#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:13:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179035 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/33/4123394.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_4123394
loop_
_publ_author_name
'Mori, Hirotaka'
'Tanaka, Takayuki'
'Lee, Sangsu'
'Lim, Jong Min'
'Kim, Dongho'
'Osuka, Atsuhiro'
_publ_section_title
;
 meso-meso Linked Porphyrin-[26]Hexaphyrin-Porphyrin Hybrid Arrays and
 Their Triply Linked Tapes Exhibiting Strong Absorption Bands in the NIR
 Region.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2097
_journal_page_last               2106
_journal_paper_doi               10.1021/ja5130034
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'C146 H104 F20 N14 Ni2, 2(C7 H16), 0.62(C7 H8), 1.38(C6), 2(C5'
_chemical_formula_sum            'C192 H184.96 F20 N14 Ni2'
_chemical_formula_weight         3185.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.9906(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.3245(3)
_cell_length_b                   25.3066(5)
_cell_length_c                   20.3499(4)
_cell_measurement_reflns_used    55216
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      6.49
_cell_volume                     8325.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            72924
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_correction_T_min  0.6497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; Higashi, T. (1995). Program for 
 Absorption Correction.
 Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3343
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         13889
_refine_ls_number_restraints     319
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1603P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2589
_reflns_number_gt                8616
_reflns_number_total             13889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5130034_si_003.cif
_cod_data_source_block           20913mo
_cod_depositor_comments
'Adding full bibliography for 4123391--4123395.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4123394
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
F1 F 0.76086(14) 0.02103(10) 0.81728(12) 0.0534(6) Uani 1 1 d . . .
F2 F 0.87638(16) -0.03022(14) 0.76067(15) 0.0785(9) Uani 1 1 d . . .
F3 F 0.83870(19) -0.12263(14) 0.69487(15) 0.0900(10) Uani 1 1 d . . .
F4 F 0.68559(19) -0.16420(11) 0.68881(14) 0.0749(8) Uani 1 1 d . . .
F5 F 0.57063(15) -0.11624(9) 0.74999(12) 0.0537(6) Uani 1 1 d . . .
F6 F 0.83131(14) 0.04506(9) 0.94896(12) 0.0517(6) Uani 1 1 d . . .
F7 F 0.96230(15) 0.02192(11) 0.88889(13) 0.0618(7) Uani 1 1 d . . .
F8 F 1.04225(15) -0.07116(12) 0.91353(14) 0.0698(8) Uani 1 1 d . . .
F9 F 0.98645(15) -0.14255(11) 0.99818(13) 0.0663(8) Uani 1 1 d . . .
F10 F 0.85082(14) -0.12114(10) 1.05415(12) 0.0525(6) Uani 1 1 d . . .
N1 N 0.18560(19) 0.06724(12) 0.58100(15) 0.0370(7) Uani 1 1 d . . .
N2 N 0.19057(19) -0.04321(12) 0.58060(15) 0.0377(8) Uani 1 1 d . . .
N3 N 0.08802(19) -0.04430(12) 0.46180(15) 0.0348(7) Uani 1 1 d . . .
N4 N 0.08562(19) 0.06595(12) 0.46151(15) 0.0356(7) Uani 1 1 d . . .
N5 N 0.2960(2) 0.01479(13) 0.85991(16) 0.0411(8) Uani 1 1 d . . .
N6 N 0.4463(2) 0.00197(13) 0.79920(16) 0.0398(8) Uani 1 1 d . . .
H22 H 0.4357 0.0040 0.8404 0.048 Uiso 1 1 calc R . .
N7 N 0.68686(19) -0.02944(12) 0.92181(15) 0.0356(7) Uani 1 1 d . . .
C1 C 0.1826(2) 0.12111(15) 0.5716(2) 0.0390(9) Uani 1 1 d . . .
C2 C 0.2273(3) 0.14785(18) 0.6282(2) 0.0498(11) Uani 1 1 d . . .
H1 H 0.2346 0.1849 0.6335 0.060 Uiso 1 1 calc R . .
C3 C 0.2564(3) 0.11073(18) 0.6715(2) 0.0498(11) Uani 1 1 d . . .
H2 H 0.2879 0.1165 0.7138 0.060 Uiso 1 1 calc R . .
C4 C 0.2316(2) 0.06028(16) 0.6427(2) 0.0404(9) Uani 1 1 d . . .
C5 C 0.2550(2) 0.01272(16) 0.6721(2) 0.0415(10) Uani 1 1 d . . .
C6 C 0.2362(3) -0.03517(17) 0.6425(2) 0.0424(10) Uani 1 1 d . . .
C7 C 0.2648(3) -0.08489(18) 0.6710(2) 0.0549(12) Uani 1 1 d . . .
H3 H 0.2959 -0.0901 0.7136 0.066 Uiso 1 1 calc R . .
C8 C 0.2395(3) -0.12254(18) 0.6264(2) 0.0521(11) Uani 1 1 d . . .
H4 H 0.2509 -0.1593 0.6308 0.063 Uiso 1 1 calc R . .
C9 C 0.1921(3) -0.09710(16) 0.5706(2) 0.0422(10) Uani 1 1 d . . .
C10 C 0.1522(2) -0.12376(16) 0.5160(2) 0.0412(10) Uani 1 1 d . . .
C11 C 0.1006(2) -0.09830(15) 0.46685(19) 0.0370(9) Uani 1 1 d . . .
C12 C 0.0488(2) -0.12489(16) 0.4140(2) 0.0425(10) Uani 1 1 d . . .
H5 H 0.0467 -0.1619 0.4060 0.051 Uiso 1 1 calc R . .
C13 C 0.0046(3) -0.08843(15) 0.3786(2) 0.0412(10) Uani 1 1 d . . .
H6 H -0.0361 -0.0945 0.3412 0.049 Uiso 1 1 calc R . .
C14 C 0.0291(2) -0.03774(15) 0.40707(19) 0.0373(9) Uani 1 1 d . . .
C15 C 0.0004(2) 0.00953(15) 0.3820(2) 0.0393(9) Uani 1 1 d . . .
H7 H -0.0421 0.0089 0.3451 0.047 Uiso 1 1 calc R . .
C16 C 0.0277(2) 0.05824(15) 0.40575(19) 0.0375(9) Uani 1 1 d . . .
C17 C 0.0007(3) 0.10742(16) 0.3764(2) 0.0433(10) Uani 1 1 d . . .
H8 H -0.0398 0.1124 0.3387 0.052 Uiso 1 1 calc R . .
C18 C 0.0429(2) 0.14520(16) 0.4120(2) 0.0417(10) Uani 1 1 d . . .
H9 H 0.0395 0.1821 0.4034 0.050 Uiso 1 1 calc R . .
C19 C 0.0946(2) 0.11987(14) 0.4656(2) 0.0371(9) Uani 1 1 d . . .
C20 C 0.1413(2) 0.14689(16) 0.5170(2) 0.0421(10) Uani 1 1 d . . .
C21 C 0.1640(3) -0.18267(16) 0.5119(2) 0.0457(10) Uani 1 1 d . . .
C22 C 0.2015(3) -0.20321(15) 0.4608(2) 0.0447(10) Uani 1 1 d . . .
H10 H 0.2187 -0.1799 0.4287 0.054 Uiso 1 1 calc R . .
C23 C 0.2146(3) -0.25750(17) 0.4550(2) 0.0526(11) Uani 1 1 d . . .
C24 C 0.1894(3) -0.29027(17) 0.5039(3) 0.0618(13) Uani 1 1 d . . .
H11 H 0.1983 -0.3273 0.5012 0.074 Uiso 1 1 calc R . .
