
C225 N221 C226 C252 -76.3(9) . . . . ?
N222 N221 C226 C252 97.0(7) . . . . ?
N222 Ni1 N231 C232 102.4(5) . . . . ?
N211 Ni1 N231 C232 -179.2(5) . . . . ?
N242 Ni1 N231 C232 1.7(5) . . . . ?
N122 Ni1 N231 C232 -66.1(19) . . . . ?
N111 Ni1 N231 C232 -83.3(5) . . . . ?
N222 Ni1 N231 C236 -82.0(7) . . . . ?
N211 Ni1 N231 C236 -3.5(7) . . . . ?
N242 Ni1 N231 C236 177.4(7) . . . . ?
N122 Ni1 N231 C236 109.6(16) . . . . ?
N111 Ni1 N231 C236 92.3(7) . . . . ?
C236 N231 C232 C233 1.9(11) . . . . ?
Ni1 N231 C232 C233 178.0(6) . . . . ?
C236 N231 C232 C243 -176.4(7) . . . . ?
Ni1 N231 C232 C243 -0.3(8) . . . . ?
N231 C232 C233 C234 -2.1(13) . . . . ?
C243 C232 C233 C234 176.0(8) . . . . ?
C232 C233 C234 C235 1.3(15) . . . . ?
C233 C234 C235 C236 -0.4(16) . . . . ?
C232 N231 C236 C235 -0.9(13) . . . . ?
Ni1 N231 C236 C235 -176.5(7) . . . . ?
C234 C235 C236 N231 0.2(16) . . . . ?
C245 N241 N242 C243 0.1(10) . . . . ?
C246 N241 N242 C243 -176.0(7) . . . . ?
C245 N241 N242 Ni1 168.3(8) . . . . ?
C246 N241 N242 Ni1 -7.8(12) . . . . ?
N222 Ni1 N242 N241 100.9(8) . . . . ?
N211 Ni1 N242 N241 -176.1(13) . . . . ?
N122 Ni1 N242 N241 1.2(8) . . . . ?
N111 Ni1 N242 N241 -76.3(8) . . . . ?
N231 Ni1 N242 N241 -170.6(8) . . . . ?
N222 Ni1 N242 C243 -91.4(5) . . . . ?
N211 Ni1 N242 C243 -8.4(18) . . . . ?
N122 Ni1 N242 C243 168.9(5) . . . . ?
N111 Ni1 N242 C243 91.4(5) . . . . ?
N231 Ni1 N242 C243 -2.9(5) . . . . ?
N241 N242 C243 C244 -0.1(10) . . . . ?
Ni1 N242 C243 C244 -171.8(7) . . . . ?
N241 N242 C243 C232 175.6(7) . . . . ?
Ni1 N242 C243 C232 3.8(9) . . . . ?
N231 C232 C243 N242 -2.4(10) . . . . ?
C233 C232 C243 N242 179.3(7) . . . . ?
N231 C232 C243 C244 172.1(10) . . . . ?
C233 C232 C243 C244 -6.1(15) . . . . ?
N242 C243 C244 C245 0.0(13) . . . . ?
C232 C243 C244 C245 -174.9(10) . . . . ?
N242 N241 C245 C244 -0.1(13) . . . . ?
C246 N241 C245 C244 175.8(9) . . . . ?
C243 C244 C245 N241 0.1(14) . . . . ?
N242 N241 C246 C256 -141.9(7) . . . 2_655 ?
C245 N241 C246 C256 42.6(12) . . . 2_655 ?
C256 N251 C252 C253 0.8(10) . . . . ?
C256 N251 C252 C226 -177.4(6) . . . . ?
N221 C226 C252 N251 167.6(6) . . . . ?
N221 C226 C252 C253 -10.7(9) . . . . ?
N251 C252 C253 C254 -0.7(11) . . . . ?
C226 C252 C253 C254 177.4(7) . . . . ?
