#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:40:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179454 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/51/4335165.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_4335165
loop_
_publ_author_name
'David Schweinfurth'
'J. Krzystek'
'Igor Schapiro'
'Serhiy Demeshko'
'Johannes Klein'
'Joshua Telser'
'Andrew Ozarowski'
'Cheng-Yong Su'
'Franc Meyer'
'Mihail Atanasov'
'Frank Neese'
'Biprajit Sarkar'
_publ_section_title
;
 Electronic Structures of Octahedral Ni(II) Complexes with "Click" Derived
 Triazole Ligands: A Combined Structural, Magnetometric, Spectroscopic,
 and Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6880
_journal_page_last               6892
_journal_paper_doi               10.1021/ic3026123
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C57 H66 B2 F8 N12 Ni'
_chemical_formula_weight         1151.55
_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                 105.320(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.564(5)
_cell_length_b                   15.4972(17)
_cell_length_c                   18.9103(19)
_cell_measurement_temperature    100(2)
_cell_volume                     12313(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  KappaCCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_av_sigmaI/netI    0.1727
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29659
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.9201
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         10743
_refine_ls_number_restraints     1014
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1979
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2423
_reflns_number_gt                5060
_reflns_number_total             10743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3026123_si_001.cif
_cod_data_source_block           ni
_cod_database_code               4335165
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 0.89863(2) 0.23561(5) 0.88046(4) 0.0278(3) Uani 1 1 d . . .
N13 N 0.89564(13) 0.1418(3) 0.8047(3) 0.0308(13) Uani 1 1 d U . .
C8 C 0.94492(17) 0.2647(5) 0.7089(4) 0.0482(19) Uani 1 1 d U . .
H8A H 0.9474 0.2273 0.6710 0.058 Uiso 1 1 calc R . .
N14 N 0.89500(13) 0.4014(3) 0.9686(3) 0.0367(14) Uani 1 1 d U . .
C9 C 0.92688(16) 0.2404(4) 0.7557(4) 0.0364(16) Uani 1 1 d U . .
N15 N 0.88353(14) 0.0398(3) 0.7277(3) 0.0392(15) Uani 1 1 d U . .
N16 N 0.91426(14) 0.4361(3) 1.0302(3) 0.0358(14) Uani 1 1 d U . .
N17 N 0.90893(13) 0.3292(3) 0.9585(3) 0.0309(13) Uani 1 1 d U . .
N18 N 0.92356(13) 0.2919(3) 0.8111(3) 0.0342(14) Uani 1 1 d U . .
N19 N 0.87973(14) 0.0683(3) 0.7918(3) 0.0374(14) Uani 1 1 d U . .
N20 N 0.85565(13) 0.2942(3) 0.8313(3) 0.0308(13) Uani 1 1 d U . .
N21 N 0.84644(13) 0.3607(3) 0.7872(3) 0.0360(14) Uani 1 1 d U . .
N22 N 0.86816(13) 0.1695(3) 0.9287(3) 0.0361(14) Uani 1 1 d U . .
C2 C 0.95533(15) 0.2423(4) 1.0063(3) 0.0309(15) Uani 1 1 d U . .
C3 C 0.98528(16) 0.2262(5) 1.0519(4) 0.0402(17) Uani 1 1 d U . .
H3A H 0.9939 0.2618 1.0933 0.048 Uiso 1 1 calc R . .
C13 C 0.86620(19) -0.0353(4) 0.6957(4) 0.050(2) Uani 1 1 d U . .
C4 C 1.00233(17) 0.1576(5) 1.0362(4) 0.0411(18) Uani 1 1 d U . .
H4A H 1.0230 0.1452 1.0665 0.049 Uiso 1 1 calc R . .
C10 C 0.93752(17) 0.3687(4) 0.8185(4) 0.0416(18) Uani 1 1 d U . .
H10A H 0.9349 0.4056 0.8566 0.050 Uiso 1 1 calc R . .
C5 C 0.93629(15) 0.3176(4) 1.0118(3) 0.0295(15) Uani 1 1 d U . .
C11 C 0.95569(18) 0.3977(5) 0.7734(4) 0.048(2) Uani 1 1 d U . .
H11A H 0.9654 0.4530 0.7802 0.058 Uiso 1 1 calc R . .
N23 N 0.94216(12) 0.1906(3) 0.9487(3) 0.0296(13) Uani 1 1 d U . .
C12 C 0.90920(16) 0.1597(4) 0.7503(4) 0.0325(16) Uani 1 1 d U . .
C6 C 0.98924(18) 0.1079(4) 0.9771(4) 0.0422(18) Uani 1 1 d U . .
H6A H 1.0011 0.0617 0.9642 0.051 Uiso 1 1 calc R . .
C14 C 0.83175(16) 0.2687(5) 0.8595(4) 0.0371(16) Uani 1 1 d U . .
C17 C 0.9037(2) 0.6710(5) 1.0406(4) 0.054(2) Uani 1 1 d U . .
H17A H 0.9094 0.7231 1.0206 0.065 Uiso 1 1 calc R . .
C18 C 0.91576(19) 0.5925(5) 1.0237(4) 0.047(2) Uani 1 1 d U . .
N24 N 0.81625(14) 0.3771(4) 0.7885(3) 0.0400(15) Uani 1 1 d U . .
C19 C 0.9396(2) 0.5863(5) 0.9785(4) 0.056(2) Uani 1 1 d U . .
H19A H 0.9386 0.5266 0.9579 0.067 Uiso 1 1 calc R . .
C16 C 0.80642(18) 0.3213(5) 0.8318(4) 0.0440(19) Uani 1 1 d U . .
H16A H 0.7861 0.3189 0.8413 0.053 Uiso 1 1 calc R . .
C20 C 0.90543(17) 0.5193(4) 1.0536(4) 0.0383(17) Uani 1 1 d U . .
C21 C 0.95869(16) 0.1244(4) 0.9354(4) 0.0339(16) Uani 1 1 d U . .
H21A H 0.9493 0.0868 0.8959 0.041 Uiso 1 1 calc R . .
C22 C 0.8757(2) 0.4390(5) 1.1331(5) 0.057(2) Uani 1 1 d U . .
H22A H 0.8854 0.3890 1.1137 0.068 Uiso 1 1 calc R . .
C53 C 0.9727(2) 0.6020(5) 1.0246(5) 0.060(2) Uani 1 1 d U . .
H53C H 0.9876 0.5979 0.9941 0.073 Uiso 1 1 calc R . .
H53B H 0.9781 0.5587 1.0637 0.073 Uiso 1 1 calc R . .
H53A H 0.9740 0.6597 1.0464 0.073 Uiso 1 1 calc R . .
C24 C 0.87491(18) 0.0972(5) 0.9692(4) 0.0448(19) Uani 1 1 d U . .
H24A H 0.8961 0.0762 0.9816 0.054 Uiso 1 1 calc R . .