C25 C 0.1521(3) -0.27086(18) 0.5561(3) 0.0718(16) Uani 1 1 d . C .
C26 C 0.1382(3) -0.21632(17) 0.5586(3) 0.0585(13) Uani 1 1 d . . .
H12 H 0.1106 -0.2022 0.5929 0.070 Uiso 1 1 calc R . .
C27 C 0.1269(4) -0.3060(2) 0.6110(4) 0.104(3) Uani 1 1 d . . .
C31 C 0.2596(3) -0.27897(18) 0.3999(3) 0.0612(13) Uani 1 1 d . . .
C32 C 0.3513(4) -0.2649(3) 0.4160(4) 0.100(2) Uani 1 1 d . . .
H23 H 0.3811 -0.2784 0.3809 0.151 Uiso 1 1 calc R . .
H24 H 0.3740 -0.2808 0.4585 0.151 Uiso 1 1 calc R . .
H25 H 0.3574 -0.2264 0.4189 0.151 Uiso 1 1 calc R . .
C33 C 0.2240(5) -0.2549(2) 0.3319(3) 0.095(2) Uani 1 1 d . . .
H26 H 0.2536 -0.2694 0.2972 0.143 Uiso 1 1 calc R . .
H27 H 0.2307 -0.2164 0.3336 0.143 Uiso 1 1 calc R . .
H28 H 0.1651 -0.2636 0.3218 0.143 Uiso 1 1 calc R . .
C34 C 0.2508(4) -0.33849(19) 0.3917(3) 0.0731(16) Uani 1 1 d . . .
H29 H 0.2804 -0.3502 0.3556 0.110 Uiso 1 1 calc R . .
H30 H 0.1921 -0.3477 0.3812 0.110 Uiso 1 1 calc R . .
H31 H 0.2742 -0.3560 0.4330 0.110 Uiso 1 1 calc R . .
C35 C 0.1444(3) 0.20664(16) 0.5148(2) 0.0435(10) Uani 1 1 d . . .
C36 C 0.1111(3) 0.23622(17) 0.5615(2) 0.0562(12) Uani 1 1 d . . .
H13 H 0.0846 0.2186 0.5941 0.067 Uiso 1 1 calc R . .
C37 C 0.1151(3) 0.29106(18) 0.5624(3) 0.0658(14) Uani 1 1 d . B .
C38 C 0.1537(3) 0.31578(17) 0.5136(3) 0.0617(13) Uani 1 1 d . . .
H14 H 0.1578 0.3532 0.5137 0.074 Uiso 1 1 calc R . .
C39 C 0.1867(3) 0.28689(17) 0.4641(2) 0.0502(11) Uani 1 1 d . . .
C40 C 0.1820(2) 0.23233(15) 0.4664(2) 0.0438(10) Uani 1 1 d . . .
H15 H 0.2050 0.2120 0.4343 0.053 Uiso 1 1 calc R . .
C41 C 0.0799(5) 0.3235(2) 0.6149(4) 0.109(3) Uani 1 1 d . . .
C45 C 0.2305(3) 0.31569(17) 0.4131(3) 0.0599(13) Uani 1 1 d . . .
C46 C 0.3193(3) 0.3293(2) 0.4471(4) 0.092(2) Uani 1 1 d . . .
H32 H 0.3493 0.3478 0.4155 0.138 Uiso 1 1 calc R . .
H33 H 0.3487 0.2967 0.4617 0.138 Uiso 1 1 calc R . .
H34 H 0.3159 0.3521 0.4856 0.138 Uiso 1 1 calc R . .
C47 C 0.1871(3) 0.3666(2) 0.3893(3) 0.0714(15) Uani 1 1 d . . .
H35 H 0.2170 0.3834 0.3564 0.107 Uiso 1 1 calc R . .
H36 H 0.1859 0.3905 0.4271 0.107 Uiso 1 1 calc R . .
H37 H 0.1304 0.3587 0.3691 0.107 Uiso 1 1 calc R . .
C48 C 0.2332(6) 0.2812(2) 0.3522(3) 0.125(3) Uani 1 1 d . . .
H38 H 0.2612 0.3003 0.3198 0.188 Uiso 1 1 calc R . .
H39 H 0.1767 0.2724 0.3322 0.188 Uiso 1 1 calc R . .
H40 H 0.2635 0.2485 0.3652 0.188 Uiso 1 1 calc R . .
C49 C 0.2334(2) 0.02081(16) 0.8990(2) 0.0412(10) Uani 1 1 d . . .
C50 C 0.1584(3) 0.02441(18) 0.8551(2) 0.0493(11) Uani 1 1 d . . .
H16 H 0.1050 0.0285 0.8680 0.059 Uiso 1 1 calc R . .
C51 C 0.1749(3) 0.02116(17) 0.7917(2) 0.0461(10) Uani 1 1 d . . .
H17 H 0.1355 0.0222 0.7528 0.055 Uiso 1 1 calc R . .
C52 C 0.2623(3) 0.01597(17) 0.7942(2) 0.0444(10) Uani 1 1 d . . .
C53 C 0.3058(3) 0.01289(17) 0.7398(2) 0.0428(10) Uani 1 1 d . . .
C54 C 0.3914(3) 0.00783(16) 0.7427(2) 0.0450(10) Uani 1 1 d . . .
C55 C 0.4331(3) 0.00378(19) 0.6842(2) 0.0528(11) Uani 1 1 d . . .
H18 H 0.4089 0.0076 0.6392 0.063 Uiso 1 1 calc R . .
C56 C 0.5127(3) -0.00636(18) 0.7067(2) 0.0495(11) Uani 1 1 d . . .
H19 H 0.5558 -0.0117 0.6805 0.059 Uiso 1 1 calc R . .
C57 C 0.5208(2) -0.00774(16) 0.7788(2) 0.0397(9) Uani 1 1 d . . .
C58 C 0.5955(2) -0.02021(14) 0.81985(19) 0.0372(9) Uani 1 1 d . . .
C59 C 0.6134(2) -0.01252(14) 0.88811(19) 0.0342(9) Uani 1 1 d . . .
C60 C 0.5649(2) 0.01444(14) 0.9339(2) 0.0386(9) Uani 1 1 d . . .
H20 H 0.5122 0.0305 0.9229 0.046 Uiso 1 1 calc R . .
C61 C 0.6100(2) 0.01186(14) 0.9946(2) 0.0367(9) Uani 1 1 d . . .
H21 H 0.5947 0.0251 1.0348 0.044 Uiso 1 1 calc R . .
C62 C 0.6870(2) -0.01526(14) 0.98620(19) 0.0350(9) Uani 1 1 d . . .
C63 C 0.7583(2) -0.02411(15) 1.03218(19) 0.0392(9) Uani 1 1 d . . .
C64 C 0.6608(2) -0.04602(15) 0.78596(19) 0.0387(9) Uani 1 1 d . . .
C65 C 0.6455(3) -0.09258(17) 0.7519(2) 0.0441(10) Uani 1 1 d . . .
C66 C 0.7036(3) -0.11872(18) 0.7212(2) 0.0534(11) Uani 1 1 d . . .
C67 C 0.7808(3) -0.0976(2) 0.7241(2) 0.0602(13) Uani 1 1 d . . .
C68 C 0.8006(3) -0.0512(2) 0.7584(2) 0.0565(12) Uani 1 1 d . . .
C69 C 0.7409(3) -0.02540(17) 0.7874(2) 0.0451(10) Uani 1 1 d . . .
C70 C 0.8352(2) -0.03758(17) 1.0027(2) 0.0413(9) Uani 1 1 d . . .
