#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:05:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178801 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/55/4105533.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_4105533
loop_
_publ_author_name
'Andrew Stephenson'
'Stephen P. Argent'
'Thomas Riis-Johannessen'
'Ian S. Tidmarsh'
'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
;
 Structures and Dynamic Behavior of Large Polyhedral Coordination Cages:
 An Unusual Cage-to-Cage Interconversion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              858
_journal_page_last               870
_journal_paper_doi               10.1021/ja107403p
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C306 H294 B12 F60 N90 Ni8 O36 Si2'
_chemical_formula_weight         7603.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   26.0607(3)
_cell_length_b                   26.0607(3)
_cell_length_c                   98.7782(14)
_cell_measurement_reflns_used    29485
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     58098.4(13)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       128
_diffrn_reflns_limit_l_min       -128
_diffrn_reflns_number            170210
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.9092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       'light purple'
_exptl_crystal_F_000             23340
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.924
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.736
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         14798
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.737
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.1294
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3960
_refine_ls_wR_factor_ref         0.4101
_reflns_number_gt                12045
_reflns_number_total             14798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107403p_si_001_3.cif
_cod_data_source_block           2008src1191
_cod_original_cell_volume        58098.3(13)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4105533
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.82539(3) 0.23126(3) 0.026409(7) 0.0344(3) Uani 1 1 d . .
Ni2 Ni 1.0000 0.0000 0.071277(10) 0.0275(3) Uani 1 3 d S .
N11A N 0.86326(19) 0.30972(18) 0.01511(4) 0.0380(9) Uani 1 1 d . .
C12A C 0.8378(2) 0.3228(2) 0.00485(6) 0.0453(13) Uani 1 1 d . .
H12A H 0.7975 0.2957 0.0028 0.054 Uiso 1 1 calc R .
C13A C 0.8675(2) 0.3736(2) -0.00286(5) 0.0427(12) Uani 1 1 d . .
H13A H 0.8485 0.3812 -0.0102 0.051 Uiso 1 1 calc R .
C14A C 0.9266(3) 0.4135(2) 0.00046(5) 0.0424(12) Uani 1 1 d . .
H14A H 0.9483 0.4492 -0.0045 0.051 Uiso 1 1 calc R .
C15A C 0.9530(2) 0.4007(2) 0.01092(5) 0.0371(11) Uani 1 1 d . .
H15A H 0.9934 0.4270 0.0131 0.045 Uiso 1 1 calc R .
C16A C 0.9202(2) 0.3492(2) 0.01829(5) 0.0316(9) Uani 1 1 d . .
N21A N 0.94043(19) 0.28043(18) 0.04669(4) 0.0359(9) Uani 1 1 d . .
N22A N 0.90967(18) 0.28105(17) 0.03595(4) 0.0315(8) Uani 1 1 d . .
C23A C 0.9443(2) 0.3334(2) 0.02993(5) 0.0313(9) Uani 1 1 d . .
C24A C 0.9970(2) 0.3659(2) 0.03689(5) 0.0384(11) Uani 1 1 d . .
H24A H 1.0284 0.4045 0.0348 0.046 Uiso 1 1 calc R .
C25A C 0.9944(2) 0.3312(2) 0.04732(5) 0.0412(12) Uani 1 1 d . .
H25A H 1.0245 0.3404 0.0539 0.049 Uiso 1 1 calc R .
C26A C 0.9173(2) 0.2324(2) 0.05646(5) 0.0381(11) Uani 1 1 d . .
H26A H 0.8751 0.2195 0.0582 0.046 Uiso 1 1 calc R .
H26B H 0.9389 0.2476 0.0651 0.046 Uiso 1 1 calc R .
N41A N 0.89513(18) -0.02786(18) 0.04958(4) 0.0367(9) Uani 1 1 d . .
N42A N 0.91829(17) -0.03605(17) 0.06095(4) 0.0322(8) Uani 1 1 d . .
C43A C 0.8743(2) -0.0833(2) 0.06695(5) 0.0325(10) Uani 1 1 d . .
C44A C 0.8221(2) -0.1055(2) 0.05957(5) 0.0390(11) Uani 1 1 d . .
H44A H 0.7844 -0.1384 0.0618 0.047 Uiso 1 1 calc R .
C45A C 0.8370(2) -0.0696(2) 0.04848(6) 0.0416(12) Uani 1 1 d . .
H45A H 0.8113 -0.0732 0.0413 0.050 Uiso 1 1 calc R .
C46A C 0.9281(2) 0.0226(2) 0.04074(5) 0.0383(11) Uani 1 1 d . .
H46A H 0.9119 0.0119 0.0314 0.046 Uiso 1 1 calc R .
H46B H 0.9700 0.0323 0.0404 0.046 Uiso 1 1 calc R .
C51A C 0.9217(2) 0.1791(2) 0.05224(5) 0.0340(10) Uani 1 1 d . .
C52A C 0.8939(2) 0.1282(2) 0.06023(5) 0.0412(11) Uani 1 1 d . .
H52A H 0.8731 0.1280 0.0681 0.049 Uiso 1 1 calc R .
C53A C 0.8963(2) 0.0779(2) 0.05671(5) 0.0391(11) Uani 1 1 d . .
H53A H 0.8774 0.0436 0.0623 0.047 Uiso 1 1 calc R .
C54A C 0.9258(2) 0.0774(2) 0.04528(5) 0.0354(11) Uani 1 1 d . .
C55A C 0.9543(2) 0.1275(2) 0.03729(5) 0.0396(11) Uani 1 1 d . .
H55A H 0.9754 0.1273 0.0295 0.048 Uiso 1 1 calc R .
C56A C 0.9522(2) 0.1785(2) 0.04071(5) 0.0396(11) Uani 1 1 d . .
H56A H 0.9715 0.2127 0.0352 0.047 Uiso 1 1 calc R .
N11B N 0.79270(19) 0.15109(19) 0.03731(5) 0.0436(11) Uani 1 1 d . .
C12B C 0.7618(3) 0.1369(3) 0.04861(7) 0.0547(15) Uani 1 1 d . .