C252 C253 C254 C255 -0.2(11) . . . . ?
C253 C254 C255 C256 0.8(12) . . . . ?
C252 N251 C256 C255 -0.1(11) . . . . ?
C252 N251 C256 C246 179.0(6) . . . 2_655 ?
C254 C255 C256 N251 -0.7(12) . . . . ?
C254 C255 C256 C246 -179.8(8) . . . 2_655 ?
N131 Ni2 N311 C312 179.2(5) . . . . ?
N322 Ni2 N311 C312 4.2(5) . . . . ?
N331 Ni2 N311 C312 -87.3(6) . . . . ?
N142 Ni2 N311 C312 100.9(5) . . . . ?
N342 Ni2 N311 C312 -79.6(17) . . . . ?
N131 Ni2 N311 C316 -2.6(7) . . . . ?
N322 Ni2 N311 C316 -177.6(7) . . . . ?
N331 Ni2 N311 C316 90.9(7) . . . . ?
N142 Ni2 N311 C316 -80.9(7) . . . . ?
N342 Ni2 N311 C316 98.6(16) . . . . ?
C316 N311 C312 C313 3.0(11) . . . . ?
Ni2 N311 C312 C313 -178.7(6) . . . . ?
C316 N311 C312 C323 178.7(7) . . . . ?
Ni2 N311 C312 C323 -3.0(9) . . . . ?
N311 C312 C313 C314 -1.2(12) . . . . ?
C323 C312 C313 C314 -176.6(8) . . . . ?
C312 C313 C314 C315 -0.8(14) . . . . ?
C313 C314 C315 C316 0.7(15) . . . . ?
C312 N311 C316 C315 -3.0(12) . . . . ?
Ni2 N311 C316 C315 178.9(7) . . . . ?
C314 C315 C316 N311 1.2(14) . . . . ?
C325 N321 N322 C323 -1.0(8) . . . . ?
C326 N321 N322 C323 -176.7(6) . . . . ?
C325 N321 N322 Ni2 176.3(6) . . . . ?
C326 N321 N322 Ni2 0.6(11) . . . . ?
N311 Ni2 N322 N321 178.1(8) . . . . ?
N131 Ni2 N322 N321 139.9(18) . . . . ?
N331 Ni2 N322 N321 -90.2(8) . . . . ?
N142 Ni2 N322 N321 86.3(7) . . . . ?
N342 Ni2 N322 N321 -11.9(8) . . . . ?
N311 Ni2 N322 C323 -4.8(5) . . . . ?
N131 Ni2 N322 C323 -43(2) . . . . ?
N331 Ni2 N322 C323 86.9(5) . . . . ?
N142 Ni2 N322 C323 -96.5(5) . . . . ?
N342 Ni2 N322 C323 165.2(5) . . . . ?
N321 N322 C323 C324 1.9(8) . . . . ?
Ni2 N322 C323 C324 -176.2(5) . . . . ?
N321 N322 C323 C312 -177.0(6) . . . . ?
Ni2 N322 C323 C312 4.9(8) . . . . ?
N311 C312 C323 N322 -1.4(10) . . . . ?
C313 C312 C323 N322 174.3(7) . . . . ?
N311 C312 C323 C324 -179.9(8) . . . . ?
C313 C312 C323 C324 -4.3(13) . . . . ?
N322 C323 C324 C325 -2.2(9) . . . . ?
C312 C323 C324 C325 176.5(8) . . . . ?
N322 N321 C325 C324 -0.4(8) . . . . ?
C326 N321 C325 C324 175.2(7) . . . . ?
C323 C324 C325 N321 1.5(9) . . . . ?
N322 N321 C326 C352 100.3(7) . . . . ?
C325 N321 C326 C352 -74.7(9) . . . . ?
N311 Ni2 N331 C336 -5.5(10) . . . . ?
N131 Ni2 N331 C336 89.7(10) . . . . ?
