#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:55:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179870 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/66/7016621.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_7016621
loop_
_publ_author_name
'Stephenson, Andrew'
'Ward, Michael D.'
_publ_section_title
;
 Molecular squares, cubes and chains from self-assembly of
 bis-bidentate bridging ligands with transition metal dications.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10360
_journal_page_last               10369
_journal_paper_doi               10.1039/c1dt10263j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C148 H156 B8 F32 N52 Ni4 O38'
_chemical_formula_weight         4200.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.172(2)
_cell_angle_beta                 98.864(2)
_cell_angle_gamma                94.268(2)
_cell_formula_units_Z            1
_cell_length_a                   13.0255(4)
_cell_length_b                   19.7988(7)
_cell_length_c                   20.0373(7)
_cell_measurement_reflns_used    2219
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.32
_cell_measurement_theta_min      5.79
_cell_volume                     4678.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0860
_diffrn_reflns_av_sigmaI/netI    0.1470
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25369
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         5.79
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.9748
_exptl_absorpt_correction_T_min  0.8209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         11895
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0825
_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)+(0.1326P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2390
_reflns_number_gt                6402
_reflns_number_total             11895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10263j.txt
_cod_data_source_block           imw1497
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7016621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.82104(8) 0.64532(5) 0.37142(6) 0.0259(3) Uani 1 1 d . . .
Ni2 Ni 0.71969(8) 0.78856(5) 0.85862(6) 0.0276(3) Uani 1 1 d . . .
N11A N 0.8517(5) 0.5576(3) 0.2832(4) 0.0285(16) Uani 1 1 d . . .
C12A C 0.8942(6) 0.5634(5) 0.2291(5) 0.035(2) Uani 1 1 d . . .
H12A H 0.9106 0.6109 0.2289 0.042 Uiso 1 1 calc R . .
C13A C 0.9158(7) 0.5011(5) 0.1716(5) 0.039(2) Uani 1 1 d . . .
H13A H 0.9449 0.5060 0.1327 0.047 Uiso 1 1 calc R . .
C14A C 0.8928(7) 0.4323(5) 0.1741(6) 0.046(3) Uani 1 1 d . . .
H14A H 0.9089 0.3893 0.1379 0.055 Uiso 1 1 calc R . .
C15A C 0.8466(6) 0.4275(5) 0.2296(5) 0.036(2) Uani 1 1 d . . .
H15A H 0.8274 0.3807 0.2305 0.043 Uiso 1 1 calc R . .
C16A C 0.8281(6) 0.4901(4) 0.2835(4) 0.0234(18) Uani 1 1 d . . .
N21A N 0.7353(5) 0.5413(3) 0.4496(4) 0.0274(16) Uani 1 1 d . . .
N22A N 0.7756(5) 0.5566(3) 0.3978(4) 0.0293(16) Uani 1 1 d . . .
C23A C 0.7833(6) 0.4905(4) 0.3465(4) 0.0267(19) Uani 1 1 d . . .
C24A C 0.7451(6) 0.4334(5) 0.3665(5) 0.035(2) Uani 1 1 d . . .
H24A H 0.7405 0.3818 0.3399 0.042 Uiso 1 1 calc R . .
C25A C 0.7171(6) 0.4679(5) 0.4310(5) 0.032(2) Uani 1 1 d . . .
H25A H 0.6889 0.4445 0.4592 0.038 Uiso 1 1 calc R . .
C26A C 0.7267(6) 0.5990(4) 0.5198(4) 0.029(2) Uani 1 1 d . . .
H26A H 0.6704 0.5815 0.5400 0.035 Uiso 1 1 calc R . .
H26B H 0.7078 0.6433 0.5118 0.035 Uiso 1 1 calc R . .
N31A N 0.6810(5) 0.8918(3) 0.8661(3) 0.0269(16) Uani 1 1 d . . .
C32A C 0.6003(7) 0.9209(4) 0.8909(5) 0.034(2) Uani 1 1 d . . .
H32A H 0.5534 0.8933 0.9063 0.041 Uiso 1 1 calc R . .
C33A C 0.5802(8) 0.9907(5) 0.8955(5) 0.045(2) Uani 1 1 d . . .
H33A H 0.5210 1.0104 0.9135 0.054 Uiso 1 1 calc R . .
C34A C 0.6501(8) 1.0304(5) 0.8728(5) 0.046(2) Uani 1 1 d . . .
H34A H 0.6397 1.0782 0.8751 0.055 Uiso 1 1 calc R . .
C35A C 0.7334(7) 0.9994(5) 0.8473(5) 0.041(2) Uani 1 1 d . . .
H35A H 0.7817 1.0257 0.8316 0.049 Uiso 1 1 calc R . .
C36A C 0.7482(6) 0.9301(5) 0.8441(4) 0.031(2) Uani 1 1 d . . .
N41A N 0.9179(5) 0.8005(4) 0.7772(4) 0.0333(17) Uani 1 1 d . . .
N42A N 0.8369(5) 0.8227(4) 0.8102(4) 0.0328(17) Uani 1 1 d . . .
C43A C 0.8312(6) 0.8913(5) 0.8115(5) 0.034(2) Uani 1 1 d . . .
C44A C 0.9096(7) 0.9118(5) 0.7797(5) 0.043(2) Uani 1 1 d . . .
H44A H 0.9238 0.9569 0.7740 0.052 Uiso 1 1 calc R . .
C45A C 0.9614(7) 0.8515(5) 0.7584(5) 0.042(2) Uani 1 1 d . . .
H45A H 1.0192 0.8472 0.7341 0.050 Uiso 1 1 calc R . .
C46A C 0.9471(7) 0.7263(5) 0.7623(5) 0.037(2) Uani 1 1 d . . .
H46A H 0.9065 0.7023 0.7873 0.044 Uiso 1 1 calc R . .
H46B H 1.0225 0.7313 0.7835 0.044 Uiso 1 1 calc R . .
C51A C 0.8286(7) 0.6185(4) 0.5734(4) 0.030(2) Uani 1 1 d . . .
C52A C 0.9251(6) 0.6002(5) 0.5684(5) 0.034(2) Uani 1 1 d . . .
H52A H 0.9466 0.5674 0.5262 0.041 Uiso 1 1 calc R . .
C53A C 0.9887(7) 0.6403(5) 0.6396(5) 0.035(2) Uani 1 1 d . . .
H53A H 1.0617 0.6399 0.6536 0.042 Uiso 1 1 calc R . .
C54A C 0.9278(6) 0.6781(5) 0.6825(5) 0.033(2) Uani 1 1 d . . .
O55A O 0.8265(4) 0.6660(3) 0.6437(3) 0.0317(14) Uani 1 1 d . . .
N11B N 0.9684(5) 0.6613(3) 0.4356(3) 0.0282(16) Uani 1 1 d . . .
C12B C 1.0421(7) 0.6174(5) 0.4202(5) 0.040(2) Uani 1 1 d . . .
H12B H 1.0261 0.5729 0.3774 0.048 Uiso 1 1 calc R . .
C13B C 1.1420(7) 0.6345(5) 0.4648(5) 0.046(2) Uani 1 1 d . . .
H13B H 1.1924 0.6018 0.4525 0.055 Uiso 1 1 calc R . .
C14B C 1.1665(7) 0.6987(6) 0.5262(5) 0.045(2) Uani 1 1 d . . .
H14B H 1.2343 0.7116 0.5568 0.054 Uiso 1 1 calc R . .
C15B C 1.0916(7) 0.7441(5) 0.5429(4) 0.035(2) Uani 1 1 d . . .
H15B H 1.1068 0.7888 0.5855 0.042 Uiso 1 1 calc R . .
C16B C 0.9931(6) 0.7241(4) 0.4970(5) 0.031(2) Uani 1 1 d . . .
N21B N 0.7443(5) 0.7848(4) 0.4929(4) 0.0335(17) Uani 1 1 d . . .
N22B N 0.8108(5) 0.7340(3) 0.4693(4) 0.0287(16) Uani 1 1 d . . .
C23B C 0.9055(6) 0.7666(4) 0.5111(4) 0.030(2) Uani 1 1 d . . .
C24B C 0.9003(7) 0.8367(5) 0.5602(5) 0.042(2) Uani 1 1 d . . .
H24B H 0.9570 0.8711 0.5950 0.051 Uiso 1 1 calc R . .
C25B C 0.7969(8) 0.8470(5) 0.5488(5) 0.046(3) Uani 1 1 d . . .
H25B H 0.7678 0.8894 0.5751 0.055 Uiso 1 1 calc R . .
C26B C 0.6315(6) 0.7669(5) 0.4628(5) 0.037(2) Uani 1 1 d . . .
H26C H 0.6124 0.7127 0.4373 0.044 Uiso 1 1 calc R . .
H26D H 0.6140 0.7887 0.4261 0.044 Uiso 1 1 calc R . .
N31B N 0.7557(5) 0.6838(4) 0.8446(4) 0.0303(16) Uani 1 1 d . . .
C32B C 0.8228(6) 0.6670(5) 0.8916(5) 0.033(2) Uani 1 1 d . . .
H32B H 0.8542 0.7049 0.9379 0.040 Uiso 1 1 calc R . .
C33B C 0.8485(7) 0.5962(5) 0.8755(5) 0.042(2) Uani 1 1 d . . .
H33B H 0.8965 0.5857 0.9098 0.051 Uiso 1 1 calc R . .