H12B H 0.7551 0.1655 0.0530 0.066 Uiso 1 1 calc R .
C13B C 0.7383(3) 0.0796(3) 0.05446(8) 0.070(2) Uani 1 1 d . .
H13B H 0.7165 0.0702 0.0627 0.084 Uiso 1 1 calc R .
C14B C 0.7472(3) 0.0395(3) 0.04830(9) 0.069(2) Uani 1 1 d . .
H14B H 0.7311 0.0009 0.0521 0.083 Uiso 1 1 calc R .
C15B C 0.7803(3) 0.0533(3) 0.03622(8) 0.0617(19) Uani 1 1 d . .
H15B H 0.7875 0.0253 0.0317 0.074 Uiso 1 1 calc R .
C16B C 0.8022(2) 0.1110(2) 0.03125(6) 0.0454(13) Uani 1 1 d . .
N21B N 0.8786(2) 0.1871(2) 0.00195(5) 0.0513(12) Uani 1 1 d . .
N22B N 0.85156(18) 0.18299(19) 0.01373(4) 0.0397(10) Uani 1 1 d . .
C23B C 0.8366(2) 0.1299(2) 0.01876(6) 0.0439(13) Uani 1 1 d . .
C24B C 0.8567(4) 0.1015(3) 0.00982(8) 0.069(2) Uani 1 1 d . .
H24B H 0.8530 0.0636 0.0110 0.082 Uiso 1 1 calc R .
C25B C 0.8812(3) 0.1374(4) -0.00033(7) 0.0626(18) Uani 1 1 d . .
H25B H 0.8981 0.1298 -0.0081 0.075 Uiso 1 1 calc R .
C26B C 0.9031(3) 0.2388(3) -0.00688(6) 0.0525(15) Uani 1 1 d . .
H26C H 0.8791 0.2584 -0.0059 0.063 Uiso 1 1 calc R .
H26D H 0.8995 0.2253 -0.0164 0.063 Uiso 1 1 calc R .
C51B C 0.9668(3) 0.2835(3) -0.00410(5) 0.0455(13) Uani 1 1 d . .
C52B C 0.9952(3) 0.3316(3) -0.01270(6) 0.0476(13) Uani 1 1 d . .
H52B H 0.9745 0.3351 -0.0202 0.057 Uiso 1 1 calc R .
C56B C 0.9974(3) 0.2798(3) 0.00699(6) 0.0539(15) Uani 1 1 d . .
H56B H 0.9785 0.2474 0.0131 0.065 Uiso 1 1 calc R .
N11C N 0.7880(2) 0.2647(2) 0.03995(5) 0.0482(11) Uani 1 1 d . .
C12C C 0.8126(3) 0.2951(3) 0.05122(6) 0.0563(15) Uani 1 1 d . .
H12C H 0.8520 0.3049 0.0533 0.068 Uiso 1 1 calc R .
C13C C 0.7833(4) 0.3131(3) 0.06006(8) 0.070(2) Uani 1 1 d . .
H13C H 0.8024 0.3350 0.0680 0.084 Uiso 1 1 calc R .
C14C C 0.7272(5) 0.2986(4) 0.05711(10) 0.087(3) Uani 1 1 d . .
H14C H 0.7059 0.3095 0.0631 0.104 Uiso 1 1 calc R .
C15C C 0.7004(4) 0.2679(4) 0.04540(9) 0.075(2) Uani 1 1 d . .
H15C H 0.6612 0.2586 0.0432 0.090 Uiso 1 1 calc R .
C16C C 0.7318(3) 0.2509(3) 0.03693(7) 0.0536(15) Uani 1 1 d . .
N21C N 0.70926(19) 0.1745(2) 0.00611(5) 0.0496(12) Uani 1 1 d . .
N22C N 0.74060(19) 0.20101(19) 0.01763(5) 0.0443(11) Uani 1 1 d . .
C23C C 0.7082(3) 0.2181(3) 0.02428(7) 0.0556(16) Uani 1 1 d . .
C24C C 0.6542(3) 0.2007(3) 0.01780(10) 0.077(2) Uani 1 1 d . .
H24C H 0.6225 0.2059 0.0208 0.093 Uiso 1 1 calc R .
C25C C 0.6574(3) 0.1749(3) 0.00633(9) 0.073(2) Uani 1 1 d . .
H25C H 0.6280 0.1594 -0.0006 0.087 Uiso 1 1 calc R .
C26C C 0.7292(3) 0.1472(3) -0.00392(6) 0.0508(14) Uani 1 1 d . .
H26E H 0.7728 0.1714 -0.0048 0.061 Uiso 1 1 calc R .
H26F H 0.7118 0.1474 -0.0128 0.061 Uiso 1 1 calc R .
C51C C 0.7128(2) 0.0841(2) -0.00051(5) 0.0431(13) Uani 1 1 d . .
C52C C 0.6791(2) 0.0538(3) 0.01037(6) 0.0476(13) Uani 1 1 d . .
H52C H 0.6660 0.0730 0.0165 0.057 Uiso 1 1 calc R .
C56C C 0.7323(3) 0.0559(3) -0.00913(6) 0.0552(16) Uani 1 1 d . .
H56C H 0.7561 0.0768 -0.0167 0.066 Uiso 1 1 calc R .
N11D N 0.97953(17) 0.05423(18) 0.08318(4) 0.0331(8) Uani 1 1 d . .
C12D C 1.0082(2) 0.1125(2) 0.07945(5) 0.0319(10) Uani 1 1 d . .
C13D C 1.0053(2) 0.1557(2) 0.08700(5) 0.0401(11) Uani 1 1 d . .
H13D H 1.0256 0.1959 0.0841 0.048 Uiso 1 1 calc R .
C14D C 0.9726(3) 0.1400(2) 0.09873(6) 0.0455(12) Uani 1 1 d . .
H14D H 0.9703 0.1690 0.1041 0.055 Uiso 1 1 calc R .
C15D C 0.9425(3) 0.0800(2) 0.10262(6) 0.0452(12) Uani 1 1 d . .
H15D H 0.9196 0.0677 0.1107 0.054 Uiso 1 1 calc R .