C71 C 0.8667(3) -0.00211(17) 0.9597(2) 0.0440(10) Uani 1 1 d . . .
C72 C 0.9345(3) -0.01354(19) 0.9296(2) 0.0505(11) Uani 1 1 d . . .
C73 C 0.9745(3) -0.0606(2) 0.9415(2) 0.0519(11) Uani 1 1 d . . .
C74 C 0.9474(3) -0.09633(19) 0.9849(2) 0.0525(11) Uani 1 1 d . . .
C75 C 0.8776(3) -0.08432(17) 1.0140(2) 0.0459(10) Uani 1 1 d . . .
C76 C 0.3890(9) 0.1669(6) 0.5149(8) 0.257(7) Uani 1 1 d U . .
H125 H 0.4189 0.1777 0.4785 0.386 Uiso 1 1 calc R . .
H126 H 0.4185 0.1798 0.5571 0.386 Uiso 1 1 calc R . .
H127 H 0.3331 0.1819 0.5078 0.386 Uiso 1 1 calc R . .
C77 C 0.3834(7) 0.1053(5) 0.5168(6) 0.162(4) Uani 1 1 d U . .
H44 H 0.4403 0.0908 0.5229 0.194 Uiso 1 1 calc R . .
H45 H 0.3576 0.0950 0.5562 0.194 Uiso 1 1 calc R . .
C78 C 0.3378(6) 0.0810(4) 0.4593(5) 0.139(3) Uani 1 1 d U . .
H46 H 0.3586 0.0941 0.4188 0.167 Uiso 1 1 calc R . .
H47 H 0.2786 0.0907 0.4563 0.167 Uiso 1 1 calc R . .
C79 C 0.3469(6) 0.0214(4) 0.4635(5) 0.144(3) Uani 1 1 d U . .
H48 H 0.3313 0.0082 0.5059 0.173 Uiso 1 1 calc R . .
H49 H 0.4048 0.0110 0.4610 0.173 Uiso 1 1 calc R . .
C80 C 0.2886(6) -0.0017(4) 0.4042(4) 0.150(3) Uani 1 1 d U . .
H50 H 0.2995 0.0152 0.3625 0.180 Uiso 1 1 calc R . .
H51 H 0.2303 0.0051 0.4099 0.180 Uiso 1 1 calc R . .
C81 C 0.3043(7) -0.0637(4) 0.4009(5) 0.164(4) Uani 1 1 d U . .
H52 H 0.3643 -0.0705 0.4027 0.197 Uiso 1 1 calc R . .
H53 H 0.2853 -0.0811 0.4396 0.197 Uiso 1 1 calc R . .
C82 C 0.2572(10) -0.0872(5) 0.3358(7) 0.241(6) Uani 1 1 d U . .
H54 H 0.2686 -0.1251 0.3340 0.362 Uiso 1 1 calc R . .
H55 H 0.2757 -0.0696 0.2975 0.362 Uiso 1 1 calc R . .
H56 H 0.1977 -0.0816 0.3349 0.362 Uiso 1 1 calc R . .
Ni1 Ni 0.13749(4) 0.01144(2) 0.52117(3) 0.0340(2) Uani 1 1 d . . .
C83A C 0.893(2) 0.1756(9) 0.1933(9) 0.205(11) Uani 0.310(11) 1 d PGDU A 1
C84A C 0.976(2) 0.1696(8) 0.2170(12) 0.228(12) Uiso 0.310(11) 1 d PGDU A 1
H57 H 0.9985 0.1354 0.2277 0.274 Uiso 0.310(11) 1 calc PR A 1
C85A C 1.0278(14) 0.2137(12) 0.2252(13) 0.225(10) Uani 0.310(11) 1 d PGDU A 1
H58 H 1.0848 0.2096 0.2415 0.271 Uiso 0.310(11) 1 calc PR A 1
C86A C 0.9955(17) 0.2637(9) 0.2097(12) 0.221(11) Uani 0.310(11) 1 d PGDU A 1
H59 H 1.0306 0.2938 0.2153 0.265 Uiso 0.310(11) 1 calc PR A 1
C87A C 0.9120(18) 0.2696(8) 0.1859(14) 0.220(11) Uani 0.310(11) 1 d PGDU A 1
H60 H 0.8900 0.3038 0.1752 0.264 Uiso 0.310(11) 1 calc PR A 1
C88A C 0.8607(15) 0.2256(13) 0.1777(13) 0.222(12) Uani 0.310(11) 1 d PGDU A 1
H61 H 0.8037 0.2297 0.1614 0.266 Uiso 0.310(11) 1 calc PR A 1
C97A C 0.8602(12) 0.1249(7) 0.1912(8) 0.079(7) Uani 0.310(11) 1 d PDU A 1
H62 H 0.8018 0.1260 0.1720 0.119 Uiso 0.310(11) 1 calc PR A 1
H63 H 0.8652 0.1105 0.2363 0.119 Uiso 0.310(11) 1 calc PR A 1
H64 H 0.8907 0.1023 0.1638 0.119 Uiso 0.310(11) 1 calc PR A 1
C83B C 0.9067(10) 0.1824(5) 0.1660(9) 0.158(6) Uani 0.690(11) 1 d PGU A 2
C84B C 0.9738(11) 0.1902(7) 0.2150(8) 0.184(8) Uani 0.690(11) 1 d PGU A 2
C85B C 1.0118(8) 0.2395(9) 0.2224(6) 0.312(16) Uani 0.690(11) 1 d PGU A 2
C86B C 0.9826(10) 0.2809(6) 0.1807(9) 0.169(7) Uani 0.690(11) 1 d PGU A 2
C87B C 0.9155(10) 0.2730(6) 0.1316(8) 0.178(7) Uani 0.690(11) 1 d PGU A 2
C88B C 0.8775(7) 0.2238(8) 0.1242(7) 0.193(8) Uani 0.690(11) 1 d PGU A 2
C97B C 1.0183(13) 0.3501(10) 0.1898(12) 0.241(10) Uani 0.690(11) 1 d PU A 2
C42A C 0.0024(5) 0.3626(3) 0.5663(4) 0.068(3) Uani 0.623(9) 1 d PD B 2
H73 H -0.0419 0.3395 0.5454 0.102 Uiso 0.623(9) 1 calc PR B 2
H74 H 0.0271 0.3815 0.5320 0.102 Uiso 0.623(9) 1 calc PR B 2
H75 H -0.0205 0.3881 0.5951 0.102 Uiso 0.623(9) 1 calc PR B 2
C43A C 0.1352(8) 0.3641(5) 0.6414(6) 0.099(4) Uani 0.623(9) 1 d PD B 2
H76 H 0.1108 0.3836 0.6754 0.148 Uiso 0.623(9) 1 calc PR B 2
H77 H 0.1451 0.3883 0.6057 0.148 Uiso 0.623(9) 1 calc PR B 2
H78 H 0.1877 0.3483 0.6612 0.148 Uiso 0.623(9) 1 calc PR B 2
C44A C 0.0271(12) 0.2963(7) 0.6551(8) 0.114(8) Uani 0.623(9) 1 d PD B 2
H79 H -0.0067 0.2703 0.6277 0.171 Uiso 0.623(9) 1 calc PR B 2
H80 H -0.0089 0.3219 0.6731 0.171 Uiso 0.623(9) 1 calc PR B 2
H81 H 0.0612 0.2781 0.6917 0.171 Uiso 0.623(9) 1 calc PR B 2
C42B C 0.1512(8) 0.3024(5) 0.6952(6) 0.056(4) Uani 0.377(9) 1 d PDU B 4