C34B C 0.8019(7) 0.5417(5) 0.8077(5) 0.045(2) Uani 1 1 d . . .
H34B H 0.8187 0.4930 0.7945 0.054 Uiso 1 1 calc R . .
C35B C 0.7315(6) 0.5580(5) 0.7599(5) 0.035(2) Uani 1 1 d . . .
H35B H 0.6986 0.5208 0.7136 0.043 Uiso 1 1 calc R . .
C36B C 0.7085(6) 0.6293(4) 0.7796(5) 0.031(2) Uani 1 1 d . . .
N41B N 0.5658(5) 0.7324(4) 0.6985(4) 0.0301(16) Uani 1 1 d . . .
N42B N 0.6325(5) 0.7250(3) 0.7533(3) 0.0274(16) Uani 1 1 d . . .
C43B C 0.6391(6) 0.6528(4) 0.7310(4) 0.028(2) Uani 1 1 d . . .
C44B C 0.5721(6) 0.6128(5) 0.6624(4) 0.033(2) Uani 1 1 d . . .
H44B H 0.5598 0.5609 0.6354 0.039 Uiso 1 1 calc R . .
C45B C 0.5286(6) 0.6658(5) 0.6436(5) 0.034(2) Uani 1 1 d . . .
H45B H 0.4805 0.6571 0.5994 0.040 Uiso 1 1 calc R . .
C46B C 0.5474(6) 0.8048(4) 0.6999(4) 0.031(2) Uani 1 1 d . . .
H46C H 0.6100 0.8414 0.7296 0.037 Uiso 1 1 calc R . .
H46D H 0.4871 0.8198 0.7239 0.037 Uiso 1 1 calc R . .
C51B C 0.5688(6) 0.7953(4) 0.5216(5) 0.032(2) Uani 1 1 d . . .
C52B C 0.4837(7) 0.8283(4) 0.5256(5) 0.036(2) Uani 1 1 d . . .
H52B H 0.4498 0.8448 0.4903 0.043 Uiso 1 1 calc R . .
C53B C 0.4525(6) 0.8347(4) 0.5927(4) 0.030(2) Uani 1 1 d . . .
H53B H 0.3933 0.8549 0.6104 0.036 Uiso 1 1 calc R . .
C54B C 0.5258(6) 0.8054(5) 0.6263(5) 0.033(2) Uani 1 1 d . . .
O55B O 0.5981(4) 0.7807(3) 0.5830(3) 0.0312(13) Uani 1 1 d . . .
N11C N 0.8655(5) 0.7283(3) 0.3354(4) 0.0287(16) Uani 1 1 d . . .
C12C C 0.9630(7) 0.7649(4) 0.3479(5) 0.035(2) Uani 1 1 d . . .
H12C H 1.0203 0.7466 0.3678 0.042 Uiso 1 1 calc R . .
C13C C 0.9844(7) 0.8258(5) 0.3341(5) 0.043(2) Uani 1 1 d . . .
H13C H 1.0543 0.8499 0.3444 0.051 Uiso 1 1 calc R . .
C14C C 0.9008(8) 0.8517(5) 0.3044(5) 0.046(3) Uani 1 1 d . . .
H14C H 0.9128 0.8950 0.2952 0.055 Uiso 1 1 calc R . .
C15C C 0.8001(7) 0.8148(5) 0.2881(5) 0.041(2) Uani 1 1 d . . .
H15C H 0.7424 0.8314 0.2667 0.049 Uiso 1 1 calc R . .
C16C C 0.7855(6) 0.7522(4) 0.3041(4) 0.029(2) Uani 1 1 d . . .
N21C N 0.5794(5) 0.6161(4) 0.2812(4) 0.0307(17) Uani 1 1 d . . .
N22C N 0.6798(5) 0.6496(4) 0.3058(3) 0.0271(16) Uani 1 1 d . . .
C23C C 0.6841(7) 0.7071(5) 0.2872(5) 0.033(2) Uani 1 1 d . . .
C24C C 0.5853(7) 0.7111(5) 0.2508(5) 0.043(2) Uani 1 1 d . . .
H24C H 0.5667 0.7474 0.2327 0.052 Uiso 1 1 calc R . .
C25C C 0.5218(7) 0.6516(5) 0.2472(5) 0.040(2) Uani 1 1 d . . .
H25C H 0.4496 0.6377 0.2246 0.048 Uiso 1 1 calc R . .
C26C C 0.5456(6) 0.5450(4) 0.2821(5) 0.033(2) Uani 1 1 d . . .
H26E H 0.4688 0.5388 0.2798 0.040 Uiso 1 1 calc R . .
H26F H 0.5804 0.5431 0.3288 0.040 Uiso 1 1 calc R . .
N31C N 0.8123(5) 0.8400(4) 0.9647(4) 0.0337(17) Uani 1 1 d . . .
C32C C 0.9158(7) 0.8669(5) 0.9829(5) 0.039(2) Uani 1 1 d . . .
H32C H 0.9529 0.8620 0.9444 0.047 Uiso 1 1 calc R . .
C33C C 0.9692(7) 0.9005(5) 1.0532(5) 0.047(3) Uani 1 1 d . . .
H33C H 1.0419 0.9188 1.0636 0.057 Uiso 1 1 calc R . .
C34C C 0.9164(8) 0.9076(5) 1.1095(6) 0.054(3) Uani 1 1 d . . .
H34C H 0.9520 0.9323 1.1592 0.065 Uiso 1 1 calc R . .
C35C C 0.8116(7) 0.8789(5) 1.0935(5) 0.041(2) Uani 1 1 d . . .
H35C H 0.7749 0.8811 1.1316 0.049 Uiso 1 1 calc R . .
C36C C 0.7601(6) 0.8459(4) 1.0185(5) 0.033(2) Uani 1 1 d . . .
N41C N 0.5069(5) 0.7594(3) 0.9199(4) 0.0323(17) Uani 1 1 d . . .
N42C N 0.6105(5) 0.7791(3) 0.9250(4) 0.0302(16) Uani 1 1 d . . .
C43C C 0.6498(6) 0.8159(4) 0.9972(5) 0.032(2) Uani 1 1 d . . .
C44C C 0.5728(7) 0.8192(4) 1.0387(5) 0.037(2) Uani 1 1 d . . .
H44C H 0.5806 0.8412 1.0907 0.045 Uiso 1 1 calc R . .
C45C C 0.4822(7) 0.7832(5) 0.9874(5) 0.041(2) Uani 1 1 d . . .
H45C H 0.4143 0.7762 0.9977 0.049 Uiso 1 1 calc R . .
C46C C 0.4357(6) 0.7132(4) 0.8521(4) 0.030(2) Uani 1 1 d . . .
H46E H 0.4626 0.7177 0.8102 0.036 Uiso 1 1 calc R . .
H46F H 0.3663 0.7305 0.8523 0.036 Uiso 1 1 calc R . .
C51C C 0.5712(6) 0.4842(4) 0.2198(5) 0.028(2) Uani 1 1 d . . .
C52C C 0.6104(7) 0.4780(5) 0.1598(5) 0.036(2) Uani 1 1 d . . .
H52C H 0.6310 0.5173 0.1461 0.043 Uiso 1 1 calc R . .
C53C C 0.6156(6) 0.4023(4) 0.1205(5) 0.034(2) Uani 1 1 d . . .
H53C H 0.6412 0.3814 0.0763 0.041 Uiso 1 1 calc R . .
C54C C 0.5771(6) 0.3661(4) 0.1579(4) 0.0277(19) Uani 1 1 d . . .
O55C O 0.5490(4) 0.4151(3) 0.2191(3) 0.0332(14) Uani 1 1 d . . .
B11 B 0.4117(7) 0.6046(5) 0.4359(5) 0.030(2) Uiso 1 1 d DU . .
F12 F 0.3478(4) 0.5384(3) 0.4207(3) 0.0678(17) Uiso 1 1 d DU A .
F13 F 0.3840(4) 0.6217(3) 0.3743(3) 0.0666(16) Uiso 1 1 d DU A .
F14X F 0.5132(5) 0.5928(6) 0.4461(4) 0.049(3) Uiso 0.78(3) 1 d PDU A 1
F15X F 0.3879(6) 0.6598(4) 0.4938(5) 0.035(3) Uiso 0.78(3) 1 d PDU A 1
F15Y F 0.5226(16) 0.6233(18) 0.4393(12) 0.034(9) Uiso 0.22(3) 1 d PU A 2
F16Y F 0.3832(18) 0.6507(13) 0.5072(15) 0.017(8) Uiso 0.22(3) 1 d PU A 2
B21 B 0.2648(7) 0.7895(5) 0.7415(5) 0.040(3) Uiso 1 1 d DU . .
F22 F 0.3048(4) 0.7462(3) 0.6819(3) 0.0625(16) Uiso 1 1 d DU . .
F23 F 0.3485(4) 0.8356(3) 0.7952(3) 0.0495(13) Uiso 1 1 d DU . .
F24 F 0.2126(4) 0.7441(3) 0.7668(3) 0.0590(15) Uiso 1 1 d DU . .
F25 F 0.1961(4) 0.8308(3) 0.7210(3) 0.0707(17) Uiso 1 1 d DU . .
B31 B 0.8485(8) 0.2507(6) 0.0205(6) 0.048(3) Uiso 1 1 d DU . .