C16D C 0.9471(2) 0.0394(2) 0.09447(5) 0.0378(11) Uani 1 1 d . .
H16D H 0.9261 -0.0011 0.0970 0.045 Uiso 1 1 calc R .
B11 B 0.4782(3) 0.6002(3) 0.03170(6) 0.0387(12) Uiso 1 1 d . .
F12 F 0.42008(16) 0.58729(16) 0.03059(4) 0.0582(9) Uiso 1 1 d . .
F13 F 0.48403(17) 0.56775(17) 0.04208(4) 0.0611(9) Uiso 1 1 d . .
F14 F 0.49764(15) 0.58836(16) 0.01967(3) 0.0524(8) Uiso 1 1 d . .
F15 F 0.51448(14) 0.66112(15) 0.03478(3) 0.0499(8) Uiso 1 1 d . .
B21 B 1.0000 1.0000 0.00711(7) 0.0441(16) Uiso 0.50 3 d SPU 1
F21 F 1.0000 1.0000 0.00711(7) 0.0441(16) Uiso 0.50 3 d SPU 1
F21' F 1.0000 1.0000 0.00711(7) 0.0441(16) Uiso 0.00 3 d SPU 2
B21' B 1.0000 1.0000 0.00711(7) 0.0441(16) Uiso 0.00 3 d SPU 2
F22 F 0.9437(5) 1.0003(5) 0.01038(12) 0.062(3) Uiso 0.33 1 d PU .
B31 B 0.6667 0.3333 0.00565(17) 0.070(4) Uiso 1 3 d S .
F32 F 0.6667 0.3333 0.01915(8) 0.075(2) Uiso 1 3 d S .
F33 F 0.7185(3) 0.3343(3) 0.00059(6) 0.0442(14) Uiso 0.50 1 d P .
Si41 Si 0.06653(9) 0.3333 0.0833 0.0252(5) Uiso 0.67 2 d SP .
F42 F 0.03874(19) 0.28157(18) 0.09552(4) 0.0378(9) Uiso 0.67 1 d P .
F43 F 0.0436(2) 0.2823(2) 0.07141(5) 0.0490(11) Uiso 0.67 1 d P .
F41 F 0.0017(3) 0.3333 0.0833 0.0522(16) Uiso 0.67 2 d SP .
F44 F 0.1309(3) 0.3333 0.0833 0.065(2) Uiso 0.67 2 d SP .
C11S C 0.8910(5) 0.2159(5) 0.09493(11) 0.102(3) Uiso 1 1 d U .
H11A H 0.8873 0.1823 0.0897 0.153 Uiso 1 1 calc R .
H11B H 0.8829 0.2047 0.1045 0.153 Uiso 1 1 calc R .
H11C H 0.9313 0.2496 0.0940 0.153 Uiso 1 1 calc R .
N12S N 0.8512(7) 0.2315(7) 0.09022(15) 0.151(4) Uiso 1 1 d U .
O13S O 0.8184(6) 0.2068(6) 0.08042(14) 0.180(4) Uiso 1 1 d U .
O14S O 0.8602(8) 0.2778(9) 0.09718(18) 0.250(7) Uiso 1 1 d U .
C21S C 0.2748(4) 0.7124(4) 0.02935(9) 0.079(2) Uiso 1 1 d U .
H21A H 0.2661 0.6728 0.0322 0.118 Uiso 1 1 calc R .
H21B H 0.3137 0.7421 0.0329 0.118 Uiso 1 1 calc R .
H21C H 0.2751 0.7144 0.0194 0.118 Uiso 1 1 calc R .
N22S N 0.2314(3) 0.7238(3) 0.03443(7) 0.0739(17) Uiso 1 1 d U .
O23S O 0.2045(3) 0.7413(3) 0.02704(6) 0.0828(15) Uiso 1 1 d U .
O24S O 0.2223(3) 0.7171(3) 0.04620(7) 0.102(2) Uiso 1 1 d U .
C31S C 0.2080(4) 0.8421(4) 0.04988(10) 0.089(3) Uiso 1 1 d U .
H31A H 0.2146 0.8725 0.0566 0.134 Uiso 1 1 calc R .
H31B H 0.2422 0.8573 0.0438 0.134 Uiso 1 1 calc R .
H31C H 0.2028 0.8066 0.0545 0.134 Uiso 1 1 calc R .
N32S N 0.1558(3) 0.8277(3) 0.04219(6) 0.0596(13) Uiso 1 1 d U .
O33S O 0.1105(4) 0.7870(4) 0.04578(9) 0.127(3) Uiso 1 1 d U .
O34S O 0.1572(3) 0.8592(3) 0.03339(7) 0.0980(19) Uiso 1 1 d U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
N11C Ni1 N11A 91.39(18) . .
N11C Ni1 N11B 92.59(19) . .
N11A Ni1 N11B 175.49(19) . .
N11C Ni1 N22B 170.24(18) . .
N11A Ni1 N22B 97.49(18) . .
N11B Ni1 N22B 78.71(19) . .
N11C Ni1 N22C 78.5(2) . .
N11A Ni1 N22C 92.27(16) . .
N11B Ni1 N22C 90.61(16) . .
N22B Ni1 N22C 97.03(18) . .
N11C Ni1 N22A 90.93(18) . .
N11A Ni1 N22A 78.60(15) . .
N11B Ni1 N22A 99.19(15) . .
N22B Ni1 N22A 94.78(16) . .
N22C Ni1 N22A 165.93(17) . .
N11D Ni2 N11D 91.75(16) 2_645 .
N11D Ni2 N11D 91.75(16) 2_645 3_765
N11D Ni2 N11D 91.75(16) . 3_765
N11D Ni2 N42A 78.27(15) 2_645 .
N11D Ni2 N42A 91.77(15) . .
N11D Ni2 N42A 169.51(15) 3_765 .