H82 H 0.1495 0.2638 0.6998 0.084 Uiso 0.377(9) 1 calc PR B 4
H83 H 0.1318 0.3190 0.7337 0.084 Uiso 0.377(9) 1 calc PR B 4
H84 H 0.2080 0.3136 0.6925 0.084 Uiso 0.377(9) 1 calc PR B 4
C43B C 0.0939(11) 0.3778(5) 0.6229(9) 0.063(5) Uani 0.377(9) 1 d PDU B 4
H85 H 0.1460 0.3872 0.6070 0.094 Uiso 0.377(9) 1 calc PR B 4
H86 H 0.0973 0.3870 0.6700 0.094 Uiso 0.377(9) 1 calc PR B 4
H87 H 0.0483 0.3973 0.5974 0.094 Uiso 0.377(9) 1 calc PR B 4
C44B C 0.0055(12) 0.2975(9) 0.6339(11) 0.056(5) Uani 0.377(9) 1 d PDU B 4
H88 H 0.0064 0.2598 0.6227 0.084 Uiso 0.377(9) 1 calc PR B 4
H89 H -0.0442 0.3138 0.6098 0.084 Uiso 0.377(9) 1 calc PR B 4
H90 H 0.0051 0.3014 0.6817 0.084 Uiso 0.377(9) 1 calc PR B 4
C28A C 0.0407(11) -0.2977(7) 0.6221(10) 0.092(8) Uani 0.578(10) 1 d PDU C 5
H91 H 0.0283 -0.2598 0.6209 0.137 Uiso 0.578(10) 1 calc PR C 5
H92 H 0.0328 -0.3121 0.6655 0.137 Uiso 0.578(10) 1 calc PR C 5
H93 H 0.0034 -0.3158 0.5873 0.137 Uiso 0.578(10) 1 calc PR C 5
C29A C 0.1822(6) -0.2828(3) 0.6867(4) 0.062(3) Uani 0.578(10) 1 d PDU C 5
H94 H 0.1697 -0.2453 0.6924 0.092 Uiso 0.578(10) 1 calc PR C 5
H95 H 0.2417 -0.2871 0.6858 0.092 Uiso 0.578(10) 1 calc PR C 5
H96 H 0.1657 -0.3031 0.7237 0.092 Uiso 0.578(10) 1 calc PR C 5
C30A C 0.1547(6) -0.3618(3) 0.6120(5) 0.060(3) Uani 0.578(10) 1 d PDU C 5
H97 H 0.1363 -0.3800 0.6499 0.090 Uiso 0.578(10) 1 calc PR C 5
H98 H 0.2152 -0.3630 0.6161 0.090 Uiso 0.578(10) 1 calc PR C 5
H99 H 0.1309 -0.3792 0.5707 0.090 Uiso 0.578(10) 1 calc PR C 5
C28B C 0.0765(8) -0.3631(5) 0.5551(7) 0.076(5) Uani 0.422(10) 1 d PDU C 6
H100 H 0.0266 -0.3500 0.5276 0.115 Uiso 0.422(10) 1 calc PR C 6
H101 H 0.0617 -0.3921 0.5832 0.115 Uiso 0.422(10) 1 calc PR C 6
H102 H 0.1158 -0.3759 0.5265 0.115 Uiso 0.422(10) 1 calc PR C 6
C29B C 0.1828(8) -0.3284(7) 0.6397(7) 0.077(5) Uani 0.422(10) 1 d PDU C 6
H103 H 0.2292 -0.3277 0.6138 0.116 Uiso 0.422(10) 1 calc PR C 6
H104 H 0.1671 -0.3651 0.6468 0.116 Uiso 0.422(10) 1 calc PR C 6
H105 H 0.1995 -0.3113 0.6827 0.116 Uiso 0.422(10) 1 calc PR C 6
C30B C 0.0441(12) -0.2919(8) 0.6271(9) 0.053(7) Uani 0.422(10) 1 d PDU C 6
H106 H 0.0156 -0.2695 0.5918 0.080 Uiso 0.422(10) 1 calc PR C 6
H107 H 0.0498 -0.2728 0.6693 0.080 Uiso 0.422(10) 1 calc PR C 6
H108 H 0.0119 -0.3242 0.6307 0.080 Uiso 0.422(10) 1 calc PR C 6
C89 C 0.0812(8) 0.2839(5) 0.8948(6) 0.194(5) Uani 1 1 d DU . .
H128 H 0.0911 0.2710 0.9412 0.233 Uiso 1 1 calc R . .
H129 H 0.1350 0.2840 0.8776 0.233 Uiso 1 1 calc R . .
C90 C 0.0520(8) 0.3345(5) 0.8947(7) 0.193(5) Uani 1 1 d DU . .
H130 H -0.0086 0.3306 0.8924 0.231 Uiso 1 1 calc R . .
H131 H 0.0613 0.3490 0.8511 0.231 Uiso 1 1 calc R . .
C91 C 0.0183(9) 0.2420(5) 0.8501(7) 0.222(5) Uani 1 1 d DU . .
H132 H -0.0201 0.2256 0.8777 0.266 Uiso 1 1 calc R . .
H133 H -0.0146 0.2606 0.8125 0.266 Uiso 1 1 calc R . .
C96 C 0.0669(10) 0.2052(6) 0.8277(8) 0.252(6) Uani 1 1 d DU . .
H134 H 0.1130 0.1959 0.8626 0.303 Uiso 1 1 calc R . .
H135 H 0.0904 0.2186 0.7886 0.303 Uiso 1 1 calc R . .
C99 C 0.0036(7) 0.1495(6) 0.8059(6) 0.189(5) Uani 1 1 d DU . .
H136 H 0.0353 0.1235 0.7832 0.227 Uiso 1 1 calc R . .
H137 H -0.0102 0.1328 0.8470 0.227 Uiso 1 1 calc R . .
C101 C -0.0628(9) 0.1601(6) 0.7685(5) 0.243(6) Uani 1 1 d DU . .
H138 H -0.0944 0.1275 0.7581 0.364 Uiso 1 1 calc R . .
H139 H -0.0499 0.1762 0.7274 0.364 Uiso 1 1 calc R . .
H140 H -0.0958 0.1848 0.7912 0.364 Uiso 1 1 calc R . .
C102 C 0.0731(9) 0.3769(6) 0.9405(7) 0.236(6) Uani 1 1 d DU . .
H141 H 0.0400 0.4081 0.9258 0.354 Uiso 1 1 calc R . .
H142 H 0.1320 0.3853 0.9424 0.354 Uiso 1 1 calc R . .
H143 H 0.0617 0.3663 0.9847 0.354 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
C1 N1 C4 104.9(3) . .
C1 N1 Ni1 128.7(3) . .
C4 N1 Ni1 126.4(3) . .
C9 N2 C6 105.1(3) . .
C9 N2 Ni1 128.5(3) . .
C6 N2 Ni1 126.4(3) . .
C14 N3 C11 105.0(3) . .
C14 N3 Ni1 126.5(3) . .
C11 N3 Ni1 128.4(3) . .
C19 N4 C16 104.2(3) . .
C19 N4 Ni1 129.1(3) . .
C16 N4 Ni1 126.7(2) . .
C52 N5 C49 109.1(3) . .
C57 N6 C54 105.8(3) . .
C57 N6 H22 127.1 . .
C54 N6 H22 127.1 . .
C62 N7 C59 106.6(3) . .
N1 C1 C20 125.7(4) . .
N1 C1 C2 110.5(4) . .
C20 C1 C2 123.8(4) . .
C3 C2 C1 106.9(4) . .
C3 C2 H1 126.5 . .