F32X F 0.8132(10) 0.1822(5) -0.0364(6) 0.068(4) Uiso 0.70(3) 1 d PDU B 1
F33X F 0.9203(9) 0.2469(5) 0.0765(6) 0.064(3) Uiso 0.70(3) 1 d PDU B 1
F34X F 0.7597(7) 0.2743(6) 0.0430(7) 0.069(4) Uiso 0.70(3) 1 d PDU B 1
F35X F 0.8966(13) 0.3003(6) -0.0032(6) 0.087(4) Uiso 0.70(3) 1 d PDU B 1
F32Y F 0.846(3) 0.1812(15) -0.0415(16) 0.079(10) Uiso 0.30(3) 1 d PU B 2
F33Y F 0.9407(17) 0.2531(11) 0.0556(15) 0.054(7) Uiso 0.30(3) 1 d PU B 2
F34Y F 0.854(2) 0.3063(11) -0.0107(12) 0.059(7) Uiso 0.30(3) 1 d PU B 2
F35Y F 0.7709(15) 0.2643(11) 0.0691(15) 0.049(7) Uiso 0.30(3) 1 d PU B 2
B41 B 0.1696(7) 0.9549(5) 0.3105(5) 0.037(2) Uiso 1 1 d DU . .
F42 F 0.2149(4) 0.9036(3) 0.3326(3) 0.0564(14) Uiso 1 1 d DU C .
F43 F 0.2493(4) 1.0090(3) 0.3157(3) 0.0488(13) Uiso 1 1 d DU C .
F44X F 0.1133(10) 0.9221(6) 0.2399(6) 0.044(3) Uiso 0.73(5) 1 d PDU C 1
F45X F 0.1047(9) 0.9857(4) 0.3599(10) 0.049(3) Uiso 0.73(5) 1 d PDU C 1
F44Y F 0.133(3) 0.9096(18) 0.2290(17) 0.046(8) Uiso 0.27(5) 1 d PU C 2
F45Y F 0.085(2) 0.9875(10) 0.337(2) 0.031(9) Uiso 0.27(5) 1 d PU C 2
C11S C 0.2694(9) 0.7428(6) 0.3597(6) 0.065(3) Uiso 1 1 d . . .
H11A H 0.2478 0.7849 0.3496 0.098 Uiso 1 1 calc R . .
H11B H 0.3462 0.7467 0.3682 0.098 Uiso 1 1 calc R . .
H11C H 0.2449 0.7425 0.4035 0.098 Uiso 1 1 calc R . .
N12S N 0.2235(6) 0.6740(4) 0.2964(4) 0.048(2) Uiso 1 1 d . . .
O13S O 0.2660(6) 0.6518(4) 0.2431(4) 0.0635(19) Uiso 1 1 d . . .
O14S O 0.1447(6) 0.6399(4) 0.3008(4) 0.065(2) Uiso 1 1 d . . .
C21S C 0.3520(10) 0.9861(7) 0.7635(7) 0.076(3) Uiso 1 1 d . . .
H21A H 0.4101 0.9687 0.7389 0.114 Uiso 1 1 calc R . .
H21B H 0.3373 0.9577 0.7926 0.114 Uiso 1 1 calc R . .
H21C H 0.3711 1.0384 0.7959 0.114 Uiso 1 1 calc R . .
N22S N 0.2629(9) 0.9770(7) 0.7109(7) 0.092(3) Uiso 1 1 d . . .
O23S O 0.2493(6) 0.9368(5) 0.6467(5) 0.082(2) Uiso 1 1 d . . .
O24S O 0.1879(10) 1.0108(7) 0.7332(7) 0.136(4) Uiso 1 1 d . . .
C31S C 0.2715(9) 0.7894(6) 0.1795(6) 0.067(3) Uiso 1 1 d . . .
H31A H 0.2345 0.7451 0.1809 0.101 Uiso 1 1 calc R . .
H31B H 0.2275 0.8052 0.1454 0.101 Uiso 1 1 calc R . .
H31C H 0.2864 0.8289 0.2288 0.101 Uiso 1 1 calc R . .
N32S N 0.3678(7) 0.7734(5) 0.1555(5) 0.058(2) Uiso 1 1 d . . .
O33S O 0.3779(6) 0.7095(5) 0.1214(5) 0.084(2) Uiso 1 1 d . . .
O34S O 0.4391(7) 0.8251(5) 0.1712(5) 0.085(2) Uiso 1 1 d . . .
C41S C 0.5741(9) 0.6225(7) 0.0444(7) 0.075(3) Uiso 1 1 d . . .
H41A H 0.5437 0.5931 0.0683 0.113 Uiso 1 1 calc R . .
H41B H 0.5746 0.5908 -0.0067 0.113 Uiso 1 1 calc R . .
H41C H 0.5318 0.6617 0.0454 0.113 Uiso 1 1 calc R . .
N42S N 0.6831(10) 0.6557(8) 0.0840(7) 0.102(4) Uiso 1 1 d . . .
O43S O 0.7346(8) 0.6298(6) 0.1214(6) 0.109(3) Uiso 1 1 d . . .
O44S O 0.7117(11) 0.7251(9) 0.1124(8) 0.158(5) Uiso 1 1 d . . .
C51S C 0.9673(10) 0.7433(7) 0.1180(7) 0.074(3) Uiso 1 1 d . . .
H51A H 0.9551 0.7454 0.0693 0.112 Uiso 1 1 calc R . .
H51B H 1.0285 0.7791 0.1495 0.112 Uiso 1 1 calc R . .
H51C H 0.9054 0.7550 0.1400 0.112 Uiso 1 1 calc R . .
N52S N 0.9864(7) 0.6695(5) 0.1106(5) 0.063(2) Uiso 1 1 d . . .
O53S O 1.0384(7) 0.6641(5) 0.1636(5) 0.092(3) Uiso 1 1 d . . .
O54S O 0.9507(8) 0.6164(6) 0.0560(6) 0.102(3) Uiso 1 1 d . . .
C61S C 0.4690(10) 0.9713(7) 0.3772(7) 0.076(3) Uiso 1 1 d . . .
H61A H 0.4500 0.9857 0.3357 0.114 Uiso 1 1 calc R . .
H61B H 0.5135 1.0127 0.4185 0.114 Uiso 1 1 calc R . .
H61C H 0.4051 0.9578 0.3923 0.114 Uiso 1 1 calc R . .
N62S N 0.5250(8) 0.9097(6) 0.3557(5) 0.074(3) Uiso 1 1 d . . .
O63S O 0.6008(8) 0.9138(5) 0.3251(5) 0.099(3) Uiso 1 1 d . . .
O64S O 0.4929(8) 0.8561(6) 0.3655(6) 0.113(3) Uiso 1 1 d . . .
C71S C 0.2042(12) 0.9044(9) 0.9215(9) 0.107(5) Uiso 1 1 d . . .
H71A H 0.1600 0.9424 0.9407 0.161 Uiso 1 1 calc R . .
H71B H 0.2011 0.8702 0.9463 0.161 Uiso 1 1 calc R . .
H71C H 0.1787 0.8772 0.8685 0.161 Uiso 1 1 calc R . .
N72S N 0.3062(10) 0.9369(7) 0.9342(7) 0.098(4) Uiso 1 1 d . . .
O73S O 0.3770(8) 0.9010(6) 0.9518(6) 0.110(3) Uiso 1 1 d . . .
O74S O 0.3243(6) 0.9942(5) 0.9302(4) 0.080(2) Uiso 1 1 d . . .
C81S C 0.1906(9) 0.5607(6) 0.0530(6) 0.067(3) Uiso 1 1 d . . .
H81A H 0.1390 0.5161 0.0271 0.100 Uiso 1 1 calc R . .
H81B H 0.1785 0.5957 0.0297 0.100 Uiso 1 1 calc R . .
H81C H 0.1834 0.5833 0.1045 0.100 Uiso 1 1 calc R . .
N82S N 0.2949(7) 0.5418(5) 0.0498(5) 0.063(2) Uiso 1 1 d . . .
O83S O 0.3307(8) 0.5383(6) -0.0044(6) 0.111(3) Uiso 1 1 d . . .
O84S O 0.3435(7) 0.5284(5) 0.0980(5) 0.083(2) 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'
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'
O O 0.0106 0.0060 '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
N11B Ni1 N11A 94.3(2) . .
N11B Ni1 N22A 90.0(2) . .
N11A Ni1 N22A 78.9(3) . .
N11B Ni1 N11C 92.1(3) . .
N11A Ni1 N11C 96.5(3) . .
N22A Ni1 N11C 175.1(3) . .
N11B Ni1 N22B 77.7(2) . .
N11A Ni1 N22B 171.9(3) . .
N22A Ni1 N22B 100.0(2) . .
N11C Ni1 N22B 84.8(2) . .
N11B Ni1 N22C 168.7(3) . .
N11A Ni1 N22C 90.3(2) . .
N22A Ni1 N22C 101.1(3) . .
N11C Ni1 N22C 77.1(3) . .
N22B Ni1 N22C 97.8(2) . .
N31B Ni2 N42B 78.7(3) . .
N31B Ni2 N31C 94.2(3) . .
N42B Ni2 N31C 172.9(3) . .
N31B Ni2 N31A 176.7(3) . .
N42B Ni2 N31A 98.2(3) . .
N31C Ni2 N31A 88.8(3) . .