N11D Ni2 N42A 91.77(15) 2_645 2_645
N11D Ni2 N42A 169.51(15) . 2_645
N11D Ni2 N42A 78.27(15) 3_765 2_645
N42A Ni2 N42A 98.63(14) . 2_645
N11D Ni2 N42A 169.51(15) 2_645 3_765
N11D Ni2 N42A 78.27(15) . 3_765
N11D Ni2 N42A 91.77(15) 3_765 3_765
N42A Ni2 N42A 98.63(14) . 3_765
N42A Ni2 N42A 98.63(14) 2_645 3_765
C12A N11A C16A 118.3(4) . .
C12A N11A Ni1 126.7(4) . .
C16A N11A Ni1 114.9(3) . .
N11A C12A C13A 123.2(5) . .
N11A C12A H12A 118.4 . .
C13A C12A H12A 118.4 . .
C12A C13A C14A 117.6(5) . .
C12A C13A H13A 121.2 . .
C14A C13A H13A 121.2 . .
C15A C14A C13A 119.8(5) . .
C15A C14A H14A 120.1 . .
C13A C14A H14A 120.1 . .
C14A C15A C16A 119.4(5) . .
C14A C15A H15A 120.3 . .
C16A C15A H15A 120.3 . .
N11A C16A C15A 121.6(4) . .
N11A C16A C23A 115.5(4) . .
C15A C16A C23A 122.9(4) . .
N22A N21A C25A 110.9(4) . .
N22A N21A C26A 123.0(4) . .
C25A N21A C26A 126.0(4) . .
N21A N22A C23A 105.2(4) . .
N21A N22A Ni1 141.8(3) . .
C23A N22A Ni1 112.8(3) . .
N22A C23A C24A 111.1(4) . .
N22A C23A C16A 118.0(4) . .
C24A C23A C16A 130.7(4) . .
C25A C24A C23A 105.5(4) . .
C25A C24A H24A 127.2 . .
C23A C24A H24A 127.2 . .
C24A C25A N21A 107.2(4) . .
C24A C25A H25A 126.4 . .
N21A C25A H25A 126.4 . .
N21A C26A C51A 114.9(4) . .
N21A C26A H26A 108.6 . .
C51A C26A H26A 108.6 . .
N21A C26A H26B 108.6 . .
C51A C26A H26B 108.6 . .
H26A C26A H26B 107.5 . .
N42A N41A C45A 110.5(4) . .
N42A N41A C46A 122.6(4) . .
C45A N41A C46A 126.6(4) . .
C43A N42A N41A 105.7(4) . .
C43A N42A Ni2 114.1(3) . .
N41A N42A Ni2 140.1(3) . .
N42A C43A C44A 111.3(4) . .
N42A C43A C12D 117.9(4) . 2_645
C44A C43A C12D 130.8(4) . 2_645
C45A C44A C43A 104.6(4) . .
C45A C44A H44A 127.7 . .
C43A C44A H44A 127.7 . .
N41A C45A C44A 107.8(4) . .
N41A C45A H45A 126.1 . .
C44A C45A H45A 126.1 . .
N41A C46A C54A 112.8(4) . .
N41A C46A H46A 109.0 . .
C54A C46A H46A 109.0 . .
N41A C46A H46B 109.0 . .
C54A C46A H46B 109.0 . .
H46A C46A H46B 107.8 . .
C56A C51A C52A 118.7(5) . .
C56A C51A C26A 122.9(4) . .
C52A C51A C26A 118.4(5) . .
C53A C52A C51A 120.6(5) . .
C53A C52A H52A 119.7 . .
C51A C52A H52A 119.7 . .
C54A C53A C52A 120.4(5) . .
C54A C53A H53A 119.8 . .
C52A C53A H53A 119.8 . .
C53A C54A C55A 120.1(5) . .
C53A C54A C46A 122.4(4) . .
C55A C54A C46A 117.5(5) . .
C54A C55A C56A 120.1(5) . .
C54A C55A H55A 120.0 . .
C56A C55A H55A 120.0 . .
C51A C56A C55A 120.1(5) . .
C51A C56A H56A 119.9 . .
C55A C56A H56A 119.9 . .
C12B N11B C16B 119.2(5) . .
C12B N11B Ni1 126.7(4) . .
C16B N11B Ni1 114.0(4) . .
N11B C12B C13B 121.5(7) . .
N11B C12B H12B 119.3 . .
C13B C12B H12B 119.3 . .
C14B C13B C12B 119.2(7) . .
C14B C13B H13B 120.4 . .
C12B C13B H13B 120.4 . .
C13B C14B C15B 120.8(6) . .
C13B C14B H14B 119.6 . .
C15B C14B H14B 119.6 . .
C16B C15B C14B 116.1(7) . .
C16B C15B H15B 122.0 . .
C14B C15B H15B 122.0 . .
N11B C16B C15B 123.3(6) . .
N11B C16B C23B 116.0(5) . .
C15B C16B C23B 120.7(6) . .
N22B N21B C25B 110.3(6) . .
N22B N21B C26B 124.4(5) . .
C25B N21B C26B 125.3(6) . .
C23B N22B N21B 106.1(5) . .
C23B N22B Ni1 112.5(4) . .
N21B N22B Ni1 141.4(4) . .
N22B C23B C24B 108.6(6) . .
N22B C23B C16B 118.6(5) . .
C24B C23B C16B 132.7(6) . .
C25B C24B C23B 106.5(6) . .
C25B C24B H24B 126.8 . .
C23B C24B H24B 126.8 . .
C24B C25B N21B 108.6(6) . .
C24B C25B H25B 125.7 . .
N21B C25B H25B 125.7 . .
N21B C26B C51B 114.3(5) . .
N21B C26B H26C 108.7 . .
C51B C26B H26C 108.7 . .
N21B C26B H26D 108.7 . .
C51B C26B H26D 108.7 . .
H26C C26B H26D 107.6 . .
C52B C51B C56B 118.9(6) . .
C52B C51B C26B 118.2(5) . .
C56B C51B C26B 122.8(6) . .
C51B C52B C52C 120.3(5) . 20_665
C51B C52B H52B 119.9 . .
C52C C52B H52B 119.9 20_665 .
C51B C56B C56C 119.7(6) . 20_665
C51B C56B H56B 120.2 . .