C25 C 0.87540(18) 0.6005(5) 1.1171(4) 0.0452(19) Uani 1 1 d U . .
H25A H 0.8623 0.6049 1.1500 0.054 Uiso 1 1 calc R . .
C26 C 0.93941(17) 0.3865(4) 1.0589(4) 0.0360(17) Uani 1 1 d U . .
H26A H 0.9559 0.3965 1.1023 0.043 Uiso 1 1 calc R . .
C27 C 0.88588(19) 0.5201(5) 1.1012(4) 0.0449(19) Uani 1 1 d U . .
C28 C 0.83774(18) 0.1958(5) 0.9098(4) 0.0476(19) Uani 1 1 d U . .
C29 C 0.8838(2) 0.6736(5) 1.0858(4) 0.055(2) Uani 1 1 d U . .
H29A H 0.8755 0.7276 1.0958 0.066 Uiso 1 1 calc R . .
C30 C 0.7656(2) 0.4999(6) 0.6369(5) 0.069(3) Uani 1 1 d U . .
H30A H 0.7524 0.4911 0.5888 0.083 Uiso 1 1 calc R . .
C31 C 0.79896(18) 0.4479(5) 0.7458(4) 0.048(2) Uani 1 1 d U . .
C35 C 0.78088(19) 0.4312(5) 0.6761(5) 0.057(2) Uani 1 1 d U . .
C36 C 0.8028(2) 0.5292(5) 0.7777(5) 0.060(2) Uani 1 1 d U . .
C37 C 0.8233(3) 0.5447(7) 0.8560(6) 0.088(3) Uani 1 1 d U . .
H37A H 0.8404 0.5000 0.8690 0.106 Uiso 1 1 calc R . .
C38 C 0.90119(18) 0.0932(5) 0.7001(4) 0.0429(19) Uani 1 1 d U . .
H38A H 0.9071 0.0870 0.6554 0.051 Uiso 1 1 calc R . .
C39 C 0.8330(2) -0.0299(5) 0.6747(5) 0.066(2) Uani 1 1 d U . .
C40 C 0.8824(2) -0.1118(5) 0.6902(5) 0.067(2) Uani 1 1 d U . .
C41 C 0.7769(2) 0.3395(5) 0.6434(5) 0.068(2) Uani 1 1 d U . .
H41A H 0.7933 0.3014 0.6758 0.082 Uiso 1 1 calc R . .
C42 C 0.9591(2) 0.3441(6) 0.7189(5) 0.057(2) Uani 1 1 d U . .
H42A H 0.9716 0.3621 0.6873 0.069 Uiso 1 1 calc R . .
C43 C 0.7931(2) 0.0775(5) 0.6019(5) 0.077(3) Uani 1 1 d U . .
H43C H 0.7825 0.1324 0.6054 0.092 Uiso 1 1 calc R . .
H43B H 0.7771 0.0320 0.5863 0.092 Uiso 1 1 calc R . .
H43A H 0.8056 0.0828 0.5659 0.092 Uiso 1 1 calc R . .
C44 C 0.9319(2) 0.6507(6) 0.9140(5) 0.075(3) Uani 1 1 d U . .
H44C H 0.9478 0.6453 0.8861 0.089 Uiso 1 1 calc R . .
H44B H 0.9322 0.7096 0.9331 0.089 Uiso 1 1 calc R . .
H44A H 0.9107 0.6381 0.8820 0.089 Uiso 1 1 calc R . .
C45 C 0.9187(3) -0.1157(7) 0.7163(5) 0.084(3) Uani 1 1 d U . .
H45A H 0.9276 -0.0558 0.7222 0.101 Uiso 1 1 calc R . .
C46 C 0.8526(2) 0.0528(6) 0.9932(5) 0.080(3) Uani 1 1 d U . .
H46A H 0.8581 0.0008 1.0201 0.096 Uiso 1 1 calc R . .
C47 C 0.8143(2) 0.1552(6) 0.9330(6) 0.083(3) Uani 1 1 d U . .
H47A H 0.7930 0.1758 0.9182 0.100 Uiso 1 1 calc R . .
C48 C 0.7869(2) 0.5960(6) 0.7340(6) 0.072(3) Uani 1 1 d U . .
H48A H 0.7887 0.6530 0.7531 0.086 Uiso 1 1 calc R . .
C49 C 0.8153(2) 0.0542(5) 0.6770(5) 0.067(2) Uani 1 1 d U . .
H49A H 0.8315 0.1012 0.6912 0.080 Uiso 1 1 calc R . .
C50 C 0.8869(3) 0.4359(6) 1.2147(5) 0.090(3) Uani 1 1 d U . .
H50C H 0.8775 0.4839 1.2356 0.108 Uiso 1 1 calc R . .
H50B H 0.9102 0.4408 1.2299 0.108 Uiso 1 1 calc R . .
H50A H 0.8805 0.3811 1.2323 0.108 Uiso 1 1 calc R . .
C51 C 0.8164(3) -0.1049(6) 0.6513(7) 0.105(4) Uani 1 1 d U . .
H51A H 0.7938 -0.1039 0.6402 0.126 Uiso 1 1 calc R . .
C52 C 0.7816(2) 0.3366(6) 0.5683(5) 0.079(3) Uani 1 1 d U . .
H52C H 0.7786 0.2773 0.5497 0.095 Uiso 1 1 calc R . .
H52B H 0.8032 0.3560 0.5699 0.095 Uiso 1 1 calc R . .
H52A H 0.7660 0.3745 0.5359 0.095 Uiso 1 1 calc R . .
C54 C 0.7691(2) 0.5819(6) 0.6661(6) 0.073(3) Uani 1 1 d U . .
H54A H 0.7588 0.6290 0.6374 0.087 Uiso 1 1 calc R . .
C55 C 0.7438(2) 0.3046(6) 0.6424(6) 0.085(3) Uani 1 1 d U . .
H55C H 0.7411 0.2468 0.6206 0.102 Uiso 1 1 calc R . .
H55B H 0.7274 0.3431 0.6133 0.102 Uiso 1 1 calc R . .
H55A H 0.7417 0.3016 0.6927 0.102 Uiso 1 1 calc R . .
C56 C 0.8640(3) -0.1837(5) 0.6640(6) 0.093(3) Uani 1 1 d U . .
H56A H 0.8742 -0.2369 0.6598 0.112 Uiso 1 1 calc R . .
C57 C 0.7972(2) 0.0491(6) 0.7360(6) 0.087(3) Uani 1 1 d U . .
H57C H 0.7859 0.1035 0.7373 0.104 Uiso 1 1 calc R . .
H57B H 0.8123 0.0390 0.7838 0.104 Uiso 1 1 calc R . .
H57A H 0.7819 0.0016 0.7247 0.104 Uiso 1 1 calc R . .
C58 C 0.9328(3) -0.1647(8) 0.6666(6) 0.106(3) Uani 1 1 d U . .