N31B Ni2 N42A 99.8(3) . .
N42B Ni2 N42A 89.1(3) . .
N31C Ni2 N42A 92.5(3) . .
N31A Ni2 N42A 78.9(3) . .
N31B Ni2 N42C 90.0(2) . .
N42B Ni2 N42C 101.0(3) . .
N31C Ni2 N42C 78.4(3) . .
N31A Ni2 N42C 91.7(3) . .
N42A Ni2 N42C 167.2(3) . .
C12A N11A C16A 119.0(7) . .
C12A N11A Ni1 125.2(5) . .
C16A N11A Ni1 115.7(5) . .
N11A C12A C13A 122.2(8) . .
N11A C12A H12A 118.9 . .
C13A C12A H12A 118.9 . .
C14A C13A C12A 117.5(9) . .
C14A C13A H13A 121.2 . .
C12A C13A H13A 121.2 . .
C15A C14A C13A 119.2(8) . .
C15A C14A H14A 120.4 . .
C13A C14A H14A 120.4 . .
C16A C15A C14A 120.1(8) . .
C16A C15A H15A 120.0 . .
C14A C15A H15A 120.0 . .
N11A C16A C15A 121.9(8) . .
N11A C16A C23A 114.3(6) . .
C15A C16A C23A 123.8(7) . .
C25A N21A N22A 110.9(6) . .
C25A N21A C26A 126.4(7) . .
N22A N21A C26A 122.2(6) . .
C23A N22A N21A 105.1(6) . .
C23A N22A Ni1 113.7(5) . .
N21A N22A Ni1 141.1(5) . .
N22A C23A C24A 110.0(7) . .
N22A C23A C16A 117.3(7) . .
C24A C23A C16A 132.7(7) . .
C25A C24A C23A 105.1(7) . .
C25A C24A H24A 127.4 . .
C23A C24A H24A 127.4 . .
C24A C25A N21A 108.9(8) . .
C24A C25A H25A 125.6 . .
N21A C25A H25A 125.6 . .
N21A C26A C51A 110.1(6) . .
N21A C26A H26A 109.6 . .
C51A C26A H26A 109.6 . .
N21A C26A H26B 109.6 . .
C51A C26A H26B 109.6 . .
H26A C26A H26B 108.1 . .
C32A N31A C36A 119.4(7) . .
C32A N31A Ni2 125.8(6) . .
C36A N31A Ni2 114.7(5) . .
N31A C32A C33A 122.8(8) . .
N31A C32A H32A 118.6 . .
C33A C32A H32A 118.6 . .
C34A C33A C32A 117.8(9) . .
C34A C33A H33A 121.1 . .
C32A C33A H33A 121.1 . .
C35A C34A C33A 118.6(9) . .
C35A C34A H34A 120.7 . .
C33A C34A H34A 120.7 . .
C34A C35A C36A 120.5(9) . .
C34A C35A H35A 119.8 . .
C36A C35A H35A 119.8 . .
N31A C36A C35A 120.9(8) . .
N31A C36A C43A 115.9(7) . .
C35A C36A C43A 123.0(8) . .
C45A N41A N42A 111.5(7) . .
C45A N41A C46A 126.8(7) . .
N42A N41A C46A 121.6(7) . .
N41A N42A C43A 104.9(7) . .
N41A N42A Ni2 142.7(5) . .
C43A N42A Ni2 112.4(5) . .
N42A C43A C44A 110.6(8) . .
N42A C43A C36A 117.7(7) . .
C44A C43A C36A 131.6(8) . .
C45A C44A C43A 103.9(8) . .
C45A C44A H44A 128.1 . .
C43A C44A H44A 128.1 . .
N41A C45A C44A 109.0(8) . .
N41A C45A H45A 125.5 . .
C44A C45A H45A 125.5 . .
N41A C46A C54A 113.3(7) . .
N41A C46A H46A 108.9 . .
C54A C46A H46A 108.9 . .
N41A C46A H46B 108.9 . .
C54A C46A H46B 108.9 . .
H46A C46A H46B 107.7 . .
C52A C51A O55A 110.7(7) . .
C52A C51A C26A 134.0(8) . .
O55A C51A C26A 115.3(7) . .
C51A C52A C53A 105.8(8) . .
C51A C52A H52A 127.1 . .
C53A C52A H52A 127.1 . .
C54A C53A C52A 107.6(7) . .
C54A C53A H53A 126.2 . .
C52A C53A H53A 126.2 . .
C53A C54A O55A 110.4(7) . .
C53A C54A C46A 132.7(8) . .
O55A C54A C46A 116.9(7) . .
C51A O55A C54A 105.6(6) . .
C12B N11B C16B 117.6(7) . .
C12B N11B Ni1 126.2(6) . .
C16B N11B Ni1 116.1(5) . .
N11B C12B C13B 122.4(8) . .
N11B C12B H12B 118.8 . .
C13B C12B H12B 118.8 . .
C14B C13B C12B 119.4(8) . .
C14B C13B H13B 120.3 . .
C12B C13B H13B 120.3 . .
C13B C14B C15B 118.9(8) . .
C13B C14B H14B 120.6 . .
C15B C14B H14B 120.6 . .
C14B C15B C16B 119.4(8) . .
C14B C15B H15B 120.3 . .
C16B C15B H15B 120.3 . .
N11B C16B C15B 122.3(7) . .
N11B C16B C23B 113.5(7) . .
C15B C16B C23B 124.1(8) . .
C25B N21B N22B 110.7(7) . .
C25B N21B C26B 127.9(7) . .
N22B N21B C26B 121.2(6) . .
C23B N22B N21B 105.3(6) . .
C23B N22B Ni1 112.1(5) . .
N21B N22B Ni1 137.8(5) . .
N22B C23B C24B 110.8(7) . .
N22B C23B C16B 117.0(7) . .
C24B C23B C16B 132.2(8) . .
C25B C24B C23B 106.3(8) . .
C25B C24B H24B 126.8 . .
C23B C24B H24B 126.8 . .
N21B C25B C24B 106.8(8) . .
N21B C25B H25B 126.6 . .
C24B C25B H25B 126.6 . .
N21B C26B C51B 111.6(7) . .
N21B C26B H26C 109.3 . .
C51B C26B H26C 109.3 . .
N21B C26B H26D 109.3 . .
C51B C26B H26D 109.3 . .
H26C C26B H26D 108.0 . .
C32B N31B C36B 118.6(7) . .
C32B N31B Ni2 126.4(5) . .
C36B N31B Ni2 114.9(5) . .
N31B C32B C33B 122.7(8) . .
N31B C32B H32B 118.7 . .
C33B C32B H32B 118.7 . .
C34B C33B C32B 117.8(9) . .
C34B C33B H33B 121.1 . .
C32B C33B H33B 121.1 . .
C35B C34B C33B 119.8(8) . .
C35B C34B H34B 120.1 . .
C33B C34B H34B 120.1 . .
C34B C35B C36B 119.5(8) . .
C34B C35B H35B 120.3 . .
C36B C35B H35B 120.3 . .
N31B C36B C35B 121.5(8) . .
N31B C36B C43B 115.0(7) . .
C35B C36B C43B 123.4(8) . .
N42B N41B C45B 110.5(6) . .
N42B N41B C46B 121.7(6) . .
C45B N41B C46B 127.6(7) . .
C43B N42B N41B 106.0(6) . .
C43B N42B Ni2 113.7(5) . .
N41B N42B Ni2 140.2(5) . .
N42B C43B C44B 110.6(7) . .
N42B C43B C36B 117.6(7) . .
C44B C43B C36B 131.8(7) . .
C45B C44B C43B 104.3(7) . .
C45B C44B H44B 127.8 . .
C43B C44B H44B 127.8 . .
N41B C45B C44B 108.5(7) . .
N41B C45B H45B 125.8 . .
C44B C45B H45B 125.8 . .
N41B C46B C54B 112.5(6) . .
N41B C46B H46C 109.1 . .
C54B C46B H46C 109.1 . .
N41B C46B H46D 109.1 . .
C54B C46B H46D 109.1 . .
H46C C46B H46D 107.8 . .
C52B C51B O55B 110.8(7) . .
C52B C51B C26B 133.1(9) . .
O55B C51B C26B 115.9(7) . .
C51B C52B C53B 107.5(8) . .
C51B C52B H52B 126.2 . .
C53B C52B H52B 126.2 . .
C54B C53B C52B 105.5(7) . .
C54B C53B H53B 127.2 . .
C52B C53B H53B 127.2 . .
O55B C54B C53B 109.9(7) . .
O55B C54B C46B 116.8(7) . .
C53B C54B C46B 132.7(8) . .
C54B O55B C51B 106.3(6) . .
C16C N11C C12C 117.6(7) . .
C16C N11C Ni1 114.9(5) . .
C12C N11C Ni1 127.0(6) . .
N11C C12C C13C 124.3(8) . .
N11C C12C H12C 117.8 . .
C13C C12C H12C 117.8 . .
C12C C13C C14C 117.6(8) . .
C12C C13C H13C 121.2 . .
C14C C13C H13C 121.2 . .
C15C C14C C13C 120.2(8) . .
C15C C14C H14C 119.9 . .
C13C C14C H14C 119.9 . .
C14C C15C C16C 118.1(8) . .
C14C C15C H15C 121.0 . .
C16C C15C H15C 121.0 . .