C56C C56B H56B 120.2 20_665 .
C12C N11C C16C 118.5(6) . .
C12C N11C Ni1 126.8(4) . .
C16C N11C Ni1 114.6(4) . .
N11C C12C C13C 123.1(7) . .
N11C C12C H12C 118.5 . .
C13C C12C H12C 118.5 . .
C14C C13C C12C 118.2(8) . .
C14C C13C H13C 120.9 . .
C12C C13C H13C 120.9 . .
C13C C14C C15C 120.6(7) . .
C13C C14C H14C 119.7 . .
C15C C14C H14C 119.7 . .
C14C C15C C16C 118.7(8) . .
C14C C15C H15C 120.6 . .
C16C C15C H15C 120.6 . .
N11C C16C C15C 120.9(7) . .
N11C C16C C23C 115.1(6) . .
C15C C16C C23C 124.0(7) . .
C25C N21C N22C 109.1(6) . .
C25C N21C C26C 127.9(6) . .
N22C N21C C26C 122.9(4) . .
C23C N22C N21C 105.4(5) . .
C23C N22C Ni1 113.3(4) . .
N21C N22C Ni1 140.7(4) . .
N22C C23C C24C 112.0(7) . .
N22C C23C C16C 118.3(5) . .
C24C C23C C16C 129.7(7) . .
C25C C24C C23C 104.2(6) . .
C25C C24C H24C 127.9 . .
C23C C24C H24C 127.9 . .
C24C C25C N21C 109.2(6) . .
C24C C25C H25C 125.4 . .
N21C C25C H25C 125.4 . .
N21C C26C C51C 113.7(5) . .
N21C C26C H26E 108.8 . .
C51C C26C H26E 108.8 . .
N21C C26C H26F 108.8 . .
C51C C26C H26F 108.8 . .
H26E C26C H26F 107.7 . .
C52C C51C C56C 118.7(5) . .
C52C C51C C26C 123.8(6) . .
C56C C51C C26C 117.5(5) . .
C51C C52C C52B 121.1(6) . 21_545
C51C C52C H52C 119.4 . .
C52B C52C H52C 119.4 21_545 .
C51C C56C C56B 121.3(5) . 21_545
C51C C56C H56C 119.3 . .
C56B C56C H56C 119.3 21_545 .
C16D N11D C12D 117.6(4) . .
C16D N11D Ni2 127.6(3) . .
C12D N11D Ni2 114.5(3) . .
N11D C12D C13D 122.5(4) . .
N11D C12D C43A 114.9(4) . 3_765
C13D C12D C43A 122.6(4) . 3_765
C14D C13D C12D 119.3(5) . .
C14D C13D H13D 120.4 . .
C12D C13D H13D 120.4 . .
C13D C14D C15D 118.7(5) . .
C13D C14D H14D 120.6 . .
C15D C14D H14D 120.6 . .
C16D C15D C14D 118.5(5) . .
C16D C15D H15D 120.7 . .
C14D C15D H15D 120.7 . .
N11D C16D C15D 123.4(5) . .
N11D C16D H16D 118.3 . .
C15D C16D H16D 118.3 . .
F12 B11 F13 110.5(5) . .
F12 B11 F14 110.8(5) . .
F13 B11 F14 109.6(5) . .
F12 B11 F15 109.0(4) . .
F13 B11 F15 108.1(4) . .
F14 B11 F15 108.7(4) . .
F21 B21 B21 0.0 19_775 19_775
F21 B21 F22 102.4(5) 19_775 2_765
B21 B21 F22 102.4(5) 19_775 2_765
F21 B21 F22 102.4(5) 19_775 .
B21 B21 F22 102.4(5) 19_775 .
F22 B21 F22 115.5(4) 2_765 .
F21 B21 F22 102.4(5) 19_775 3_675
B21 B21 F22 102.4(5) 19_775 3_675
F22 B21 F22 115.5(4) 2_765 3_675
F22 B21 F22 115.5(4) . 3_675
F32 B31 F33 110.5(7) . .
F32 B31 F33 110.5(7) . 3_665
F33 B31 F33 108.5(7) . 3_665
F32 B31 F33 110.5(7) . 2_655
F33 B31 F33 108.5(7) . 2_655
F33 B31 F33 108.5(7) 3_665 2_655
F43 Si41 F43 175.3(4) 17_554 .
F43 Si41 F44 87.62(19) 17_554 .
F43 Si41 F44 87.63(19) . .
F43 Si41 F42 88.6(2) 17_554 .
F43 Si41 F42 91.6(2) . .
F44 Si41 F42 91.70(17) . .
F43 Si41 F42 91.6(2) 17_554 17_554
F43 Si41 F42 88.5(2) . 17_554
F44 Si41 F42 91.69(17) . 17_554
F42 Si41 F42 176.6(3) . 17_554
F43 Si41 F41 92.38(19) 17_554 .
F43 Si41 F41 92.37(19) . .
F44 Si41 F41 180.000(1) . .
F42 Si41 F41 88.30(17) . .
F42 Si41 F41 88.31(17) 17_554 .
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 . .
O13S N12S O14S 130.6(16) . .
O13S N12S C11S 122.7(15) . .
O14S N12S C11S 106.4(15) . .
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 . .
O24S N22S O23S 121.5(7) . .
O24S N22S C21S 116.4(8) . .
O23S N22S C21S 122.0(7) . .
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 120.9(8) . .
O33S N32S C31S 117.9(7) . .
O34S N32S C31S 120.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N11C 2.085(5) .
Ni1 N11A 2.094(4) .
Ni1 N11B 2.114(4) .
Ni1 N22B 2.116(4) .
Ni1 N22C 2.125(4) .
Ni1 N22A 2.132(4) .
Ni2 N11D 2.102(4) 2_645
Ni2 N11D 2.102(4) .
Ni2 N11D 2.102(4) 3_765
Ni2 N42A 2.111(4) .
Ni2 N42A 2.111(4) 2_645
Ni2 N42A 2.111(4) 3_765
N11A C12A 1.344(7) .
N11A C16A 1.354(6) .
C12A C13A 1.382(7) .