N322 Ni2 N331 C336 -84.1(9) . . . . ?
N142 Ni2 N331 C336 116.7(17) . . . . ?
N342 Ni2 N331 C336 175.9(10) . . . . ?
N311 Ni2 N331 C332 179.3(6) . . . . ?
N131 Ni2 N331 C332 -85.5(6) . . . . ?
N322 Ni2 N331 C332 100.7(6) . . . . ?
N142 Ni2 N331 C332 -58.5(17) . . . . ?
N342 Ni2 N331 C332 0.7(6) . . . . ?
C336 N331 C332 C333 3.2(13) . . . . ?
Ni2 N331 C332 C333 179.0(6) . . . . ?
C336 N331 C332 C343 -174.3(9) . . . . ?
Ni2 N331 C332 C343 1.5(9) . . . . ?
N331 C332 C333 C334 -0.9(14) . . . . ?
C343 C332 C333 C334 176.3(9) . . . . ?
C332 C333 C334 C335 -0.4(17) . . . . ?
C333 C334 C335 C336 -1(2) . . . . ?
C332 N331 C336 C335 -4.4(17) . . . . ?
Ni2 N331 C336 C335 -179.6(10) . . . . ?
C334 C335 C336 N331 3(2) . . . . ?
N311 Ni2 N342 C343 -10.7(18) . . . . ?
N131 Ni2 N342 C343 91.2(6) . . . . ?
N322 Ni2 N342 C343 -92.6(6) . . . . ?
N331 Ni2 N342 C343 -2.8(6) . . . . ?
N142 Ni2 N342 C343 168.8(6) . . . . ?
N311 Ni2 N342 N341 -178.3(14) . . . 2_655 ?
N131 Ni2 N342 N341 -76.3(8) . . . 2_655 ?
N322 Ni2 N342 N341 99.8(8) . . . 2_655 ?
N331 Ni2 N342 N341 -170.4(9) . . . 2_655 ?
N142 Ni2 N342 N341 1.3(8) . . . 2_655 ?
N341 N342 C343 C344 -3.8(11) 2_655 . . . ?
Ni2 N342 C343 C344 -175.7(8) . . . . ?
N341 N342 C343 C332 176.8(8) 2_655 . . . ?
Ni2 N342 C343 C332 4.8(11) . . . . ?
N331 C332 C343 N342 -4.4(13) . . . . ?
C333 C332 C343 N342 178.1(8) . . . . ?
N331 C332 C343 C344 176.3(12) . . . . ?
C333 C332 C343 C344 -1.2(18) . . . . ?
N342 C343 C344 C345 3.5(16) . . . 2_655 ?
C332 C343 C344 C345 -177.1(12) . . . 2_655 ?
N342 N341 C345 C344 -0.5(17) 2_655 . . 2_655 ?
C346 N341 C345 C344 -179.4(11) . . . 2_655 ?
C345 N341 C346 C356 41.3(14) . . . . ?
N342 N341 C346 C356 -137.5(8) 2_655 . . . ?
C356 N351 C352 C353 1.0(11) . . . . ?
C356 N351 C352 C326 -179.9(6) . . . . ?
N321 C326 C352 N351 160.5(6) . . . . ?
N321 C326 C352 C353 -20.4(10) . . . . ?
N351 C352 C353 C354 -0.4(12) . . . . ?
C326 C352 C353 C354 -179.4(7) . . . . ?
C352 C353 C354 C355 0.3(13) . . . . ?
C353 C354 C355 C356 -0.8(13) . . . . ?
C352 N351 C356 C355 -1.5(11) . . . . ?
C352 N351 C356 C346 -178.7(7) . . . . ?
C354 C355 C356 N351 1.5(12) . . . . ?
C354 C355 C356 C346 178.5(8) . . . . ?
N341 C346 C356 N351 67.6(9) . . . . ?
N341 C346 C356 C355 -109.6(8) . . . . ?