N11C C16C C15C 122.0(7) . .
N11C C16C C23C 114.6(7) . .
C15C C16C C23C 123.4(8) . .
C25C N21C N22C 110.9(7) . .
C25C N21C C26C 125.8(7) . .
N22C N21C C26C 122.6(7) . .
C23C N22C N21C 105.7(6) . .
C23C N22C Ni1 113.6(5) . .
N21C N22C Ni1 140.3(5) . .
N22C C23C C24C 110.7(8) . .
N22C C23C C16C 117.9(7) . .
C24C C23C C16C 131.4(8) . .
C25C C24C C23C 104.8(8) . .
C25C C24C H24C 127.6 . .
C23C C24C H24C 127.6 . .
N21C C25C C24C 107.9(8) . .
N21C C25C H25C 126.1 . .
C24C C25C H25C 126.1 . .
N21C C26C C51C 111.3(7) . .
N21C C26C H26E 109.4 . .
C51C C26C H26E 109.4 . .
N21C C26C H26F 109.4 . .
C51C C26C H26F 109.4 . .
H26E C26C H26F 108.0 . .
C36C N31C C32C 118.6(7) . .
C36C N31C Ni2 114.2(5) . .
C32C N31C Ni2 127.2(6) . .
N31C C32C C33C 123.3(9) . .
N31C C32C H32C 118.4 . .
C33C C32C H32C 118.4 . .
C32C C33C C34C 118.9(9) . .
C32C C33C H33C 120.5 . .
C34C C33C H33C 120.5 . .
C33C C34C C35C 119.8(9) . .
C33C C34C H34C 120.1 . .
C35C C34C H34C 120.1 . .
C34C C35C C36C 118.2(9) . .
C34C C35C H35C 120.9 . .
C36C C35C H35C 120.9 . .
N31C C36C C35C 121.2(8) . .
N31C C36C C43C 117.2(7) . .
C35C C36C C43C 121.6(8) . .
C45C N41C N42C 110.5(7) . .
C45C N41C C46C 125.1(7) . .
N42C N41C C46C 124.2(7) . .
C43C N42C N41C 105.5(6) . .
C43C N42C Ni2 112.4(5) . .
N41C N42C Ni2 140.7(5) . .
N42C C43C C44C 111.5(7) . .
N42C C43C C36C 117.2(8) . .
C44C C43C C36C 131.3(8) . .
C45C C44C C43C 104.3(8) . .
C45C C44C H44C 127.8 . .
C43C C44C H44C 127.8 . .
N41C C45C C44C 108.2(8) . .
N41C C45C H45C 125.9 . .
C44C C45C H45C 125.9 . .
N41C C46C C54C 111.9(7) . 2_666
N41C C46C H46E 109.2 . .
C54C C46C H46E 109.2 2_666 .
N41C C46C H46F 109.2 . .
C54C C46C H46F 109.2 2_666 .
H46E C46C H46F 107.9 . .
C52C C51C O55C 108.5(7) . .
C52C C51C C26C 136.0(8) . .
O55C C51C C26C 115.5(7) . .
C51C C52C C53C 107.7(7) . .
C51C C52C H52C 126.1 . .
C53C C52C H52C 126.1 . .
C54C C53C C52C 106.5(8) . .
C54C C53C H53C 126.7 . .
C52C C53C H53C 126.7 . .
C53C C54C O55C 109.7(7) . .
C53C C54C C46C 133.6(8) . 2_666
O55C C54C C46C 116.7(7) . 2_666
C54C O55C C51C 107.5(6) . .
F14X B11 F15X 114.0(7) . .
F14X B11 F12 107.8(7) . .
F15X B11 F12 110.3(7) . .
F14X B11 F13 112.2(7) . .
F15X B11 F13 106.6(7) . .
F12 B11 F13 105.6(6) . .
F14X B11 F15Y 27.5(11) . .
F15X B11 F15Y 105.2(11) . .
F12 B11 F15Y 133.4(14) . .
F13 B11 F15Y 91.8(13) . .
F14X B11 F16Y 111.1(11) . .
F15X B11 F16Y 14.5(11) . .
F12 B11 F16Y 99.0(12) . .
F13 B11 F16Y 119.5(13) . .
F15Y B11 F16Y 109.5(13) . .
F25 B21 F24 109.2(7) . .
F25 B21 F22 110.4(7) . .
F24 B21 F22 108.5(7) . .
F25 B21 F23 109.9(7) . .
F24 B21 F23 110.8(7) . .
F22 B21 F23 107.9(7) . .
F33Y B31 F34X 132.5(14) . .
F33Y B31 F33X 24.6(12) . .
F34X B31 F33X 112.0(9) . .
F33Y B31 F32X 111.6(13) . .
F34X B31 F32X 104.0(9) . .
F33X B31 F32X 112.4(9) . .
F33Y B31 F35X 85.4(13) . .
F34X B31 F35X 109.4(9) . .
F33X B31 F35X 106.8(9) . .
F32X B31 F35X 112.1(9) . .
F33Y B31 F32Y 97.4(19) . .
F34X B31 F32Y 121.8(17) . .
F33X B31 F32Y 104.3(15) . .
F32X B31 F32Y 17.9(14) . .
F35X B31 F32Y 101.1(15) . .
F33Y B31 F34Y 107.8(16) . .
F34X B31 F34Y 88.6(12) . .
F33X B31 F34Y 126.7(13) . .
F32X B31 F34Y 108.6(12) . .
F35X B31 F34Y 23.5(10) . .
F32Y B31 F34Y 104.5(15) . .
F33Y B31 F35Y 111.5(15) . .
F34X B31 F35Y 25.1(9) . .
F33X B31 F35Y 88.6(11) . .
F32X B31 F35Y 106.9(11) . .
F35X B31 F35Y 127.5(12) . .
F32Y B31 F35Y 123.8(18) . .
F34Y B31 F35Y 110.5(14) . .
F44X B41 F42 111.0(8) . .
F44X B41 F45Y 92.5(14) . .
F42 B41 F45Y 123.6(17) . .
F44X B41 F45X 111.1(8) . .
F42 B41 F45X 105.8(9) . .
F45Y B41 F45X 21.1(13) . .
F44X B41 F43 110.1(8) . .
F42 B41 F43 108.6(7) . .
F45Y B41 F43 109.8(10) . .
F45X B41 F43 110.0(7) . .
F44X B41 F44Y 15.0(13) . .
F42 B41 F44Y 100.6(14) . .
F45Y B41 F44Y 107.4(15) . .
F45X B41 F44Y 125.5(14) . .
F43 B41 F44Y 105.0(12) . .
N12S C11S H11A 109.5 . .
N12S C11S H11B 109.5 . .
H11A C11S H11B 109.5 . .
N12S C11S H11C 109.5 . .
H11A C11S H11C 109.5 . .
H11B C11S H11C 109.5 . .
O14S N12S O13S 122.6(8) . .
O14S N12S C11S 117.1(8) . .
O13S N12S C11S 120.2(8) . .
N22S C21S H21A 109.5 . .
N22S C21S H21B 109.5 . .
H21A C21S H21B 109.5 . .
N22S C21S H21C 109.5 . .
H21A C21S H21C 109.5 . .
H21B C21S H21C 109.5 . .
O23S N22S O24S 117.5(13) . .
O23S N22S C21S 125.3(12) . .
O24S N22S C21S 117.1(12) . .
N32S C31S H31A 109.5 . .
N32S C31S H31B 109.5 . .
H31A C31S H31B 109.5 . .
N32S C31S H31C 109.5 . .
H31A C31S H31C 109.5 . .
H31B C31S H31C 109.5 . .
O33S N32S O34S 122.2(9) . .
O33S N32S C31S 119.2(9) . .
O34S N32S C31S 118.6(9) . .
N42S C41S H41A 109.5 . .
N42S C41S H41B 109.5 . .
H41A C41S H41B 109.5 . .
N42S C41S H41C 109.5 . .
H41A C41S H41C 109.5 . .
H41B C41S H41C 109.5 . .
O43S N42S O44S 107.5(13) . .
O43S N42S C41S 122.1(13) . .
O44S N42S C41S 122.0(13) . .
N52S C51S H51A 109.5 . .
N52S C51S H51B 109.5 . .
H51A C51S H51B 109.5 . .
N52S C51S H51C 109.5 . .
H51A C51S H51C 109.5 . .
H51B C51S H51C 109.5 . .
O54S N52S O53S 121.2(10) . .
O54S N52S C51S 122.0(11) . .
O53S N52S C51S 116.8(10) . .
N62S C61S H61A 109.5 . .
N62S C61S H61B 109.5 . .
H61A C61S H61B 109.5 . .
N62S C61S H61C 109.5 . .
H61A C61S H61C 109.5 . .
H61B C61S H61C 109.5 . .
O64S N62S O63S 124.7(11) . .
O64S N62S C61S 117.4(11) . .
O63S N62S C61S 117.9(11) . .
N72S C71S H71A 109.5 . .
N72S C71S H71B 109.5 . .
H71A C71S H71B 109.5 . .
N72S C71S H71C 109.5 . .
H71A C71S H71C 109.5 . .
H71B C71S H71C 109.5 . .
O74S N72S O73S 124.4(13) . .
O74S N72S C71S 120.4(13) . .
O73S N72S C71S 115.2(14) . .
N82S C81S H81A 109.5 . .