H58C H 0.9560 -0.1653 0.6858 0.127 Uiso 1 1 calc R . .
H58B H 0.9270 -0.1376 0.6181 0.127 Uiso 1 1 calc R . .
H58A H 0.9247 -0.2240 0.6627 0.127 Uiso 1 1 calc R . .
C59 C 0.8311(3) -0.1799(6) 0.6437(7) 0.118(4) Uani 1 1 d U . .
H59A H 0.8189 -0.2295 0.6246 0.142 Uiso 1 1 calc R . .
C60 C 0.8384(3) 0.6350(7) 0.8647(6) 0.107(3) Uani 1 1 d U . .
H60C H 0.8512 0.6428 0.9154 0.129 Uiso 1 1 calc R . .
H60B H 0.8215 0.6788 0.8530 0.129 Uiso 1 1 calc R . .
H60A H 0.8520 0.6411 0.8313 0.129 Uiso 1 1 calc R . .
C61 C 0.8414(3) 0.4273(7) 1.1103(7) 0.100(3) Uani 1 1 d U . .
H61C H 0.8310 0.4761 1.1275 0.120 Uiso 1 1 calc R . .
H61B H 0.8357 0.3737 1.1313 0.120 Uiso 1 1 calc R . .
H61A H 0.8342 0.4242 1.0567 0.120 Uiso 1 1 calc R . .
C62 C 0.8026(3) 0.5386(8) 0.9081(6) 0.114(4) Uani 1 1 d U . .
H62C H 0.8155 0.5486 0.9583 0.137 Uiso 1 1 calc R . .
H62B H 0.7930 0.4811 0.9047 0.137 Uiso 1 1 calc R . .
H62A H 0.7857 0.5822 0.8953 0.137 Uiso 1 1 calc R . .
C63 C 0.9286(3) -0.1625(9) 0.7884(7) 0.127(4) Uani 1 1 d U . .
H63C H 0.9519 -0.1648 0.8051 0.153 Uiso 1 1 calc R . .
H63B H 0.9200 -0.2214 0.7822 0.153 Uiso 1 1 calc R . .
H63A H 0.9203 -0.1320 0.8248 0.153 Uiso 1 1 calc R . .
C68 C 0.8218(2) 0.0839(7) 0.9781(6) 0.089(3) Uani 1 1 d U . .
H68A H 0.8064 0.0572 0.9981 0.107 Uiso 1 1 calc R . .
B2 B 0.7612(3) 0.3030(8) 0.9742(7) 0.076(3) Uani 0.50 1 d PDU A -1
F5 F 0.74874(17) 0.2821(5) 0.8998(4) 0.058(2) Uani 0.50 1 d PDU A -1
F6 F 0.79370(18) 0.3159(6) 0.9898(5) 0.068(3) Uani 0.50 1 d PDU A -1
F7 F 0.7471(2) 0.3774(6) 0.9893(4) 0.074(3) Uani 0.50 1 d PDU A -1
F8 F 0.7555(3) 0.2354(8) 1.0174(6) 0.121(4) Uani 0.50 1 d PDU A -1
B3 B 1.0000 0.3890(6) 1.2500 0.047(3) Uani 1 2 d SDU . .
F9 F 0.9892(2) 0.4526(5) 1.1997(4) 0.042(2) Uani 0.50 1 d PDU . .
F10 F 0.9936(2) 0.3973(7) 1.3144(4) 0.063(3) Uani 0.50 1 d PDU . .
F11 F 1.03497(17) 0.3943(5) 1.2655(5) 0.057(2) Uani 0.50 1 d PDU . .
F12 F 0.9939(3) 0.3097(5) 1.2174(4) 0.074(3) Uani 0.50 1 d PDU . .
B1 B 1.0713(2) 0.0910(6) 0.9696(5) 0.063(2) Uani 1 1 d DU B 1
F1 F 1.10202(12) 0.1108(3) 0.9689(3) 0.0730(14) Uani 1 1 d DU B 1
F2 F 1.0508(3) 0.1560(6) 0.9411(5) 0.061(2) Uani 0.778(6) 1 d PDU B 1
F3 F 1.06917(15) 0.0669(4) 1.0385(3) 0.0633(18) Uani 0.778(6) 1 d PDU B 1
F4 F 1.06450(17) 0.0166(4) 0.9250(4) 0.078(2) Uani 0.778(6) 1 d PDU B 1
F2' F 1.0522(11) 0.139(2) 0.9189(14) 0.059(6) Uani 0.222(6) 1 d PDU B 2
F3' F 1.0752(5) 0.1531(14) 1.0389(11) 0.074(5) Uani 0.222(6) 1 d PDU B 2
F4' F 1.0612(6) 0.0223(13) 0.9938(14) 0.071(4) Uani 0.222(6) 1 d PDU B 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'
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
N13 Ni1 N17 171.2(2) . .
N13 Ni1 N20 96.6(2) . .
N17 Ni1 N20 90.8(2) . .
N13 Ni1 N22 91.6(2) . .
N17 Ni1 N22 94.4(2) . .
N20 Ni1 N22 78.8(2) . .
N13 Ni1 N18 78.6(2) . .
N17 Ni1 N18 96.1(2) . .
N20 Ni1 N18 95.3(2) . .
N22 Ni1 N18 168.0(2) . .
N13 Ni1 N23 94.3(2) . .
N17 Ni1 N23 78.6(2) . .
N20 Ni1 N23 168.7(2) . .
N22 Ni1 N23 98.3(2) . .
N18 Ni1 N23 89.5(2) . .
N19 N13 C12 110.5(5) . .
N19 N13 Ni1 133.1(4) . .
C12 N13 Ni1 115.8(4) . .
C42 C8 C9 118.1(8) . .
C42 C8 H8A 121.0 . .
C9 C8 H8A 121.0 . .
N17 N14 N16 105.0(5) . .
N18 C9 C8 122.0(7) . .
N18 C9 C12 113.4(6) . .
C8 C9 C12 124.6(7) . .
C38 N15 N19 112.0(5) . .
C38 N15 C13 129.5(6) . .
N19 N15 C13 118.2(6) . .
C26 N16 N14 112.2(5) . .
C26 N16 C20 130.3(6) . .
N14 N16 C20 117.5(5) . .
N14 N17 C5 110.8(5) . .
N14 N17 Ni1 133.9(4) . .
C5 N17 Ni1 115.4(4) . .
C10 N18 C9 118.1(6) . .
C10 N18 Ni1 127.2(5) . .
C9 N18 Ni1 114.6(4) . .
N13 N19 N15 105.4(5) . .
N21 N20 C14 110.0(5) . .
N21 N20 Ni1 135.6(5) . .
C14 N20 Ni1 113.3(4) . .
N20 N21 N24 105.7(5) . .
C28 N22 C24 117.2(6) . .