C12A H12A 0.9500 .
C13A C14A 1.399(8) .
C13A H13A 0.9500 .
C14A C15A 1.371(7) .
C14A H14A 0.9500 .
C15A C16A 1.385(7) .
C15A H15A 0.9500 .
C16A C23A 1.465(6) .
N21A N22A 1.335(5) .
N21A C25A 1.368(7) .
N21A C26A 1.452(6) .
N22A C23A 1.340(6) .
C23A C24A 1.383(7) .
C24A C25A 1.349(7) .
C24A H24A 0.9500 .
C25A H25A 0.9500 .
C26A C51A 1.509(7) .
C26A H26A 0.9900 .
C26A H26B 0.9900 .
N41A N42A 1.342(6) .
N41A C45A 1.357(6) .
N41A C46A 1.450(6) .
N42A C43A 1.331(6) .
C43A C44A 1.388(7) .
C43A C12D 1.459(7) 2_645
C44A C45A 1.365(8) .
C44A H44A 0.9500 .
C45A H45A 0.9500 .
C46A C54A 1.527(7) .
C46A H46A 0.9900 .
C46A H46B 0.9900 .
C51A C56A 1.393(7) .
C51A C52A 1.395(7) .
C52A C53A 1.388(8) .
C52A H52A 0.9500 .
C53A C54A 1.368(7) .
C53A H53A 0.9500 .
C54A C55A 1.382(7) .
C55A C56A 1.397(8) .
C55A H55A 0.9500 .
C56A H56A 0.9500 .
N11B C12B 1.317(8) .
N11B C16B 1.331(8) .
C12B C13B 1.421(9) .
C12B H12B 0.9500 .
C13B C14B 1.327(12) .
C13B H13B 0.9500 .
C14B C15B 1.409(11) .
C14B H14B 0.9500 .
C15B C16B 1.402(8) .
C15B H15B 0.9500 .
C16B C23B 1.458(9) .
N21B N22B 1.336(7) .
N21B C25B 1.350(8) .
N21B C26B 1.457(8) .
N22B C23B 1.332(7) .
C23B C24B 1.411(9) .
C24B C25B 1.301(11) .
C24B H24B 0.9500 .
C25B H25B 0.9500 .
C26B C51B 1.502(8) .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
C51B C52B 1.383(9) .
C51B C56B 1.387(8) .
C52B C52C 1.390(8) 20_665
C52B H52B 0.9500 .
C56B C56C 1.389(9) 20_665
C56B H56B 0.9500 .
N11C C12C 1.330(8) .
N11C C16C 1.357(8) .
C12C C13C 1.386(9) .
C12C H12C 0.9500 .
C13C C14C 1.346(12) .
C13C H13C 0.9500 .
C14C C15C 1.382(13) .
C14C H14C 0.9500 .
C15C C16C 1.388(10) .
C15C H15C 0.9500 .
C16C C23C 1.464(10) .
N21C C25C 1.359(9) .
N21C N22C 1.369(7) .
N21C C26C 1.460(9) .
N22C C23C 1.310(8) .
C23C C24C 1.399(9) .
C24C C25C 1.341(12) .
C24C H24C 0.9500 .
C25C H25C 0.9500 .
C26C C51C 1.513(8) .
C26C H26E 0.9900 .
C26C H26F 0.9900 .
C51C C52C 1.363(8) .
C51C C56C 1.378(9) .
C52C C52B 1.390(8) 21_545
C52C H52C 0.9500 .
C56C C56B 1.389(9) 21_545
C56C H56C 0.9500 .
N11D C16D 1.334(6) .
N11D C12D 1.367(6) .
C12D C13D 1.385(7) .
C12D C43A 1.459(7) 3_765
C13D C14D 1.374(8) .
C13D H13D 0.9500 .
C14D C15D 1.407(8) .
C14D H14D 0.9500 .
C15D C16D 1.381(7) .
C15D H15D 0.9500 .
C16D H16D 0.9500 .
B11 F12 1.383(7) .
B11 F13 1.385(7) .
B11 F14 1.385(7) .
B11 F15 1.416(7) .
B21 F21 1.405(14) 19_775
B21 B21 1.405(14) 19_775
B21 F22 1.507(12) 2_765
B21 F22 1.507(12) .
B21 F22 1.507(12) 3_675
B31 F32 1.333(18) .
B31 F33 1.429(8) .
B31 F33 1.429(8) 3_665
B31 F33 1.429(8) 2_655
Si41 F43 1.648(5) 17_554
Si41 F43 1.648(5) .
Si41 F44 1.677(9) .
Si41 F42 1.678(4) .
Si41 F42 1.679(4) 17_554
Si41 F41 1.689(8) .
C11S N12S 1.370(16) .
C11S H11A 0.9800 .
C11S H11B 0.9800 .
C11S H11C 0.9800 .
N12S O13S 1.238(16) .
N12S O14S 1.305(19) .
C21S N22S 1.399(11) .
C21S H21A 0.9800 .
C21S H21B 0.9800 .
C21S H21C 0.9800 .
N22S O24S 1.182(9) .
N22S O23S 1.246(8) .
C31S N32S 1.434(11) .
C31S H31A 0.9800 .
C31S H31B 0.9800 .
C31S H31C 0.9800 .
N32S O33S 1.179(9) .
N32S O34S 1.185(8) .
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
N11C Ni1 N11A C12A -87.9(5) . .
N11B Ni1 N11A C12A 120(2) . .
N22B Ni1 N11A C12A 88.0(5) . .
N22C Ni1 N11A C12A -9.4(5) . .
N22A Ni1 N11A C12A -178.6(5) . .
N11C Ni1 N11A C16A 95.5(4) . .
N11B Ni1 N11A C16A -56(2) . .
N22B Ni1 N11A C16A -88.6(4) . .
N22C Ni1 N11A C16A 174.0(4) . .
N22A Ni1 N11A C16A 4.8(3) . .
C16A N11A C12A C13A 2.0(9) . .
Ni1 N11A C12A C13A -174.5(4) . .
N11A C12A C13A C14A -1.2(9) . .