C1 C2 H1 126.5 . .
C2 C3 C4 107.7(4) . .
C2 C3 H2 126.2 . .
C4 C3 H2 126.2 . .
C5 C4 N1 126.2(4) . .
C5 C4 C3 123.6(4) . .
N1 C4 C3 110.1(4) . .
C6 C5 C4 123.4(4) . .
C6 C5 C53 117.8(4) . .
C4 C5 C53 118.7(4) . .
C5 C6 N2 126.1(4) . .
C5 C6 C7 123.8(4) . .
N2 C6 C7 110.0(4) . .
C8 C7 C6 107.2(4) . .
C8 C7 H3 126.4 . .
C6 C7 H3 126.4 . .
C7 C8 C9 107.4(4) . .
C7 C8 H4 126.3 . .
C9 C8 H4 126.3 . .
N2 C9 C10 125.8(4) . .
N2 C9 C8 110.2(4) . .
C10 C9 C8 124.0(4) . .
C11 C10 C9 121.9(4) . .
C11 C10 C21 119.7(4) . .
C9 C10 C21 118.4(4) . .
C10 C11 N3 125.9(4) . .
C10 C11 C12 124.1(4) . .
N3 C11 C12 109.9(3) . .
C13 C12 C11 107.5(4) . .
C13 C12 H5 126.3 . .
C11 C12 H5 126.3 . .
C12 C13 C14 107.6(4) . .
C12 C13 H6 126.2 . .
C14 C13 H6 126.2 . .
C15 C14 N3 125.1(4) . .
C15 C14 C13 124.8(4) . .
N3 C14 C13 110.0(3) . .
C14 C15 C16 125.4(4) . .
C14 C15 H7 117.3 . .
C16 C15 H7 117.3 . .
C15 C16 N4 124.4(4) . .
C15 C16 C17 124.8(4) . .
N4 C16 C17 110.9(4) . .
C18 C17 C16 107.1(4) . .
C18 C17 H8 126.5 . .
C16 C17 H8 126.5 . .
C17 C18 C19 107.3(4) . .
C17 C18 H9 126.3 . .
C19 C18 H9 126.3 . .
N4 C19 C20 125.4(4) . .
N4 C19 C18 110.5(3) . .
C20 C19 C18 123.9(4) . .
C1 C20 C19 122.0(4) . .
C1 C20 C35 118.7(4) . .
C19 C20 C35 119.2(4) . .
C22 C21 C26 119.7(4) . .
C22 C21 C10 119.2(4) . .
C26 C21 C10 121.1(4) . .
C21 C22 C23 121.6(4) . .
C21 C22 H10 119.2 . .
C23 C22 H10 119.2 . .
C22 C23 C24 117.3(4) . .
C22 C23 C31 120.5(4) . .
C24 C23 C31 122.1(4) . .
C25 C24 C23 122.6(4) . .
C25 C24 H11 118.7 . .
C23 C24 H11 118.7 . .
C24 C25 C26 118.0(5) . .
C24 C25 C27 123.1(4) . .
C26 C25 C27 118.9(5) . .
C21 C26 C25 120.9(5) . .
C21 C26 H12 119.5 . .
C25 C26 H12 119.5 . .
C29B C27 C28A 134.0(12) . .
C29B C27 C30A 46.4(8) . .
C28A C27 C30A 115.5(9) . .
C29B C27 C30B 133.4(10) . .
C28A C27 C30B 7.1(13) . .
C30A C27 C30B 120.9(10) . .
C29B C27 C25 112.3(8) . .
C28A C27 C25 113.0(10) . .
C30A C27 C25 116.8(5) . .
C30B C27 C25 111.7(8) . .
C29B C27 C29A 57.0(10) . .
C28A C27 C29A 101.7(8) . .
C30A C27 C29A 100.7(7) . .
C30B C27 C29A 95.7(9) . .
C25 C27 C29A 106.7(5) . .
C29B C27 C28B 99.8(10) . .
C28A C27 C28B 81.9(9) . .
C30A C27 C28B 53.5(6) . .
C30B C27 C28B 89.0(8) . .
C25 C27 C28B 98.0(6) . .
C29A C27 C28B 151.0(6) . .
C34 C31 C23 112.7(4) . .
C34 C31 C32 109.2(4) . .
C23 C31 C32 108.4(4) . .
C34 C31 C33 105.9(4) . .
C23 C31 C33 111.0(4) . .
C32 C31 C33 109.5(5) . .
C31 C32 H23 109.5 . .
C31 C32 H24 109.5 . .
H23 C32 H24 109.5 . .
C31 C32 H25 109.5 . .
H23 C32 H25 109.5 . .
H24 C32 H25 109.5 . .
C31 C33 H26 109.5 . .
C31 C33 H27 109.5 . .
H26 C33 H27 109.5 . .
C31 C33 H28 109.5 . .
H26 C33 H28 109.5 . .
H27 C33 H28 109.5 . .
C31 C34 H29 109.5 . .
C31 C34 H30 109.5 . .
H29 C34 H30 109.5 . .
C31 C34 H31 109.5 . .
H29 C34 H31 109.5 . .
H30 C34 H31 109.5 . .
C36 C35 C40 119.3(4) . .
C36 C35 C20 120.3(4) . .
C40 C35 C20 120.4(3) . .
C35 C36 C37 121.9(4) . .
C35 C36 H13 119.1 . .
C37 C36 H13 119.1 . .
C36 C37 C38 117.6(4) . .
C36 C37 C41 121.8(5) . .
C38 C37 C41 120.6(5) . .
C37 C38 C39 122.0(4) . .
C37 C38 H14 119.0 . .
C39 C38 H14 119.0 . .
C40 C39 C38 117.7(4) . .
C40 C39 C45 122.2(4) . .
C38 C39 C45 120.0(4) . .
C39 C40 C35 121.4(4) . .
C39 C40 H15 119.3 . .
C35 C40 H15 119.3 . .
C43B C41 C43A 33.1(7) . .
C43B C41 C44A 120.3(12) . .
C43A C41 C44A 121.9(9) . .
C43B C41 C44B 122.3(11) . .
C43A C41 C44B 136.3(11) . .
C44A C41 C44B 20.4(12) . .
C43B C41 C37 122.7(8) . .
C43A C41 C37 112.0(7) . .
C44A C41 C37 116.9(9) . .
C44B C41 C37 110.2(10) . .
C43B C41 C42A 67.3(9) . .
C43A C41 C42A 100.0(7) . .
C44A C41 C42A 98.3(8) . .
C44B C41 C42A 81.2(9) . .
C37 C41 C42A 102.5(6) . .
C43B C41 C42B 96.0(9) . .
C43A C41 C42B 66.9(7) . .
C44A C41 C42B 74.2(9) . .
C44B C41 C42B 94.3(9) . .
C37 C41 C42B 101.6(6) . .
C42A C41 C42B 155.5(5) . .
C47 C45 C39 112.4(4) . .
C47 C45 C48 107.0(5) . .
C39 C45 C48 110.5(4) . .
C47 C45 C46 108.5(4) . .
C39 C45 C46 107.4(4) . .
C48 C45 C46 111.0(5) . .
C45 C46 H32 109.5 . .
C45 C46 H33 109.5 . .
H32 C46 H33 109.5 . .
C45 C46 H34 109.5 . .
H32 C46 H34 109.5 . .
H33 C46 H34 109.5 . .
C45 C47 H35 109.5 . .
C45 C47 H36 109.5 . .
H35 C47 H36 109.5 . .
C45 C47 H37 109.5 . .
H35 C47 H37 109.5 . .
H36 C47 H37 109.5 . .