C28 N22 Ni1 115.8(5) . .
C24 N22 Ni1 126.4(5) . .
N23 C2 C3 121.7(6) . .
N23 C2 C5 113.9(6) . .
C3 C2 C5 124.2(6) . .
C4 C3 C2 118.7(7) . .
C4 C3 H3A 120.7 . .
C2 C3 H3A 120.7 . .
C39 C13 C40 122.3(7) . .
C39 C13 N15 117.5(6) . .
C40 C13 N15 120.1(7) . .
C6 C4 C3 119.0(7) . .
C6 C4 H4A 120.5 . .
C3 C4 H4A 120.5 . .
N18 C10 C11 123.2(7) . .
N18 C10 H10A 118.4 . .
C11 C10 H10A 118.4 . .
N17 C5 C26 107.3(6) . .
N17 C5 C2 117.4(6) . .
C26 C5 C2 135.3(6) . .
C42 C11 C10 117.6(7) . .
C42 C11 H11A 121.2 . .
C10 C11 H11A 121.2 . .
C21 N23 C2 118.7(6) . .
C21 N23 Ni1 126.1(4) . .
C2 N23 Ni1 114.7(4) . .
N13 C12 C38 106.9(6) . .
N13 C12 C9 117.0(6) . .
C38 C12 C9 136.1(7) . .
C4 C6 C21 119.9(7) . .
C4 C6 H6A 120.0 . .
C21 C6 H6A 120.0 . .
N20 C14 C16 107.7(6) . .
N20 C14 C28 117.5(6) . .
C16 C14 C28 134.8(7) . .
C29 C17 C18 120.4(8) . .
C29 C17 H17A 119.8 . .
C18 C17 H17A 119.8 . .
C20 C18 C17 115.9(7) . .
C20 C18 C19 121.4(7) . .
C17 C18 C19 122.7(7) . .
C16 N24 N21 111.2(6) . .
C16 N24 C31 128.9(6) . .
N21 N24 C31 119.9(6) . .
C53 C19 C18 111.1(7) . .
C53 C19 C44 109.4(7) . .
C18 C19 C44 111.5(7) . .
C53 C19 H19A 108.3 . .
C18 C19 H19A 108.3 . .
C44 C19 H19A 108.3 . .
N24 C16 C14 105.4(6) . .
N24 C16 H16A 127.3 . .
C14 C16 H16A 127.3 . .
C27 C20 C18 125.0(7) . .
C27 C20 N16 117.5(6) . .
C18 C20 N16 117.4(7) . .
N23 C21 C6 121.9(7) . .
N23 C21 H21A 119.0 . .
C6 C21 H21A 119.0 . .
C61 C22 C50 109.5(9) . .
C61 C22 C27 112.0(8) . .
C50 C22 C27 112.8(7) . .
C61 C22 H22A 107.4 . .
C50 C22 H22A 107.4 . .
C27 C22 H22A 107.4 . .
C19 C53 H53C 109.5 . .
C19 C53 H53B 109.5 . .
H53C C53 H53B 109.5 . .
C19 C53 H53A 109.5 . .
H53C C53 H53A 109.5 . .
H53B C53 H53A 109.5 . .
N22 C24 C46 122.8(7) . .
N22 C24 H24A 118.6 . .
C46 C24 H24A 118.6 . .
C29 C25 C27 120.5(8) . .
C29 C25 H25A 119.8 . .
C27 C25 H25A 119.8 . .
N16 C26 C5 104.8(6) . .
N16 C26 H26A 127.6 . .
C5 C26 H26A 127.6 . .
C25 C27 C20 116.1(7) . .
C25 C27 C22 120.8(7) . .
C20 C27 C22 123.0(7) . .
N22 C28 C47 122.9(7) . .
N22 C28 C14 113.9(7) . .
C47 C28 C14 123.2(7) . .
C25 C29 C17 122.0(8) . .
C25 C29 H29A 119.0 . .
C17 C29 H29A 119.0 . .
C35 C30 C54 121.0(8) . .
C35 C30 H30A 119.5 . .
C54 C30 H30A 119.5 . .
C35 C31 C36 124.2(7) . .
C35 C31 N24 118.4(7) . .
C36 C31 N24 117.3(7) . .
C30 C35 C31 116.6(8) . .
C30 C35 C41 121.0(8) . .
C31 C35 C41 122.4(7) . .
C31 C36 C48 115.7(8) . .
C31 C36 C37 122.3(7) . .
C48 C36 C37 122.0(8) . .
C62 C37 C36 109.1(9) . .
C62 C37 C60 107.5(9) . .
C36 C37 C60 111.7(9) . .
C62 C37 H37A 109.5 . .
C36 C37 H37A 109.5 . .
C60 C37 H37A 109.5 . .
N15 C38 C12 105.1(7) . .
N15 C38 H38A 127.4 . .
C12 C38 H38A 127.4 . .
C51 C39 C13 117.1(8) . .
C51 C39 C49 120.3(9) . .
C13 C39 C49 122.6(7) . .
C56 C40 C13 117.0(9) . .
C56 C40 C45 122.4(8) . .
C13 C40 C45 120.5(8) . .
C52 C41 C55 110.0(8) . .
C52 C41 C35 112.5(7) . .
C55 C41 C35 109.5(8) . .
C52 C41 H41A 108.2 . .
C55 C41 H41A 108.2 . .
C35 C41 H41A 108.2 . .
C11 C42 C8 121.1(8) . .
C11 C42 H42A 119.5 . .
C8 C42 H42A 119.5 . .
C49 C43 H43C 109.5 . .
C49 C43 H43B 109.5 . .
H43C C43 H43B 109.5 . .
C49 C43 H43A 109.5 . .
H43C C43 H43A 109.5 . .
H43B C43 H43A 109.5 . .
C19 C44 H44C 109.5 . .
C19 C44 H44B 109.5 . .
H44C C44 H44B 109.5 . .
C19 C44 H44A 109.5 . .
H44C C44 H44A 109.5 . .
H44B C44 H44A 109.5 . .
C58 C45 C63 105.3(9) . .
C58 C45 C40 112.7(9) . .
C63 C45 C40 109.6(10) . .
C58 C45 H45A 109.7 . .
C63 C45 H45A 109.7 . .
C40 C45 H45A 109.7 . .
C24 C46 C68 119.6(8) . .
C24 C46 H46A 120.2 . .
C68 C46 H46A 120.2 . .
C28 C47 C68 119.5(8) . .
C28 C47 H47A 120.3 . .
C68 C47 H47A 120.3 . .
C54 C48 C36 121.6(9) . .
C54 C48 H48A 119.2 . .
C36 C48 H48A 119.2 . .
C39 C49 C57 109.8(8) . .
C39 C49 C43 112.1(7) . .
C57 C49 C43 111.6(8) . .
C39 C49 H49A 107.7 . .
C57 C49 H49A 107.7 . .