C12A C13A C14A C15A 1.0(9) . .
C13A C14A C15A C16A -1.7(8) . .
C12A N11A C16A C15A -2.8(8) . .
Ni1 N11A C16A C15A 174.1(4) . .
C12A N11A C16A C23A 177.5(5) . .
Ni1 N11A C16A C23A -5.6(5) . .
C14A C15A C16A N11A 2.7(8) . .
C14A C15A C16A C23A -177.6(5) . .
C25A N21A N22A C23A -1.2(5) . .
C26A N21A N22A C23A 176.7(4) . .
C25A N21A N22A Ni1 -175.8(4) . .
C26A N21A N22A Ni1 2.2(8) . .
N11C Ni1 N22A N21A 79.9(5) . .
N11A Ni1 N22A N21A 171.1(5) . .
N11B Ni1 N22A N21A -12.9(5) . .
N22B Ni1 N22A N21A -92.2(5) . .
N22C Ni1 N22A N21A 120.8(7) . .
N11C Ni1 N22A C23A -94.4(3) . .
N11A Ni1 N22A C23A -3.2(3) . .
N11B Ni1 N22A C23A 172.8(3) . .
N22B Ni1 N22A C23A 93.5(3) . .
N22C Ni1 N22A C23A -53.5(8) . .
N21A N22A C23A C24A -0.1(5) . .
Ni1 N22A C23A C24A 176.3(3) . .
N21A N22A C23A C16A -175.1(4) . .
Ni1 N22A C23A C16A 1.2(5) . .
N11A C16A C23A N22A 2.9(7) . .
C15A C16A C23A N22A -176.9(4) . .
N11A C16A C23A C24A -171.0(5) . .
C15A C16A C23A C24A 9.3(8) . .
N22A C23A C24A C25A 1.3(6) . .
C16A C23A C24A C25A 175.5(5) . .
C23A C24A C25A N21A -2.0(6) . .
N22A N21A C25A C24A 2.1(6) . .
C26A N21A C25A C24A -175.8(5) . .
N22A N21A C26A C51A 81.3(6) . .
C25A N21A C26A C51A -101.0(6) . .
C45A N41A N42A C43A 0.2(5) . .
C46A N41A N42A C43A 174.8(4) . .
C45A N41A N42A Ni2 177.5(4) . .
C46A N41A N42A Ni2 -7.9(8) . .
N11D Ni2 N42A C43A 3.3(3) 2_645 .
N11D Ni2 N42A C43A -88.1(3) . .
N11D Ni2 N42A C43A 21.4(11) 3_765 .
N42A Ni2 N42A C43A 93.3(4) 2_645 .
N42A Ni2 N42A C43A -166.5(3) 3_765 .
N11D Ni2 N42A N41A -173.9(5) 2_645 .
N11D Ni2 N42A N41A 94.7(5) . .
N11D Ni2 N42A N41A -155.8(7) 3_765 .
N42A Ni2 N42A N41A -83.9(4) 2_645 .
N42A Ni2 N42A N41A 16.3(5) 3_765 .
N41A N42A C43A C44A -0.8(5) . .
Ni2 N42A C43A C44A -179.0(3) . .
N41A N42A C43A C12D 177.5(4) . 2_645
Ni2 N42A C43A C12D -0.7(5) . 2_645
N42A C43A C44A C45A 1.2(6) . .
C12D C43A C44A C45A -176.9(5) 2_645 .
N42A N41A C45A C44A 0.6(6) . .
C46A N41A C45A C44A -173.8(5) . .
C43A C44A C45A N41A -1.0(6) . .
N42A N41A C46A C54A -84.5(5) . .
C45A N41A C46A C54A 89.3(6) . .
N21A C26A C51A C56A 7.7(7) . .
N21A C26A C51A C52A -172.1(4) . .
C56A C51A C52A C53A -0.3(8) . .
C26A C51A C52A C53A 179.5(5) . .
C51A C52A C53A C54A -0.4(8) . .
C52A C53A C54A C55A 1.2(7) . .
C52A C53A C54A C46A -178.1(5) . .
N41A C46A C54A C53A 1.3(7) . .
N41A C46A C54A C55A -178.0(4) . .
C53A C54A C55A C56A -1.3(7) . .
C46A C54A C55A C56A 178.1(5) . .
C52A C51A C56A C55A 0.2(8) . .
C26A C51A C56A C55A -179.5(5) . .
C54A C55A C56A C51A 0.6(8) . .
N11C Ni1 N11B C12B -1.4(5) . .
N11A Ni1 N11B C12B 150(2) . .
N22B Ni1 N11B C12B -177.0(5) . .
N22C Ni1 N11B C12B -79.9(5) . .
N22A Ni1 N11B C12B 90.0(5) . .
N11C Ni1 N11B C16B 174.0(4) . .
N11A Ni1 N11B C16B -34(2) . .
N22B Ni1 N11B C16B -1.5(3) . .
N22C Ni1 N11B C16B 95.5(4) . .
N22A Ni1 N11B C16B -94.6(4) . .
C16B N11B C12B C13B -0.1(9) . .
Ni1 N11B C12B C13B 175.1(5) . .
N11B C12B C13B C14B -0.7(10) . .
C12B C13B C14B C15B 1.1(10) . .
C13B C14B C15B C16B -0.5(9) . .
C12B N11B C16B C15B 0.7(8) . .
Ni1 N11B C16B C15B -175.1(4) . .
C12B N11B C16B C23B 179.8(5) . .
Ni1 N11B C16B C23B 4.0(6) . .
C14B C15B C16B N11B -0.3(8) . .
C14B C15B C16B C23B -179.4(5) . .
C25B N21B N22B C23B -0.7(6) . .
C26B N21B N22B C23B -179.1(5) . .
C25B N21B N22B Ni1 179.8(4) . .
C26B N21B N22B Ni1 1.5(9) . .
N11C Ni1 N22B C23B -28.5(12) . .
N11A Ni1 N22B C23B 176.2(3) . .
N11B Ni1 N22B C23B -1.4(3) . .
N22C Ni1 N22B C23B -90.6(4) . .