C45 C48 H38 109.5 . .
C45 C48 H39 109.5 . .
H38 C48 H39 109.5 . .
C45 C48 H40 109.5 . .
H38 C48 H40 109.5 . .
H39 C48 H40 109.5 . .
N5 C49 C63 127.4(4) . 3_657
N5 C49 C50 106.7(3) . .
C63 C49 C50 125.9(4) 3_657 .
C51 C50 C49 109.1(4) . .
C51 C50 H16 125.4 . .
C49 C50 H16 125.4 . .
C50 C51 C52 107.6(4) . .
C50 C51 H17 126.2 . .
C52 C51 H17 126.2 . .
N5 C52 C53 126.2(4) . .
N5 C52 C51 107.5(4) . .
C53 C52 C51 126.3(4) . .
C54 C53 C52 126.0(4) . .
C54 C53 C5 117.3(4) . .
C52 C53 C5 116.7(4) . .
N6 C54 C53 125.6(4) . .
N6 C54 C55 110.8(4) . .
C53 C54 C55 123.5(4) . .
C56 C55 C54 106.0(4) . .
C56 C55 H18 127.0 . .
C54 C55 H18 127.0 . .
C55 C56 C57 107.3(4) . .
C55 C56 H19 126.4 . .
C57 C56 H19 126.4 . .
N6 C57 C58 126.4(4) . .
N6 C57 C56 110.1(4) . .
C58 C57 C56 123.4(4) . .
C59 C58 C57 127.0(4) . .
C59 C58 C64 117.1(3) . .
C57 C58 C64 115.8(3) . .
N7 C59 C58 120.3(3) . .
N7 C59 C60 109.9(3) . .
C58 C59 C60 129.7(4) . .
C61 C60 C59 106.5(3) . .
C61 C60 H20 126.7 . .
C59 C60 H20 126.7 . .
C60 C61 C62 106.5(4) . .
C60 C61 H21 126.7 . .
C62 C61 H21 126.7 . .
N7 C62 C63 119.4(3) . .
N7 C62 C61 110.5(3) . .
C63 C62 C61 130.0(4) . .
C49 C63 C62 128.1(4) 3_657 .
C49 C63 C70 116.5(3) 3_657 .
C62 C63 C70 115.4(3) . .
C65 C64 C69 115.6(4) . .
C65 C64 C58 121.0(4) . .
C69 C64 C58 123.3(4) . .
F5 C65 C64 119.6(4) . .
F5 C65 C66 116.7(4) . .
C64 C65 C66 123.6(4) . .
F4 C66 C67 119.8(4) . .
F4 C66 C65 121.2(4) . .
C67 C66 C65 118.9(4) . .
F3 C67 C66 119.9(5) . .
F3 C67 C68 119.7(5) . .
C66 C67 C68 120.4(4) . .
F2 C68 C69 120.2(5) . .
F2 C68 C67 120.3(4) . .
C69 C68 C67 119.4(4) . .
F1 C69 C68 118.0(4) . .
F1 C69 C64 120.0(3) . .
C68 C69 C64 122.0(4) . .
C75 C70 C71 115.9(4) . .
C75 C70 C63 123.9(4) . .
C71 C70 C63 120.2(4) . .
F6 C71 C72 118.4(4) . .
F6 C71 C70 119.3(4) . .
C72 C71 C70 122.3(4) . .
F7 C72 C73 119.9(4) . .
F7 C72 C71 119.9(4) . .
C73 C72 C71 120.2(4) . .
F8 C73 C72 120.1(4) . .
F8 C73 C74 120.0(4) . .
C72 C73 C74 119.8(4) . .
F9 C74 C73 120.9(4) . .
F9 C74 C75 120.0(4) . .
C73 C74 C75 119.1(4) . .
F10 C75 C70 119.8(4) . .
F10 C75 C74 117.4(4) . .
C70 C75 C74 122.8(4) . .
C77 C76 H125 109.5 . .
C77 C76 H126 109.5 . .
H125 C76 H126 109.5 . .
C77 C76 H127 109.5 . .
H125 C76 H127 109.5 . .
H126 C76 H127 109.5 . .
C78 C77 C76 115.5(12) . .
C78 C77 H44 108.4 . .
C76 C77 H44 108.4 . .
C78 C77 H45 108.4 . .
C76 C77 H45 108.4 . .
H44 C77 H45 107.5 . .
C77 C78 C79 110.1(10) . .
C77 C78 H46 109.6 . .
C79 C78 H46 109.6 . .
C77 C78 H47 109.6 . .
C79 C78 H47 109.6 . .
H46 C78 H47 108.2 . .
C78 C79 C80 106.7(9) . .
C78 C79 H48 110.4 . .
C80 C79 H48 110.4 . .
C78 C79 H49 110.4 . .
C80 C79 H49 110.4 . .
H48 C79 H49 108.6 . .
C79 C80 C81 108.8(9) . .
C79 C80 H50 109.9 . .
C81 C80 H50 109.9 . .
C79 C80 H51 109.9 . .
C81 C80 H51 109.9 . .
H50 C80 H51 108.3 . .
C82 C81 C80 110.5(10) . .
C82 C81 H52 109.5 . .
C80 C81 H52 109.5 . .
C82 C81 H53 109.5 . .
C80 C81 H53 109.5 . .
H52 C81 H53 108.1 . .
C81 C82 H54 109.5 . .
C81 C82 H55 109.5 . .
H54 C82 H55 109.5 . .
C81 C82 H56 109.5 . .
H54 C82 H56 109.5 . .
H55 C82 H56 109.5 . .
N4 Ni1 N1 88.79(13) . .
N4 Ni1 N3 91.10(13) . .
N1 Ni1 N3 179.26(13) . .
N4 Ni1 N2 179.41(13) . .
N1 Ni1 N2 91.18(14) . .
N3 Ni1 N2 88.94(13) . .
C97A C83A C84A 105(3) . .
C97A C83A C88A 135(3) . .
C84A C83A C88A 120.0 . .
C83A C84A C85A 120.0 . .
C83A C84A H57 120.0 . .
C85A C84A H57 120.0 . .
C84A C85A C86A 120.0 . .
C84A C85A H58 120.0 . .
C86A C85A H58 120.0 . .
C87A C86A C85A 120.0 . .
C87A C86A H59 120.0 . .
C85A C86A H59 120.0 . .
C86A C87A C88A 120.0 . .
C86A C87A H60 120.0 . .
C88A C87A H60 120.0 . .
C87A C88A C83A 120.0 . .
C87A C88A H61 120.0 . .
C83A C88A H61 120.0 . .
C83A C97A H62 109.5 . .
C83A C97A H63 109.5 . .
H62 C97A H63 109.5 . .
C83A C97A H64 109.5 . .
H62 C97A H64 109.5 . .
H63 C97A H64 109.5 . .
C84B C83B C88B 120.0 . .
C85B C84B C83B 120.0 . .
C84B C85B C86B 120.0 . .
C85B C86B C87B 120.0 . .
C85B C86B C97B 125.3(16) . .
C87B C86B C97B 114.4(16) . .
C88B C87B C86B 120.0 . .
C87B C88B C83B 120.0 . .
C41 C42A H73 109.5 . .
C41 C42A H74 109.5 . .
H73 C42A H74 109.5 . .
C41 C42A H75 109.5 . .
H73 C42A H75 109.5 . .
H74 C42A H75 109.5 . .
C41 C43A H76 109.5 . .
C41 C43A H77 109.5 . .
H76 C43A H77 109.5 . .
C41 C43A H78 109.5 . .
H76 C43A H78 109.5 . .