C43 C49 H49A 107.7 . .
C22 C50 H50C 109.5 . .
C22 C50 H50B 109.5 . .
H50C C50 H50B 109.5 . .
C22 C50 H50A 109.5 . .
H50C C50 H50A 109.5 . .
H50B C50 H50A 109.5 . .
C59 C51 C39 122.4(11) . .
C59 C51 H51A 118.8 . .
C39 C51 H51A 118.8 . .
C41 C52 H52C 109.5 . .
C41 C52 H52B 109.5 . .
H52C C52 H52B 109.5 . .
C41 C52 H52A 109.5 . .
H52C C52 H52A 109.5 . .
H52B C52 H52A 109.5 . .
C48 C54 C30 120.9(8) . .
C48 C54 H54A 119.6 . .
C30 C54 H54A 119.6 . .
C41 C55 H55C 109.5 . .
C41 C55 H55B 109.5 . .
H55C C55 H55B 109.5 . .
C41 C55 H55A 109.5 . .
H55C C55 H55A 109.5 . .
H55B C55 H55A 109.5 . .
C59 C56 C40 121.6(9) . .
C59 C56 H56A 119.2 . .
C40 C56 H56A 119.2 . .
C49 C57 H57C 109.5 . .
C49 C57 H57B 109.5 . .
H57C C57 H57B 109.5 . .
C49 C57 H57A 109.5 . .
H57C C57 H57A 109.5 . .
H57B C57 H57A 109.5 . .
C45 C58 H58C 109.5 . .
C45 C58 H58B 109.5 . .
H58C C58 H58B 109.5 . .
C45 C58 H58A 109.5 . .
H58C C58 H58A 109.5 . .
H58B C58 H58A 109.5 . .
C51 C59 C56 119.5(9) . .
C51 C59 H59A 120.3 . .
C56 C59 H59A 120.3 . .
C37 C60 H60C 109.5 . .
C37 C60 H60B 109.5 . .
H60C C60 H60B 109.5 . .
C37 C60 H60A 109.5 . .
H60C C60 H60A 109.5 . .
H60B C60 H60A 109.5 . .
C22 C61 H61C 109.5 . .
C22 C61 H61B 109.5 . .
H61C C61 H61B 109.5 . .
C22 C61 H61A 109.5 . .
H61C C61 H61A 109.5 . .
H61B C61 H61A 109.5 . .
C37 C62 H62C 109.5 . .
C37 C62 H62B 109.5 . .
H62C C62 H62B 109.5 . .
C37 C62 H62A 109.5 . .
H62C C62 H62A 109.5 . .
H62B C62 H62A 109.5 . .
C45 C63 H63C 109.5 . .
C45 C63 H63B 109.5 . .
H63C C63 H63B 109.5 . .
C45 C63 H63A 109.5 . .
H63C C63 H63A 109.5 . .
H63B C63 H63A 109.5 . .
C46 C68 C47 117.7(9) . .
C46 C68 H68A 121.1 . .
C47 C68 H68A 121.1 . .
F7 B2 F6 109.0(10) . .
F7 B2 F8 110.6(10) . .
F6 B2 F8 108.4(10) . .
F7 B2 F5 108.9(9) . .
F6 B2 F5 110.5(10) . .
F8 B2 F5 109.4(10) . .
F10 B3 F10 168.8(12) 2_757 .
F10 B3 F9 116.8(8) 2_757 2_757
F10 B3 F9 53.7(5) . 2_757
F10 B3 F9 53.7(5) 2_757 .
F10 B3 F9 116.8(8) . .
F9 B3 F9 87.5(8) 2_757 .
F10 B3 F12 74.8(6) 2_757 .
F10 B3 F12 115.9(8) . .
F9 B3 F12 162.3(7) 2_757 .
F9 B3 F12 110.1(5) . .
F10 B3 F12 115.9(8) 2_757 2_757
F10 B3 F12 74.8(6) . 2_757
F9 B3 F12 110.1(5) 2_757 2_757
F9 B3 F12 162.3(7) . 2_757
F12 B3 F12 52.3(8) . 2_757
F10 B3 F11 73.7(5) 2_757 .
F10 B3 F11 105.6(5) . .
F9 B3 F11 70.9(5) 2_757 .
F9 B3 F11 104.3(6) . .
F12 B3 F11 102.1(7) . .
F12 B3 F11 83.8(7) 2_757 .
F10 B3 F11 105.6(5) 2_757 2_757
F10 B3 F11 73.7(5) . 2_757
F9 B3 F11 104.3(6) 2_757 2_757
F9 B3 F11 70.9(5) . 2_757
F12 B3 F11 83.8(7) . 2_757
F12 B3 F11 102.1(7) 2_757 2_757
F11 B3 F11 173.6(10) . 2_757
F10 F9 B3 61.6(5) 2_757 .
F10 F9 F11 101.5(7) 2_757 2_757
B3 F9 F11 57.7(4) . 2_757
F9 F10 B3 64.8(6) 2_757 .
F9 F10 F12 102.5(7) 2_757 2_757
B3 F10 F12 53.8(5) . 2_757
F9 F10 F11 100.1(7) 2_757 2_757
B3 F10 F11 57.2(4) . 2_757
F12 F10 F11 83.5(6) 2_757 2_757
B3 F11 F9 51.4(4) . 2_757
B3 F11 F10 49.1(4) . 2_757
F9 F11 F10 86.9(5) 2_757 2_757
F12 F12 B3 63.8(4) 2_757 .
F12 F12 F10 105.9(7) 2_757 2_757
B3 F12 F10 51.4(4) . 2_757
F2 B1 F1 111.7(8) . .
F2 B1 F3 111.9(8) . .
F1 B1 F3 112.2(7) . .
F2 B1 F4 110.8(8) . .
F1 B1 F4 103.1(7) . .
F3 B1 F4 106.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N13 2.021(5) .
Ni1 N17 2.033(5) .
Ni1 N20 2.068(5) .
Ni1 N22 2.070(6) .
Ni1 N18 2.101(6) .
Ni1 N23 2.111(5) .
N13 N19 1.323(7) .
N13 C12 1.343(8) .
C8 C42 1.368(11) .
C8 C9 1.380(9) .
C8 H8A 0.9500 .
N14 N17 1.311(7) .
N14 N16 1.355(7) .
C9 N18 1.355(8) .
C9 C12 1.459(9) .
N15 C38 1.327(9) .
N15 N19 1.340(7) .
N15 C13 1.432(9) .
N16 C26 1.331(8) .
N16 C20 1.449(8) .
N17 C5 1.355(8) .
N18 C10 1.327(8) .
N20 N21 1.320(7) .
N20 C14 1.349(8) .
N21 N24 1.346(7) .
N22 C28 1.342(9) .
N22 C24 1.344(8) .
C2 N23 1.352(8) .
C2 C3 1.383(9) .