N22A Ni1 N22B C23B 97.1(3) . .
N11C Ni1 N22B N21B 150.9(10) . .
N11A Ni1 N22B N21B -4.4(6) . .
N11B Ni1 N22B N21B 178.1(6) . .
N22C Ni1 N22B N21B 88.9(5) . .
N22A Ni1 N22B N21B -83.5(5) . .
N21B N22B C23B C24B 1.5(6) . .
Ni1 N22B C23B C24B -178.9(4) . .
N21B N22B C23B C16B -175.7(4) . .
Ni1 N22B C23B C16B 4.0(6) . .
N11B C16B C23B N22B -5.5(7) . .
C15B C16B C23B N22B 173.7(5) . .
N11B C16B C23B C24B 178.2(6) . .
C15B C16B C23B C24B -2.7(9) . .
N22B C23B C24B C25B -1.8(7) . .
C16B C23B C24B C25B 174.8(6) . .
C23B C24B C25B N21B 1.4(8) . .
N22B N21B C25B C24B -0.5(7) . .
C26B N21B C25B C24B 177.9(6) . .
N22B N21B C26B C51B 90.4(7) . .
C25B N21B C26B C51B -87.8(7) . .
N21B C26B C51B C52B 174.7(5) . .
N21B C26B C51B C56B -8.0(8) . .
C56B C51B C52B C52C 1.3(8) . 20_665
C26B C51B C52B C52C 178.7(5) . 20_665
C52B C51B C56B C56C -0.9(9) . 20_665
C26B C51B C56B C56C -178.3(6) . 20_665
N11A Ni1 N11C C12C -90.0(5) . .
N11B Ni1 N11C C12C 87.9(5) . .
N22B Ni1 N11C C12C 114.5(11) . .
N22C Ni1 N11C C12C 178.0(5) . .
N22A Ni1 N11C C12C -11.4(5) . .
N11A Ni1 N11C C16C 93.2(4) . .
N11B Ni1 N11C C16C -88.9(4) . .
N22B Ni1 N11C C16C -62.3(12) . .
N22C Ni1 N11C C16C 1.2(4) . .
N22A Ni1 N11C C16C 171.8(4) . .
C16C N11C C12C C13C 0.3(9) . .
Ni1 N11C C12C C13C -176.5(5) . .
N11C C12C C13C C14C 0.6(10) . .
C12C C13C C14C C15C -1.6(12) . .
C13C C14C C15C C16C 1.7(12) . .
C12C N11C C16C C15C -0.1(9) . .
Ni1 N11C C16C C15C 177.0(5) . .
C12C N11C C16C C23C 179.3(5) . .
Ni1 N11C C16C C23C -3.6(6) . .
C14C C15C C16C N11C -0.8(10) . .
C14C C15C C16C C23C 179.8(7) . .
C25C N21C N22C C23C -1.7(6) . .
C26C N21C N22C C23C -177.7(5) . .
C25C N21C N22C Ni1 -171.5(5) . .
C26C N21C N22C Ni1 12.4(8) . .
N11C Ni1 N22C C23C 1.7(4) . .
N11A Ni1 N22C C23C -89.3(4) . .
N11B Ni1 N22C C23C 94.2(4) . .
N22B Ni1 N22C C23C 172.9(4) . .
N22A Ni1 N22C C23C -40.2(9) . .
N11C Ni1 N22C N21C 171.0(6) . .
N11A Ni1 N22C N21C 80.1(5) . .
N11B Ni1 N22C N21C -96.5(5) . .
N22B Ni1 N22C N21C -17.8(5) . .
N22A Ni1 N22C N21C 129.1(7) . .
N21C N22C C23C C24C 3.3(7) . .
Ni1 N22C C23C C24C 176.3(5) . .
N21C N22C C23C C16C -177.2(5) . .
Ni1 N22C C23C C16C -4.2(6) . .
N11C C16C C23C N22C 5.3(8) . .
C15C C16C C23C N22C -175.3(6) . .
N11C C16C C23C C24C -175.3(6) . .
C15C C16C C23C C24C 4.2(11) . .
N22C C23C C24C C25C -3.6(8) . .
C16C C23C C24C C25C 176.9(7) . .
C23C C24C C25C N21C 2.4(9) . .
N22C N21C C25C C24C -0.6(8) . .
C26C N21C C25C C24C 175.2(6) . .
C25C N21C C26C C51C -91.3(7) . .
N22C N21C C26C C51C 84.0(6) . .
N21C C26C C51C C52C 4.3(7) . .
N21C C26C C51C C56C -177.1(5) . .
C56C C51C C52C C52B -1.0(8) . 21_545
C26C C51C C52C C52B 177.6(5) . 21_545
C52C C51C C56C C56B 0.7(9) . 21_545
C26C C51C C56C C56B -178.0(5) . 21_545
N11D Ni2 N11D C16D 4.7(4) 2_645 .
N11D Ni2 N11D C16D -87.1(3) 3_765 .
N42A Ni2 N11D C16D 83.0(4) . .
N42A Ni2 N11D C16D -104.8(9) 2_645 .
N42A Ni2 N11D C16D -178.5(4) 3_765 .
N11D Ni2 N11D C12D 177.6(3) 2_645 .
N11D Ni2 N11D C12D 85.8(4) 3_765 .
N42A Ni2 N11D C12D -104.1(3) . .
N42A Ni2 N11D C12D 68.1(10) 2_645 .
N42A Ni2 N11D C12D -5.6(3) 3_765 .
C16D N11D C12D C13D 0.9(7) . .
Ni2 N11D C12D C13D -172.7(4) . .
C16D N11D C12D C43A -179.4(4) . 3_765
Ni2 N11D C12D C43A 7.0(5) . 3_765
N11D C12D C13D C14D 0.3(8) . .
C43A C12D C13D C14D -179.4(5) 3_765 .
C12D C13D C14D C15D -0.7(8) . .
C13D C14D C15D C16D 0.0(9) . .
C12D N11D C16D C15D -1.7(8) . .
Ni2 N11D C16D C15D 171.0(4) . .
C14D C15D C16D N11D 1.3(9) . .