H77 C43A H78 109.5 . .
C41 C44A H79 109.5 . .
C41 C44A H80 109.5 . .
H79 C44A H80 109.5 . .
C41 C44A H81 109.5 . .
H79 C44A H81 109.5 . .
H80 C44A H81 109.5 . .
C41 C42B H82 109.5 . .
C41 C42B H83 109.5 . .
H82 C42B H83 109.5 . .
C41 C42B H84 109.5 . .
H82 C42B H84 109.5 . .
H83 C42B H84 109.5 . .
C41 C43B H85 109.5 . .
C41 C43B H86 109.5 . .
H85 C43B H86 109.5 . .
C41 C43B H87 109.5 . .
H85 C43B H87 109.5 . .
H86 C43B H87 109.5 . .
C41 C44B H88 109.5 . .
C41 C44B H89 109.5 . .
H88 C44B H89 109.5 . .
C41 C44B H90 109.5 . .
H88 C44B H90 109.5 . .
H89 C44B H90 109.5 . .
C27 C28A H91 109.5 . .
C27 C28A H92 109.5 . .
H91 C28A H92 109.5 . .
C27 C28A H93 109.5 . .
H91 C28A H93 109.5 . .
H92 C28A H93 109.5 . .
C27 C29A H94 109.5 . .
C27 C29A H95 109.5 . .
H94 C29A H95 109.5 . .
C27 C29A H96 109.5 . .
H94 C29A H96 109.5 . .
H95 C29A H96 109.5 . .
C27 C30A H97 109.5 . .
C27 C30A H98 109.5 . .
H97 C30A H98 109.5 . .
C27 C30A H99 109.5 . .
H97 C30A H99 109.5 . .
H98 C30A H99 109.5 . .
C27 C28B H100 109.5 . .
C27 C28B H101 109.5 . .
H100 C28B H101 109.5 . .
C27 C28B H102 109.5 . .
H100 C28B H102 109.5 . .
H101 C28B H102 109.5 . .
C27 C29B H103 109.5 . .
C27 C29B H104 109.5 . .
H103 C29B H104 109.5 . .
C27 C29B H105 109.5 . .
H103 C29B H105 109.5 . .
H104 C29B H105 109.5 . .
C27 C30B H106 109.5 . .
C27 C30B H107 109.5 . .
H106 C30B H107 109.5 . .
C27 C30B H108 109.5 . .
H106 C30B H108 109.5 . .
H107 C30B H108 109.5 . .
C90 C89 C91 114.1(12) . .
C90 C89 H128 108.7 . .
C91 C89 H128 108.7 . .
C90 C89 H129 108.7 . .
C91 C89 H129 108.7 . .
H128 C89 H129 107.6 . .
C89 C90 C102 130.5(14) . .
C89 C90 H130 104.6 . .
C102 C90 H130 104.6 . .
C89 C90 H131 104.6 . .
C102 C90 H131 104.6 . .
H130 C90 H131 105.7 . .
C96 C91 C89 106.2(13) . .
C96 C91 H132 110.5 . .
C89 C91 H132 110.5 . .
C96 C91 H133 110.5 . .
C89 C91 H133 110.5 . .
H132 C91 H133 108.7 . .
C91 C96 C99 106.6(12) . .
C91 C96 H134 110.4 . .
C99 C96 H134 110.4 . .
C91 C96 H135 110.4 . .
C99 C96 H135 110.4 . .
H134 C96 H135 108.6 . .
C101 C99 C96 113.9(14) . .
C101 C99 H136 108.8 . .
C96 C99 H136 108.8 . .
C101 C99 H137 108.8 . .
C96 C99 H137 108.8 . .
H136 C99 H137 107.7 . .
C99 C101 H138 109.5 . .
C99 C101 H139 109.5 . .
H138 C101 H139 109.5 . .
C99 C101 H140 109.5 . .
H138 C101 H140 109.5 . .
H139 C101 H140 109.5 . .
C90 C102 H141 109.5 . .
C90 C102 H142 109.5 . .
H141 C102 H142 109.5 . .
C90 C102 H143 109.5 . .
H141 C102 H143 109.5 . .
H142 C102 H143 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C69 1.343(5) .
F2 C68 1.341(5) .
F3 C67 1.343(5) .
F4 C66 1.339(5) .
F5 C65 1.357(5) .
F6 C71 1.331(5) .
F7 C72 1.343(5) .
F8 C73 1.339(5) .
F9 C74 1.342(5) .
F10 C75 1.352(5) .
N1 C1 1.376(5) .
N1 C4 1.382(5) .
N1 Ni1 1.956(3) .
N2 C9 1.380(5) .
N2 C6 1.386(5) .
N2 Ni1 1.958(3) .
N3 C14 1.376(5) .
N3 C11 1.384(5) .
N3 Ni1 1.957(3) .
N4 C19 1.374(5) .
N4 C16 1.386(5) .
N4 Ni1 1.951(3) .
N5 C52 1.373(5) .
N5 C49 1.389(5) .
N6 C57 1.361(5) .
N6 C54 1.364(5) .
N6 H22 0.8800 .
N7 C62 1.358(5) .
N7 C59 1.365(5) .
C1 C20 1.382(6) .
C1 C2 1.443(6) .
C2 C3 1.329(6) .
C2 H1 0.9500 .
C3 C4 1.439(6) .
C3 H2 0.9500 .
C4 C5 1.375(6) .
C5 C6 1.369(6) .
C5 C53 1.505(6) .
C6 C7 1.436(6) .
C7 C8 1.342(6) .
C7 H3 0.9500 .
C8 C9 1.434(6) .
C8 H4 0.9500 .
C9 C10 1.384(6) .
C10 C11 1.374(5) .
C10 C21 1.507(5) .
C11 C12 1.440(5) .
C12 C13 1.321(6) .
C12 H5 0.9500 .
C13 C14 1.441(5) .
C13 H6 0.9500 .
C14 C15 1.358(5) .
C15 C16 1.375(5) .
C15 H7 0.9500 .
C16 C17 1.423(5) .
C17 C18 1.332(6) .
C17 H8 0.9500 .
C18 C19 1.435(5) .
C18 H9 0.9500 .
C19 C20 1.385(5) .
C20 C35 1.514(5) .
C21 C22 1.380(6) .
C21 C26 1.385(6) .
C22 C23 1.398(5) .
C22 H10 0.9500 .
C23 C24 1.400(6) .
C23 C31 1.523(6) .
C24 C25 1.386(7) .
C24 H11 0.9500 .
C25 C26 1.401(6) .
C25 C27 1.529(7) .
C26 H12 0.9500 .
C27 C29B 1.161(14) .
C27 C28A 1.471(19) .
C27 C30A 1.482(9) .
C27 C30B 1.478(19) .
C27 C29A 1.773(12) .
C27 C28B 1.949(14) .
C31 C34 1.520(6) .
C31 C32 1.530(7) .
C31 C33 1.550(8) .
C32 H23 0.9800 .
C32 H24 0.9800 .
C32 H25 0.9800 .
C33 H26 0.9800 .
C33 H27 0.9800 .
C33 H28 0.9800 .
C34 H29 0.9800 .
C34 H30 0.9800 .
C34 H31 0.9800 .
C35 C36 1.380(6) .
C35 C40 1.392(6) .
C36 C37 1.389(6) .
C36 H13 0.9500 .
C37 C38 1.396(6) .
C37 C41 1.522(7) .
C38 C39 1.411(6) .
C38 H14 0.9500 .
C39 C40 1.384(6) .
C39 C45 1.524(6) .
C40 H15 0.9500 .
C41 C43B 1.399(15) .