C2 C5 1.452(9) .
C3 C4 1.373(10) .
C3 H3A 0.9500 .
C13 C39 1.397(11) .
C13 C40 1.397(10) .
C4 C6 1.354(10) .
C4 H4A 0.9500 .
C10 C11 1.382(10) .
C10 H10A 0.9500 .
C5 C26 1.372(9) .
C11 C42 1.363(11) .
C11 H11A 0.9500 .
N23 C21 1.316(8) .
C12 C38 1.382(9) .
C6 C21 1.380(9) .
C6 H6A 0.9500 .
C14 C16 1.361(9) .
C14 C28 1.455(10) .
C17 C29 1.372(11) .
C17 C18 1.395(10) .
C17 H17A 0.9500 .
C18 C20 1.393(10) .
C18 C19 1.512(11) .
N24 C16 1.336(9) .
N24 C31 1.450(8) .
C19 C53 1.495(11) .
C19 C44 1.542(11) .
C19 H19A 1.0000 .
C16 H16A 0.9500 .
C20 C27 1.394(10) .
C21 H21A 0.9500 .
C22 C61 1.453(12) .
C22 C50 1.492(12) .
C22 C27 1.511(11) .
C22 H22A 1.0000 .
C53 H53C 0.9800 .
C53 H53B 0.9800 .
C53 H53A 0.9800 .
C24 C46 1.364(10) .
C24 H24A 0.9500 .
C25 C29 1.372(11) .
C25 C27 1.386(10) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C28 C47 1.366(11) .
C29 H29A 0.9500 .
C30 C35 1.366(10) .
C30 C54 1.377(12) .
C30 H30A 0.9500 .
C31 C35 1.370(10) .
C31 C36 1.389(11) .
C35 C41 1.541(11) .
C36 C48 1.389(11) .
C36 C37 1.532(12) .
C37 C62 1.503(14) .
C37 C60 1.537(14) .
C37 H37A 1.0000 .
C38 H38A 0.9500 .
C39 C51 1.380(11) .
C39 C49 1.521(11) .
C40 C56 1.385(12) .
C40 C45 1.531(13) .
C41 C52 1.486(12) .
C41 C55 1.537(12) .
C41 H41A 1.0000 .
C42 H42A 0.9500 .
C43 C49 1.535(12) .
C43 H43C 0.9800 .
C43 H43B 0.9800 .
C43 H43A 0.9800 .
C44 H44C 0.9800 .
C44 H44B 0.9800 .
C44 H44A 0.9800 .
C45 C58 1.463(12) .
C45 C63 1.503(14) .
C45 H45A 1.0000 .
C46 C68 1.380(12) .
C46 H46A 0.9500 .
C47 C68 1.381(12) .
C47 H47A 0.9500 .
C48 C54 1.330(12) .
C48 H48A 0.9500 .
C49 C57 1.529(12) .
C49 H49A 1.0000 .
C50 H50C 0.9800 .
C50 H50B 0.9800 .
C50 H50A 0.9800 .
C51 C59 1.353(13) .
C51 H51A 0.9500 .
C52 H52C 0.9800 .
C52 H52B 0.9800 .
C52 H52A 0.9800 .
C54 H54A 0.9500 .
C55 H55C 0.9800 .
C55 H55B 0.9800 .
C55 H55A 0.9800 .
C56 C59 1.381(14) .
C56 H56A 0.9500 .
C57 H57C 0.9800 .
C57 H57B 0.9800 .
C57 H57A 0.9800 .
C58 H58C 0.9800 .
C58 H58B 0.9800 .
C58 H58A 0.9800 .
C59 H59A 0.9500 .
C60 H60C 0.9800 .
C60 H60B 0.9800 .
C60 H60A 0.9800 .
C61 H61C 0.9800 .
C61 H61B 0.9800 .
C61 H61A 0.9800 .
C62 H62C 0.9800 .
C62 H62B 0.9800 .
C62 H62A 0.9800 .
C63 H63C 0.9800 .
C63 H63B 0.9800 .
C63 H63A 0.9800 .
C68 H68A 0.9500 .
B2 F7 1.372(12) .
B2 F6 1.380(12) .
B2 F8 1.390(13) .
B2 F5 1.407(12) .
B3 F10 1.327(8) 2_757
B3 F10 1.327(8) .
B3 F9 1.365(8) 2_757
B3 F9 1.365(8) .
B3 F12 1.369(9) .
B3 F12 1.369(9) 2_757
B3 F11 1.476(7) .
B3 F11 1.476(7) 2_757
F9 F10 1.215(11) 2_757
F9 F11 1.649(11) 2_757
F10 F9 1.215(11) 2_757
F10 F12 1.638(12) 2_757
F10 F11 1.685(12) 2_757
F11 F9 1.649(11) 2_757
F11 F10 1.685(12) 2_757
F12 F12 1.207(16) 2_757
F12 F10 1.638(12) 2_757
B1 F2 1.360(10) .
B1 F1 1.376(9) .
B1 F3 1.381(9) .
B1 F4 1.413(9) .
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
N17 Ni1 N13 N19 134.6(13) . .
N20 Ni1 N13 N19 -77.9(6) . .
N22 Ni1 N13 N19 1.0(6) . .
N18 Ni1 N13 N19 -172.0(6) . .
N23 Ni1 N13 N19 99.4(6) . .
N17 Ni1 N13 C12 -54.7(16) . .
N20 Ni1 N13 C12 92.8(5) . .
N22 Ni1 N13 C12 171.7(5) . .
N18 Ni1 N13 C12 -1.3(4) . .
N23 Ni1 N13 C12 -89.9(5) . .
C42 C8 C9 N18 -1.3(11) . .
C42 C8 C9 C12 177.3(7) . .
N17 N14 N16 C26 -0.9(7) . .
N17 N14 N16 C20 177.5(6) . .
N16 N14 N17 C5 -0.1(7) . .
N16 N14 N17 Ni1 -178.5(4) . .
N13 Ni1 N17 N14 142.2(13) . .
N20 Ni1 N17 N14 -5.6(6) . .
N22 Ni1 N17 N14 -84.4(6) . .
N18 Ni1 N17 N14 89.9(6) . .
N23 Ni1 N17 N14 178.1(6) . .
N13 Ni1 N17 C5 -36.2(16) . .
N20 Ni1 N17 C5 176.1(5) . .
N22 Ni1 N17 C5 97.2(5) . .
N18 Ni1 N17 C5 -88.5(5) . .
N23 Ni1 N17 C5 -0.3(4) . .
C8 C9 N18 C10 1.9(10) . .
C12 C9 N18 C10 -176.9(6) . .
C8 C9 N18 Ni1 -174.4(5) . .
C12 C9 N18 Ni1 6.8(7) . .
N13 Ni1 N18 C10 -179.1(6) . .
N17 Ni1 N18 C10 -6.2(6) . .