N82S C81S H81B 109.5 . .
H81A C81S H81B 109.5 . .
N82S C81S H81C 109.5 . .
H81A C81S H81C 109.5 . .
H81B C81S H81C 109.5 . .
O84S N82S O83S 121.7(10) . .
O84S N82S C81S 120.4(10) . .
O83S N82S C81S 117.8(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N11B 2.069(7) .
Ni1 N11A 2.074(6) .
Ni1 N22A 2.087(7) .
Ni1 N11C 2.107(6) .
Ni1 N22B 2.113(6) .
Ni1 N22C 2.117(6) .
Ni2 N31B 2.086(7) .
Ni2 N42B 2.091(6) .
Ni2 N31C 2.098(7) .
Ni2 N31A 2.098(6) .
Ni2 N42A 2.127(7) .
Ni2 N42C 2.135(7) .
N11A C12A 1.329(10) .
N11A C16A 1.351(10) .
C12A C13A 1.417(12) .
C12A H12A 0.9500 .
C13A C14A 1.395(13) .
C13A H13A 0.9500 .
C14A C15A 1.372(12) .
C14A H14A 0.9500 .
C15A C16A 1.371(11) .
C15A H15A 0.9500 .
C16A C23A 1.467(11) .
N21A C25A 1.349(10) .
N21A N22A 1.353(9) .
N21A C26A 1.466(10) .
N22A C23A 1.348(10) .
C23A C24A 1.416(11) .
C24A C25A 1.337(12) .
C24A H24A 0.9500 .
C25A H25A 0.9500 .
C26A C51A 1.496(11) .
C26A H26A 0.9900 .
C26A H26B 0.9900 .
N31A C32A 1.310(10) .
N31A C36A 1.345(10) .
C32A C33A 1.397(12) .
C32A H32A 0.9500 .
C33A C34A 1.395(13) .
C33A H33A 0.9500 .
C34A C35A 1.359(13) .
C34A H34A 0.9500 .
C35A C36A 1.378(12) .
C35A H35A 0.9500 .
C36A C43A 1.466(12) .
N41A C45A 1.323(11) .
N41A N42A 1.344(9) .
N41A C46A 1.477(11) .
N42A C43A 1.357(10) .
C43A C44A 1.397(12) .
C44A C45A 1.372(12) .
C44A H44A 0.9500 .
C45A H45A 0.9500 .
C46A C54A 1.489(12) .
C46A H46A 0.9900 .
C46A H46B 0.9900 .
C51A C52A 1.342(11) .
C51A O55A 1.372(9) .
C52A C53A 1.427(12) .
C52A H52A 0.9500 .
C53A C54A 1.321(11) .
C53A H53A 0.9500 .
C54A O55A 1.378(9) .
N11B C12B 1.336(10) .
N11B C16B 1.351(10) .
C12B C13B 1.397(12) .
C12B H12B 0.9500 .
C13B C14B 1.367(13) .
C13B H13B 0.9500 .
C14B C15B 1.369(12) .
C14B H14B 0.9500 .
C15B C16B 1.391(11) .
C15B H15B 0.9500 .
C16B C23B 1.468(11) .
N21B C25B 1.356(11) .
N21B N22B 1.370(9) .
N21B C26B 1.462(10) .
N22B C23B 1.340(10) .
C23B C24B 1.380(11) .
C24B C25B 1.374(12) .
C24B H24B 0.9500 .
C25B H25B 0.9500 .
C26B C51B 1.496(12) .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
N31B C32B 1.335(10) .
N31B C36B 1.354(10) .
C32B C33B 1.395(12) .
C32B H32B 0.9500 .
C33B C34B 1.386(13) .
C33B H33B 0.9500 .
C34B C35B 1.368(12) .
C34B H34B 0.9500 .
C35B C36B 1.384(11) .
C35B H35B 0.9500 .
C36B C43B 1.453(12) .
N41B N42B 1.353(9) .
N41B C45B 1.353(10) .
N41B C46B 1.461(10) .
N42B C43B 1.343(9) .
C43B C44B 1.409(11) .
C44B C45B 1.374(12) .
C44B H44B 0.9500 .
C45B H45B 0.9500 .
C46B C54B 1.462(12) .
C46B H46C 0.9900 .
C46B H46D 0.9900 .
C51B C52B 1.325(11) .
C51B O55B 1.372(10) .
C52B C53B 1.427(12) .
C52B H52B 0.9500 .
C53B C54B 1.371(11) .
C53B H53B 0.9500 .
C54B O55B 1.371(9) .
N11C C16C 1.340(10) .
N11C C12C 1.352(10) .
C12C C13C 1.355(12) .
C12C H12C 0.9500 .
C13C C14C 1.384(13) .
C13C H13C 0.9500 .
C14C C15C 1.381(12) .
C14C H14C 0.9500 .
C15C C16C 1.400(12) .
C15C H15C 0.9500 .
C16C C23C 1.454(12) .
N21C C25C 1.342(11) .
N21C N22C 1.349(9) .
N21C C26C 1.452(10) .
N22C C23C 1.324(10) .
C23C C24C 1.401(12) .
C24C C25C 1.359(13) .
C24C H24C 0.9500 .
C25C H25C 0.9500 .
C26C C51C 1.474(11) .
C26C H26E 0.9900 .
C26C H26F 0.9900 .
N31C C36C 1.335(11) .
N31C C32C 1.352(10) .
C32C C33C 1.355(12) .
C32C H32C 0.9500 .
C33C C34C 1.377(14) .
C33C H33C 0.9500 .
C34C C35C 1.378(13) .
C34C H34C 0.9500 .
C35C C36C 1.420(12) .
C35C H35C 0.9500 .
C36C C43C 1.446(11) .
N41C C45C 1.353(11) .
N41C N42C 1.354(9) .
N41C C46C 1.445(10) .
N42C C43C 1.344(10) .
C43C C44C 1.389(12) .
C44C C45C 1.381(12) .
C44C H44C 0.9500 .
C45C H45C 0.9500 .
C46C C54C 1.499(11) 2_666
C46C H46E 0.9900 .
C46C H46F 0.9900 .
C51C C52C 1.346(11) .
C51C O55C 1.371(9) .
C52C C53C 1.418(12) .
C52C H52C 0.9500 .
C53C C54C 1.341(11) .
C53C H53C 0.9500 .
C54C O55C 1.367(9) .
C54C C46C 1.499(11) 2_666
B11 F14X 1.357(10) .
B11 F15X 1.357(10) .
B11 F12 1.400(10) .
B11 F13 1.402(10) .
B11 F15Y 1.45(3) .
B11 F16Y 1.50(3) .
B21 F25 1.373(10) .
B21 F24 1.375(10) .
B21 F22 1.385(10) .
B21 F23 1.388(10) .
B31 F33Y 1.28(2) .
B31 F34X 1.357(12) .
B31 F33X 1.375(12) .
B31 F32X 1.389(12) .
B31 F35X 1.390(12) .
B31 F32Y 1.46(3) .
B31 F34Y 1.46(2) .
B31 F35Y 1.48(2) .
B41 F44X 1.371(11) .
B41 F42 1.385(10) .
B41 F45Y 1.39(2) .
B41 F45X 1.396(11) .
B41 F43 1.398(10) .
B41 F44Y 1.51(3) .
C11S N12S 1.471(13) .
C11S H11A 0.9800 .
C11S H11B 0.9800 .
C11S H11C 0.9800 .
N12S O14S 1.219(9) .
N12S O13S 1.227(9) .
C21S N22S 1.392(15) .
C21S H21A 0.9800 .
C21S H21B 0.9800 .
C21S H21C 0.9800 .
N22S O23S 1.206(12) .
N22S O24S 1.268(14) .
C31S N32S 1.427(13) .
C31S H31A 0.9800 .
C31S H31B 0.9800 .
C31S H31C 0.9800 .
N32S O33S 1.218(10) .
N32S O34S 1.239(10) .
C41S N42S 1.483(16) .
C41S H41A 0.9800 .
C41S H41B 0.9800 .
C41S H41C 0.9800 .
N42S O43S 1.210(13) .
N42S O44S 1.272(15) .
C51S N52S 1.457(14) .
C51S H51A 0.9800 .
C51S H51B 0.9800 .
C51S H51C 0.9800 .
N52S O54S 1.191(11) .
N52S O53S 1.213(11) .
C61S N62S 1.428(15) .
C61S H61A 0.9800 .
C61S H61B 0.9800 .
C61S H61C 0.9800 .
N62S O64S 1.206(12) .
N62S O63S 1.252(12) .
C71S N72S 1.375(17) .
C71S H71A 0.9800 .
C71S H71B 0.9800 .
C71S H71C 0.9800 .
N72S O74S 1.175(13) .
N72S O73S 1.291(14) .
C81S N82S 1.442(13) .
C81S H81A 0.9800 .
C81S H81B 0.9800 .
C81S H81C 0.9800 .
N82S O84S 1.197(11) .
N82S O83S 1.227(12) .
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_4
N11B Ni1 N11A C12A -88.0(7) . .
N22A Ni1 N11A C12A -177.2(7) . .
N11C Ni1 N11A C12A 4.5(7) . .
N22B Ni1 N11A C12A -94(2) . .
N22C Ni1 N11A C12A 81.6(7) . .
N11B Ni1 N11A C16A 90.2(5) . .