N20 Ni1 N18 C10 85.2(6) . .
N22 Ni1 N18 C10 145.1(9) . .
N23 Ni1 N18 C10 -84.6(6) . .
N13 Ni1 N18 C9 -3.3(4) . .
N17 Ni1 N18 C9 169.7(4) . .
N20 Ni1 N18 C9 -99.0(5) . .
N22 Ni1 N18 C9 -39.1(12) . .
N23 Ni1 N18 C9 91.2(5) . .
C12 N13 N19 N15 0.0(7) . .
Ni1 N13 N19 N15 171.1(4) . .
C38 N15 N19 N13 -0.2(7) . .
C13 N15 N19 N13 -173.9(6) . .
N13 Ni1 N20 N21 -96.6(6) . .
N17 Ni1 N20 N21 78.7(6) . .
N22 Ni1 N20 N21 173.1(6) . .
N18 Ni1 N20 N21 -17.4(6) . .
N23 Ni1 N20 N21 97.3(12) . .
N13 Ni1 N20 C14 97.1(5) . .
N17 Ni1 N20 C14 -87.6(5) . .
N22 Ni1 N20 C14 6.8(4) . .
N18 Ni1 N20 C14 176.2(4) . .
N23 Ni1 N20 C14 -69.0(12) . .
C14 N20 N21 N24 0.3(7) . .
Ni1 N20 N21 N24 -166.3(4) . .
N13 Ni1 N22 C28 -99.2(5) . .
N17 Ni1 N22 C28 87.2(5) . .
N20 Ni1 N22 C28 -2.7(5) . .
N18 Ni1 N22 C28 -64.1(12) . .
N23 Ni1 N22 C28 166.3(5) . .
N13 Ni1 N22 C24 72.0(6) . .
N17 Ni1 N22 C24 -101.7(6) . .
N20 Ni1 N22 C24 168.4(6) . .
N18 Ni1 N22 C24 107.1(11) . .
N23 Ni1 N22 C24 -22.6(6) . .
N23 C2 C3 C4 2.4(10) . .
C5 C2 C3 C4 -173.0(6) . .
C38 N15 C13 C39 -108.8(10) . .
N19 N15 C13 C39 63.7(10) . .
C38 N15 C13 C40 74.8(11) . .
N19 N15 C13 C40 -112.7(9) . .
C2 C3 C4 C6 -0.3(10) . .
C9 N18 C10 C11 -1.2(10) . .
Ni1 N18 C10 C11 174.5(5) . .
N14 N17 C5 C26 0.9(7) . .
Ni1 N17 C5 C26 179.7(4) . .
N14 N17 C5 C2 -177.1(5) . .
Ni1 N17 C5 C2 1.7(7) . .
N23 C2 C5 N17 -2.7(8) . .
C3 C2 C5 N17 173.1(6) . .
N23 C2 C5 C26 -180.0(7) . .
C3 C2 C5 C26 -4.2(12) . .
N18 C10 C11 C42 0.1(11) . .
C3 C2 N23 C21 -1.4(9) . .
C5 C2 N23 C21 174.5(6) . .
C3 C2 N23 Ni1 -173.6(5) . .
C5 C2 N23 Ni1 2.3(7) . .
N13 Ni1 N23 C21 2.2(6) . .
N17 Ni1 N23 C21 -172.7(6) . .
N20 Ni1 N23 C21 168.3(9) . .
N22 Ni1 N23 C21 94.4(5) . .
N18 Ni1 N23 C21 -76.4(5) . .
N13 Ni1 N23 C2 173.7(4) . .
N17 Ni1 N23 C2 -1.2(4) . .
N20 Ni1 N23 C2 -20.1(13) . .
N22 Ni1 N23 C2 -94.1(5) . .
N18 Ni1 N23 C2 95.1(5) . .
N19 N13 C12 C38 0.2(7) . .
Ni1 N13 C12 C38 -172.6(4) . .
N19 N13 C12 C9 178.3(5) . .
Ni1 N13 C12 C9 5.5(7) . .
N18 C9 C12 N13 -8.2(8) . .
C8 C9 C12 N13 173.1(6) . .
N18 C9 C12 C38 169.2(7) . .
C8 C9 C12 C38 -9.6(13) . .
C3 C4 C6 C21 -2.7(11) . .
N21 N20 C14 C16 0.2(8) . .
Ni1 N20 C14 C16 170.0(5) . .
N21 N20 C14 C28 -179.8(6) . .
Ni1 N20 C14 C28 -9.9(8) . .
C29 C17 C18 C20 1.9(11) . .
C29 C17 C18 C19 -175.7(7) . .
N20 N21 N24 C16 -0.8(7) . .
N20 N21 N24 C31 179.5(6) . .
C20 C18 C19 C53 -95.3(8) . .
C17 C18 C19 C53 82.1(10) . .
C20 C18 C19 C44 142.5(8) . .
C17 C18 C19 C44 -40.1(10) . .
N21 N24 C16 C14 0.9(8) . .
C31 N24 C16 C14 -179.4(7) . .
N20 C14 C16 N24 -0.6(8) . .
C28 C14 C16 N24 179.4(8) . .
C17 C18 C20 C27 -3.8(11) . .
C19 C18 C20 C27 173.8(7) . .
C17 C18 C20 N16 172.7(6) . .
C19 C18 C20 N16 -9.7(10) . .
C26 N16 C20 C27 -91.8(9) . .
N14 N16 C20 C27 90.1(8) . .
C26 N16 C20 C18 91.5(9) . .
N14 N16 C20 C18 -86.6(8) . .
C2 N23 C21 C6 -1.8(10) . .
Ni1 N23 C21 C6 169.4(5) . .
C4 C6 C21 N23 3.9(11) . .
C28 N22 C24 C46 -2.4(12) . .
Ni1 N22 C24 C46 -173.4(7) . .
N14 N16 C26 C5 1.5(8) . .
C20 N16 C26 C5 -176.7(7) . .
N17 C5 C26 N16 -1.4(7) . .
C2 C5 C26 N16 176.1(7) . .
C29 C25 C27 C20 1.1(11) . .
C29 C25 C27 C22 -177.5(7) . .
C18 C20 C27 C25 2.3(11) . .
N16 C20 C27 C25 -174.2(6) . .
C18 C20 C27 C22 -179.1(7) . .
N16 C20 C27 C22 4.4(11) . .
C61 C22 C27 C25 60.9(11) . .
C50 C22 C27 C25 -63.2(11) . .
C61 C22 C27 C20 -117.5(9) . .
C50 C22 C27 C20 118.3(9) . .
C24 N22 C28 C47 3.5(12) . .
Ni1 N22 C28 C47 175.5(8) . .
C24 N22 C28 C14 -173.6(6) . .
Ni1 N22 C28 C14 -1.6(8) . .
N20 C14 C28 N22 7.8(10) . .
C16 C14 C28 N22 -172.2(8) . .