N22A Ni1 N11A C16A 1.1(5) . .
N11C Ni1 N11A C16A -177.2(5) . .
N22B Ni1 N11A C16A 84.1(19) . .
N22C Ni1 N11A C16A -100.1(5) . .
C16A N11A C12A C13A -0.1(12) . .
Ni1 N11A C12A C13A 178.1(6) . .
N11A C12A C13A C14A -1.2(12) . .
C12A C13A C14A C15A 2.8(12) . .
C13A C14A C15A C16A -3.1(13) . .
C12A N11A C16A C15A -0.1(11) . .
Ni1 N11A C16A C15A -178.5(6) . .
C12A N11A C16A C23A 179.0(7) . .
Ni1 N11A C16A C23A 0.7(8) . .
C14A C15A C16A N11A 1.7(12) . .
C14A C15A C16A C23A -177.3(8) . .
C25A N21A N22A C23A -0.7(8) . .
C26A N21A N22A C23A 172.3(6) . .
C25A N21A N22A Ni1 175.8(6) . .
C26A N21A N22A Ni1 -11.2(12) . .
N11B Ni1 N22A C23A -97.2(5) . .
N11A Ni1 N22A C23A -2.8(5) . .
N11C Ni1 N22A C23A 17(3) . .
N22B Ni1 N22A C23A -174.6(5) . .
N22C Ni1 N22A C23A 85.3(5) . .
N11B Ni1 N22A N21A 86.6(8) . .
N11A Ni1 N22A N21A -179.1(8) . .
N11C Ni1 N22A N21A -159(3) . .
N22B Ni1 N22A N21A 9.1(8) . .
N22C Ni1 N22A N21A -91.0(8) . .
N21A N22A C23A C24A 1.1(8) . .
Ni1 N22A C23A C24A -176.5(5) . .
N21A N22A C23A C16A -178.3(6) . .
Ni1 N22A C23A C16A 4.1(8) . .
N11A C16A C23A N22A -3.2(9) . .
C15A C16A C23A N22A 175.9(7) . .
N11A C16A C23A C24A 177.5(8) . .
C15A C16A C23A C24A -3.3(13) . .
N22A C23A C24A C25A -1.1(9) . .
C16A C23A C24A C25A 178.2(8) . .
C23A C24A C25A N21A 0.6(9) . .
N22A N21A C25A C24A 0.0(9) . .
C26A N21A C25A C24A -172.6(7) . .
C25A N21A C26A C51A 88.3(9) . .
N22A N21A C26A C51A -83.6(8) . .
N31B Ni2 N31A C32A 110(4) . .
N42B Ni2 N31A C32A 88.9(7) . .
N31C Ni2 N31A C32A -90.8(7) . .
N42A Ni2 N31A C32A 176.3(7) . .
N42C Ni2 N31A C32A -12.5(7) . .
N31B Ni2 N31A C36A -71(5) . .
N42B Ni2 N31A C36A -92.3(5) . .
N31C Ni2 N31A C36A 88.0(6) . .
N42A Ni2 N31A C36A -4.8(5) . .
N42C Ni2 N31A C36A 166.3(5) . .
C36A N31A C32A C33A 0.1(12) . .
Ni2 N31A C32A C33A 178.9(6) . .
N31A C32A C33A C34A -0.2(13) . .
C32A C33A C34A C35A 0.2(13) . .
C33A C34A C35A C36A -0.1(14) . .
C32A N31A C36A C35A 0.1(12) . .
Ni2 N31A C36A C35A -178.9(6) . .
C32A N31A C36A C43A -175.1(7) . .
Ni2 N31A C36A C43A 6.0(9) . .
C34A C35A C36A N31A -0.1(13) . .
C34A C35A C36A C43A 174.7(8) . .
C45A N41A N42A C43A -0.1(9) . .
C46A N41A N42A C43A -177.4(7) . .
C45A N41A N42A Ni2 179.8(7) . .
C46A N41A N42A Ni2 2.4(13) . .
N31B Ni2 N42A N41A -0.1(9) . .
N42B Ni2 N42A N41A -78.5(9) . .
N31C Ni2 N42A N41A 94.6(9) . .
N31A Ni2 N42A N41A -177.1(9) . .
N42C Ni2 N42A N41A 139.0(11) . .
N31B Ni2 N42A C43A 179.7(5) . .
N42B Ni2 N42A C43A 101.3(6) . .
N31C Ni2 N42A C43A -85.6(6) . .
N31A Ni2 N42A C43A 2.7(5) . .
N42C Ni2 N42A C43A -41.2(15) . .
N41A N42A C43A C44A -0.5(9) . .
Ni2 N42A C43A C44A 179.6(6) . .
N41A N42A C43A C36A 179.4(7) . .
Ni2 N42A C43A C36A -0.5(9) . .
N31A C36A C43A N42A -3.7(11) . .
C35A C36A C43A N42A -178.7(8) . .
N31A C36A C43A C44A 176.1(8) . .
C35A C36A C43A C44A 1.1(14) . .
N42A C43A C44A C45A 0.8(10) . .
C36A C43A C44A C45A -179.1(9) . .
N42A N41A C45A C44A 0.6(10) . .
C46A N41A C45A C44A 177.8(8) . .
C43A C44A C45A N41A -0.8(10) . .
C45A N41A C46A C54A -64.7(11) . .
N42A N41A C46A C54A 112.3(8) . .
N21A C26A C51A C52A 7.8(13) . .
N21A C26A C51A O55A -172.8(6) . .
O55A C51A C52A C53A -1.7(9) . .
C26A C51A C52A C53A 177.7(8) . .
C51A C52A C53A C54A 1.3(10) . .
C52A C53A C54A O55A -0.5(10) . .
C52A C53A C54A C46A 176.3(9) . .
N41A C46A C54A C53A 125.8(10) . .
N41A C46A C54A O55A -57.6(10) . .
C52A C51A O55A C54A 1.4(9) . .
C26A C51A O55A C54A -178.1(7) . .
C53A C54A O55A C51A -0.5(9) . .
C46A C54A O55A C51A -177.8(7) . .
N11A Ni1 N11B C12B -8.2(7) . .
N22A Ni1 N11B C12B 70.6(7) . .
N11C Ni1 N11B C12B -104.9(7) . .
N22B Ni1 N11B C12B 170.9(7) . .
N22C Ni1 N11B C12B -121.7(12) . .
N11A Ni1 N11B C16B 168.6(6) . .
N22A Ni1 N11B C16B -112.6(6) . .
N11C Ni1 N11B C16B 71.9(6) . .
N22B Ni1 N11B C16B -12.3(6) . .
N22C Ni1 N11B C16B 55.1(15) . .
C16B N11B C12B C13B -0.3(12) . .
Ni1 N11B C12B C13B 176.4(7) . .
N11B C12B C13B C14B -0.6(14) . .
C12B C13B C14B C15B 0.9(14) . .
C13B C14B C15B C16B -0.4(14) . .
C12B N11B C16B C15B 0.9(12) . .
Ni1 N11B C16B C15B -176.2(6) . .
C12B N11B C16B C23B -177.0(7) . .
Ni1 N11B C16B C23B 5.9(9) . .
C14B C15B C16B N11B -0.5(13) . .
C14B C15B C16B C23B 177.1(8) . .
C25B N21B N22B C23B -0.9(9) . .
C26B N21B N22B C23B -176.1(7) . .
C25B N21B N22B Ni1 -152.9(7) . .
C26B N21B N22B Ni1 31.8(11) . .
N11B Ni1 N22B C23B 16.9(5) . .
N11A Ni1 N22B C23B 23(2) . .
N22A Ni1 N22B C23B 104.6(6) . .
N11C Ni1 N22B C23B -76.4(6) . .
N22C Ni1 N22B C23B -152.6(5) . .
N11B Ni1 N22B N21B 167.7(8) . .
N11A Ni1 N22B N21B 173.9(16) . .
N22A Ni1 N22B N21B -104.5(7) . .
N11C Ni1 N22B N21B 74.4(7) . .
N22C Ni1 N22B N21B -1.7(8) . .
N21B N22B C23B C24B -0.2(9) . .
Ni1 N22B C23B C24B 159.9(6) . .
N21B N22B C23B C16B -179.6(7) . .
Ni1 N22B C23B C16B -19.4(9) . .
N11B C16B C23B N22B 9.5(11) . .
C15B C16B C23B N22B -168.4(8) . .
N11B C16B C23B C24B -169.7(9) . .
C15B C16B C23B C24B 12.4(15) . .
N22B C23B C24B C25B 1.2(10) . .
C16B C23B C24B C25B -179.6(9) . .
N22B N21B C25B C24B 1.6(10) . .
C26B N21B C25B C24B 176.4(8) . .
C23B C24B C25B N21B -1.6(10) . .
C25B N21B C26B C51B -36.8(12) . .
N22B N21B C26B C51B 137.6(7) . .
N42B Ni2 N31B C32B 176.5(7) . .
N31C Ni2 N31B C32B -3.9(7) . .
N31A Ni2 N31B C32B 155(4) . .
N42A Ni2 N31B C32B 89.4(7) . .
N42C Ni2 N31B C32B -82.2(7) . .
N42B Ni2 N31B C36B -0.5(5) . .
N31C Ni2 N31B C36B 179.1(6) . .
N31A Ni2 N31B C36B -22(5) . .
N42A Ni2 N31B C36B -87.6(6) . .