N20 C14 C28 C47 -169.3(8) . .
C16 C14 C28 C47 10.7(15) . .
C27 C25 C29 C17 -2.9(12) . .
C18 C17 C29 C25 1.3(12) . .
C16 N24 C31 C35 -87.8(10) . .
N21 N24 C31 C35 91.9(9) . .
C16 N24 C31 C36 94.4(10) . .
N21 N24 C31 C36 -85.9(9) . .
C54 C30 C35 C31 1.7(14) . .
C54 C30 C35 C41 -180.0(9) . .
C36 C31 C35 C30 -0.8(13) . .
N24 C31 C35 C30 -178.4(8) . .
C36 C31 C35 C41 -179.1(8) . .
N24 C31 C35 C41 3.3(12) . .
C35 C31 C36 C48 -0.2(13) . .
N24 C31 C36 C48 177.5(7) . .
C35 C31 C36 C37 179.9(9) . .
N24 C31 C36 C37 -2.4(13) . .
C31 C36 C37 C62 -92.1(11) . .
C48 C36 C37 C62 88.0(12) . .
C31 C36 C37 C60 149.2(9) . .
C48 C36 C37 C60 -30.7(13) . .
N19 N15 C38 C12 0.3(8) . .
C13 N15 C38 C12 173.2(7) . .
N13 C12 C38 N15 -0.2(7) . .
C9 C12 C38 N15 -177.8(7) . .
C40 C13 C39 C51 3.1(15) . .
N15 C13 C39 C51 -173.2(9) . .
C40 C13 C39 C49 -176.9(9) . .
N15 C13 C39 C49 6.8(13) . .
C39 C13 C40 C56 -1.1(14) . .
N15 C13 C40 C56 175.1(8) . .
C39 C13 C40 C45 -177.9(9) . .
N15 C13 C40 C45 -1.7(13) . .
C30 C35 C41 C52 48.9(12) . .
C31 C35 C41 C52 -132.9(9) . .
C30 C35 C41 C55 -73.8(11) . .
C31 C35 C41 C55 104.4(10) . .
C10 C11 C42 C8 0.4(12) . .
C9 C8 C42 C11 0.2(12) . .
C56 C40 C45 C58 44.7(14) . .
C13 C40 C45 C58 -138.8(10) . .
C56 C40 C45 C63 -72.2(13) . .
C13 C40 C45 C63 104.4(11) . .
N22 C24 C46 C68 -2.4(15) . .
N22 C28 C47 C68 0.2(16) . .
C14 C28 C47 C68 177.0(9) . .
C31 C36 C48 C54 0.1(14) . .
C37 C36 C48 C54 -179.9(10) . .
C51 C39 C49 C57 67.7(12) . .
C13 C39 C49 C57 -112.3(10) . .
C51 C39 C49 C43 -56.9(13) . .
C13 C39 C49 C43 123.1(10) . .
C13 C39 C51 C59 -4.5(18) . .
C49 C39 C51 C59 175.4(11) . .
C36 C48 C54 C30 0.8(16) . .
C35 C30 C54 C48 -1.8(15) . .
C13 C40 C56 C59 0.4(16) . .
C45 C40 C56 C59 177.1(11) . .
C39 C51 C59 C56 4(2) . .
C40 C56 C59 C51 -2(2) . .
C24 C46 C68 C47 6.0(17) . .
C28 C47 C68 C46 -5.0(17) . .
F10 B3 F9 F10 173.0(7) . 2_757
F9 B3 F9 F10 126.4(8) 2_757 2_757
F12 B3 F9 F10 -52.0(8) . 2_757
F12 B3 F9 F10 -59(2) 2_757 2_757
F11 B3 F9 F10 56.8(7) . 2_757
F11 B3 F9 F10 -127.6(7) 2_757 2_757
F10 B3 F9 F11 127.6(7) 2_757 2_757
F10 B3 F9 F11 -59.4(7) . 2_757
F9 B3 F9 F11 -106.1(6) 2_757 2_757
F12 B3 F9 F11 75.6(7) . 2_757
F12 B3 F9 F11 69(2) 2_757 2_757
F11 B3 F9 F11 -175.6(7) . 2_757
F10 B3 F10 F9 -34.0(5) 2_757 2_757
F9 B3 F10 F9 -64.4(10) . 2_757
F12 B3 F10 F9 163.2(7) . 2_757
F12 B3 F10 F9 130.0(7) 2_757 2_757
F11 B3 F10 F9 51.0(8) . 2_757
F11 B3 F10 F9 -122.3(8) 2_757 2_757
F10 B3 F10 F12 -164.0(5) 2_757 2_757
F9 B3 F10 F12 -130.0(7) 2_757 2_757
F9 B3 F10 F12 165.7(7) . 2_757
F12 B3 F10 F12 33.3(10) . 2_757
F11 B3 F10 F12 -78.9(8) . 2_757
F11 B3 F10 F12 107.7(7) 2_757 2_757
F10 B3 F10 F11 88.3(5) 2_757 2_757
F9 B3 F10 F11 122.3(8) 2_757 2_757
F9 B3 F10 F11 58.0(6) . 2_757
F12 B3 F10 F11 -74.5(7) . 2_757
F12 B3 F10 F11 -107.7(7) 2_757 2_757
F11 B3 F10 F11 173.3(11) . 2_757
F10 B3 F11 F9 126.8(9) 2_757 2_757
F10 B3 F11 F9 -41.5(6) . 2_757
F9 B3 F11 F9 82.2(9) . 2_757
F12 B3 F11 F9 -163.1(7) . 2_757
F12 B3 F11 F9 -113.8(5) 2_757 2_757
F11 B3 F11 F9 41.7(4) 2_757 2_757
F10 B3 F11 F10 -168.3(13) . 2_757
F9 B3 F11 F10 -126.8(9) 2_757 2_757
F9 B3 F11 F10 -44.6(5) . 2_757
F12 B3 F11 F10 70.1(6) . 2_757
F12 B3 F11 F10 119.4(8) 2_757 2_757
F11 B3 F11 F10 -85.1(6) 2_757 2_757
F10 B3 F12 F12 141.4(12) 2_757 2_757
F10 B3 F12 F12 -42.0(12) . 2_757
F9 B3 F12 F12 8(3) 2_757 2_757
F9 B3 F12 F12 -177.4(9) . 2_757
F11 B3 F12 F12 72.3(11) . 2_757
F11 B3 F12 F12 -110.5(11) 2_757 2_757
F10 B3 F12 F10 176.6(4) . 2_757
F9 B3 F12 F10 -133.5(19) 2_757 2_757
F9 B3 F12 F10 41.1(6) . 2_757
F12 B3 F12 F10 -141.4(12) 2_757 2_757
F11 B3 F12 F10 -69.2(6) . 2_757
F11 B3 F12 F10 108.1(6) 2_757 2_757