N42C Ni2 N31B C36B 100.8(6) . .
C36B N31B C32B C33B 2.0(12) . .
Ni2 N31B C32B C33B -174.9(6) . .
N31B C32B C33B C34B -0.1(13) . .
C32B C33B C34B C35B -1.3(14) . .
C33B C34B C35B C36B 0.7(14) . .
C32B N31B C36B C35B -2.7(12) . .
Ni2 N31B C36B C35B 174.6(6) . .
C32B N31B C36B C43B -178.4(7) . .
Ni2 N31B C36B C43B -1.1(9) . .
C34B C35B C36B N31B 1.3(13) . .
C34B C35B C36B C43B 176.7(8) . .
C45B N41B N42B C43B 1.8(8) . .
C46B N41B N42B C43B -173.7(7) . .
C45B N41B N42B Ni2 -175.3(6) . .
C46B N41B N42B Ni2 9.3(12) . .
N31B Ni2 N42B C43B 2.1(5) . .
N31C Ni2 N42B C43B -1(2) . .
N31A Ni2 N42B C43B -179.1(5) . .
N42A Ni2 N42B C43B 102.2(5) . .
N42C Ni2 N42B C43B -85.7(5) . .
N31B Ni2 N42B N41B 179.0(8) . .
N31C Ni2 N42B N41B 175.6(19) . .
N31A Ni2 N42B N41B -2.2(8) . .
N42A Ni2 N42B N41B -80.8(8) . .
N42C Ni2 N42B N41B 91.2(8) . .
N41B N42B C43B C44B -2.7(8) . .
Ni2 N42B C43B C44B 175.3(5) . .
N41B N42B C43B C36B 178.6(7) . .
Ni2 N42B C43B C36B -3.4(9) . .
N31B C36B C43B N42B 3.1(10) . .
C35B C36B C43B N42B -172.6(7) . .
N31B C36B C43B C44B -175.3(8) . .
C35B C36B C43B C44B 9.1(14) . .
N42B C43B C44B C45B 2.5(9) . .
C36B C43B C44B C45B -179.0(8) . .
N42B N41B C45B C44B -0.2(9) . .
C46B N41B C45B C44B 174.9(7) . .
C43B C44B C45B N41B -1.4(9) . .
N42B N41B C46B C54B 147.6(7) . .
C45B N41B C46B C54B -27.0(11) . .
N21B C26B C51B C52B 138.0(9) . .
N21B C26B C51B O55B -47.5(9) . .
O55B C51B C52B C53B -1.6(9) . .
C26B C51B C52B C53B 173.1(8) . .
C51B C52B C53B C54B 1.6(9) . .
C52B C53B C54B O55B -1.0(9) . .
C52B C53B C54B C46B 169.8(8) . .
N41B C46B C54B O55B -54.2(9) . .
N41B C46B C54B C53B 135.5(9) . .
C53B C54B O55B C51B 0.1(8) . .
C46B C54B O55B C51B -172.3(7) . .
C52B C51B O55B C54B 0.9(9) . .
C26B C51B O55B C54B -174.8(7) . .
N11B Ni1 N11C C16C -164.4(5) . .
N11A Ni1 N11C C16C 101.1(5) . .
N22A Ni1 N11C C16C 81(3) . .
N22B Ni1 N11C C16C -86.9(5) . .
N22C Ni1 N11C C16C 12.3(5) . .
N11B Ni1 N11C C12C 7.6(7) . .
N11A Ni1 N11C C12C -86.9(7) . .
N22A Ni1 N11C C12C -107(3) . .
N22B Ni1 N11C C12C 85.0(7) . .
N22C Ni1 N11C C12C -175.8(7) . .
C16C N11C C12C C13C 3.2(12) . .
Ni1 N11C C12C C13C -168.5(7) . .
N11C C12C C13C C14C -0.7(13) . .
C12C C13C C14C C15C -1.6(13) . .
C13C C14C C15C C16C 1.4(13) . .
C12C N11C C16C C15C -3.4(11) . .
Ni1 N11C C16C C15C 169.4(6) . .
C12C N11C C16C C23C 175.6(7) . .
Ni1 N11C C16C C23C -11.6(8) . .
C14C C15C C16C N11C 1.2(12) . .
C14C C15C C16C C23C -177.8(8) . .
C25C N21C N22C C23C 0.5(8) . .
C26C N21C N22C C23C 171.5(7) . .
C25C N21C N22C Ni1 172.0(6) . .
C26C N21C N22C Ni1 -16.9(11) . .
N11B Ni1 N22C C23C 6.3(16) . .
N11A Ni1 N22C C23C -107.6(6) . .
N22A Ni1 N22C C23C 173.7(5) . .
N11C Ni1 N22C C23C -11.0(5) . .
N22B Ni1 N22C C23C 71.8(6) . .
N11B Ni1 N22C N21C -164.9(11) . .
N11A Ni1 N22C N21C 81.2(8) . .
N22A Ni1 N22C N21C 2.5(8) . .
N11C Ni1 N22C N21C 177.8(8) . .
N22B Ni1 N22C N21C -99.4(8) . .
N21C N22C C23C C24C 0.6(9) . .
Ni1 N22C C23C C24C -173.6(5) . .
N21C N22C C23C C16C -177.2(7) . .
Ni1 N22C C23C C16C 8.6(9) . .
N11C C16C C23C N22C 1.9(10) . .
C15C C16C C23C N22C -179.1(8) . .
N11C C16C C23C C24C -175.4(8) . .
C15C C16C C23C C24C 3.6(14) . .
N22C C23C C24C C25C -1.4(10) . .
C16C C23C C24C C25C 176.1(8) . .
N22C N21C C25C C24C -1.3(9) . .
C26C N21C C25C C24C -172.1(7) . .
C23C C24C C25C N21C 1.6(9) . .
C25C N21C C26C C51C 89.9(9) . .
N22C N21C C26C C51C -79.8(9) . .
N31B Ni2 N31C C36C -93.2(6) . .
N42B Ni2 N31C C36C -90(2) . .
N31A Ni2 N31C C36C 88.0(6) . .
N42A Ni2 N31C C36C 166.8(6) . .
N42C Ni2 N31C C36C -4.0(5) . .
N31B Ni2 N31C C32C 87.0(7) . .
N42B Ni2 N31C C32C 90(2) . .
N31A Ni2 N31C C32C -91.8(7) . .
N42A Ni2 N31C C32C -12.9(7) . .
N42C Ni2 N31C C32C 176.2(7) . .
C36C N31C C32C C33C -0.8(13) . .
Ni2 N31C C32C C33C 179.0(7) . .
N31C C32C C33C C34C 0.3(15) . .
C32C C33C C34C C35C 1.8(15) . .
C33C C34C C35C C36C -3.3(14) . .
C32C N31C C36C C35C -0.7(12) . .
Ni2 N31C C36C C35C 179.5(6) . .
C32C N31C C36C C43C -179.3(7) . .
Ni2 N31C C36C C43C 0.9(9) . .
C34C C35C C36C N31C 2.8(13) . .
C34C C35C C36C C43C -178.8(8) . .
C45C N41C N42C C43C -0.2(8) . .
C46C N41C N42C C43C -174.5(7) . .
C45C N41C N42C Ni2 -164.7(6) . .
C46C N41C N42C Ni2 21.1(12) . .
N31B Ni2 N42C C43C 101.0(6) . .
N42B Ni2 N42C C43C 179.5(5) . .
N31C Ni2 N42C C43C 6.7(5) . .
N31A Ni2 N42C C43C -81.8(6) . .
N42A Ni2 N42C C43C -38.9(14) . .
N31B Ni2 N42C N41C -95.3(8) . .
N42B Ni2 N42C N41C -16.8(8) . .
N31C Ni2 N42C N41C 170.4(8) . .
N31A Ni2 N42C N41C 82.0(8) . .
N42A Ni2 N42C N41C 124.9(12) . .
N41C N42C C43C C44C 0.9(9) . .
Ni2 N42C C43C C44C 170.3(6) . .
N41C N42C C43C C36C -177.8(7) . .
Ni2 N42C C43C C36C -8.4(9) . .
N31C C36C C43C N42C 5.2(11) . .
C35C C36C C43C N42C -173.3(8) . .
N31C C36C C43C C44C -173.1(9) . .
C35C C36C C43C C44C 8.4(14) . .
N42C C43C C44C C45C -1.1(10) . .
C36C C43C C44C C45C 177.3(9) . .
N42C N41C C45C C44C -0.5(9) . .
C46C N41C C45C C44C 173.7(7) . .
C43C C44C C45C N41C 0.9(9) . .
C45C N41C C46C C54C -78.5(10) . 2_666
N42C N41C C46C C54C 94.9(9) . 2_666
N21C C26C C51C C52C -6.3(13) . .
N21C C26C C51C O55C 175.5(6) . .
O55C C51C C52C C53C -1.4(9) . .
C26C C51C C52C C53C -179.7(9) . .
C51C C52C C53C C54C 1.3(9) . .
C52C C53C C54C O55C -0.6(9) . .
C52C C53C C54C C46C -177.4(8) . 2_666
C53C C54C O55C C51C -0.3(8) . .
C46C C54C O55C C51C 177.2(6) 2_666 .
C52C C51C O55C C54C 1.1(8) . .
C26C C51C O55C C54C 179.7(6) . .