C41 C43A 1.421(13) .
C41 C44A 1.443(18) .
C41 C44B 1.48(2) .
C41 C42A 1.792(12) .
C41 C42B 1.944(15) .
C45 C47 1.517(7) .
C45 C48 1.524(8) .
C45 C46 1.557(7) .
C46 H32 0.9800 .
C46 H33 0.9800 .
C46 H34 0.9800 .
C47 H35 0.9800 .
C47 H36 0.9800 .
C47 H37 0.9800 .
C48 H38 0.9800 .
C48 H39 0.9800 .
C48 H40 0.9800 .
C49 C63 1.391(5) 3_657
C49 C50 1.414(6) .
C50 C51 1.356(6) .
C50 H16 0.9500 .
C51 C52 1.426(6) .
C51 H17 0.9500 .
C52 C53 1.399(6) .
C53 C54 1.396(6) .
C54 C55 1.454(6) .
C55 C56 1.342(6) .
C55 H18 0.9500 .
C56 C57 1.455(6) .
C56 H19 0.9500 .
C57 C58 1.414(5) .
C58 C59 1.393(5) .
C58 C64 1.498(5) .
C59 C60 1.471(5) .
C60 C61 1.348(6) .
C60 H20 0.9500 .
C61 C62 1.463(5) .
C61 H21 0.9500 .
C62 C63 1.406(5) .
C63 C49 1.391(5) 3_657
C63 C70 1.504(5) .
C64 C65 1.372(6) .
C64 C69 1.405(6) .
C65 C66 1.377(6) .
C66 C67 1.363(7) .
C67 C68 1.381(7) .
C68 C69 1.373(6) .
C70 C75 1.374(6) .
C70 C71 1.399(6) .
C71 C72 1.368(6) .
C72 C73 1.365(6) .
C73 C74 1.379(7) .
C74 C75 1.388(6) .
C76 C77 1.564(16) .
C76 H125 0.9800 .
C76 H126 0.9800 .
C76 H127 0.9800 .
C77 C78 1.436(13) .
C77 H44 0.9900 .
C77 H45 0.9900 .
C78 C79 1.518(12) .
C78 H46 0.9900 .
C78 H47 0.9900 .
C79 C80 1.544(13) .
C79 H48 0.9900 .
C79 H49 0.9900 .
C80 C81 1.591(13) .
C80 H50 0.9900 .
C80 H51 0.9900 .
C81 C82 1.554(16) .
C81 H52 0.9900 .
C81 H53 0.9900 .
C82 H54 0.9800 .
C82 H55 0.9800 .
C82 H56 0.9800 .
C83A C97A 1.389(9) .
C83A C84A 1.3900 .
C83A C88A 1.3900 .
C84A C85A 1.3900 .
C84A H57 0.9500 .
C85A C86A 1.3900 .
C85A H58 0.9500 .
C86A C87A 1.3900 .
C86A H59 0.9500 .
C87A C88A 1.3900 .
C87A H60 0.9500 .
C88A H61 0.9500 .
C97A H62 0.9800 .
C97A H63 0.9800 .
C97A H64 0.9800 .
C83B C84B 1.3900 .
C83B C88B 1.3900 .
C84B C85B 1.3900 .
C85B C86B 1.3900 .
C86B C87B 1.3900 .
C86B C97B 1.85(3) .
C87B C88B 1.3900 .
C42A H73 0.9800 .
C42A H74 0.9800 .
C42A H75 0.9800 .
C43A H76 0.9800 .
C43A H77 0.9800 .
C43A H78 0.9800 .
C44A H79 0.9800 .
C44A H80 0.9800 .
C44A H81 0.9800 .
C42B H82 0.9800 .
C42B H83 0.9800 .
C42B H84 0.9800 .
C43B H85 0.9800 .
C43B H86 0.9800 .
C43B H87 0.9800 .
C44B H88 0.9800 .
C44B H89 0.9800 .
C44B H90 0.9800 .
C28A H91 0.9800 .
C28A H92 0.9800 .
C28A H93 0.9800 .
C29A H94 0.9800 .
C29A H95 0.9800 .
C29A H96 0.9800 .
C30A H97 0.9800 .
C30A H98 0.9800 .
C30A H99 0.9800 .
C28B H100 0.9800 .
C28B H101 0.9800 .
C28B H102 0.9800 .
C29B H103 0.9800 .
C29B H104 0.9800 .
C29B H105 0.9800 .
C30B H106 0.9800 .
C30B H107 0.9800 .
C30B H108 0.9800 .
C89 C90 1.366(13) .
C89 C91 1.656(14) .
C89 H128 0.9900 .
C89 H129 0.9900 .
C90 C102 1.432(14) .
C90 H130 0.9900 .
C90 H131 0.9900 .
C91 C96 1.343(15) .
C91 H132 0.9900 .
C91 H133 0.9900 .
C96 C99 1.768(15) .
C96 H134 0.9900 .
C96 H135 0.9900 .
C99 C101 1.263(12) .
C99 H136 0.9900 .
C99 H137 0.9900 .
C101 H138 0.9800 .
C101 H139 0.9800 .
C101 H140 0.9800 .
C102 H141 0.9800 .
C102 H142 0.9800 .
C102 H143 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N6 H22 N5 0.88 2.38 2.914(4) 119.0
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
C4 N1 C1 C20 -178.5(4) . .
Ni1 N1 C1 C20 2.1(6) . .
C4 N1 C1 C2 0.1(4) . .
Ni1 N1 C1 C2 -179.3(3) . .
N1 C1 C2 C3 -0.5(5) . .
C20 C1 C2 C3 178.1(4) . .
C1 C2 C3 C4 0.8(5) . .
C1 N1 C4 C5 -176.4(4) . .
Ni1 N1 C4 C5 3.0(6) . .
C1 N1 C4 C3 0.4(4) . .
Ni1 N1 C4 C3 179.8(3) . .
C2 C3 C4 C5 176.1(4) . .
C2 C3 C4 N1 -0.8(5) . .
N1 C4 C5 C6 1.2(7) . .
C3 C4 C5 C6 -175.1(4) . .
N1 C4 C5 C53 179.6(4) . .
C3 C4 C5 C53 3.2(6) . .
C4 C5 C6 N2 -1.5(7) . .
C53 C5 C6 N2 -179.8(4) . .
C4 C5 C6 C7 175.9(4) . .
C53 C5 C6 C7 -2.5(6) . .
C9 N2 C6 C5 176.7(4) . .
Ni1 N2 C6 C5 -2.6(6) . .
C9 N2 C6 C7 -0.9(4) . .
Ni1 N2 C6 C7 179.8(3) . .
C5 C6 C7 C8 -175.7(4) . .
N2 C6 C7 C8 2.1(5) . .
C6 C7 C8 C9 -2.3(5) . .
C6 N2 C9 C10 177.8(4) . .
Ni1 N2 C9 C10 -2.9(6) . .
C6 N2 C9 C8 -0.5(4) . .
Ni1 N2 C9 C8 178.8(3) . .
C7 C8 C9 N2 1.8(5) . .
C7 C8 C9 C10 -176.6(4) . .
N2 C9 C10 C11 -4.8(6) . .
C8 C9 C10 C11 173.3(4) . .
N2 C9 C10 C21 177.1(4) . .
C8 C9 C10 C21 -4.8(6) . .
C9 C10 C11 N3 6.4(6) . .
C21 C10 C11 N3 -175.6(4) . .
C9 C10 C11 C12 -170.9(4) . .
C21 C10 C11 C12 7.2(6) . .
C14 N3 C11 C10 -177.3(4) . .
Ni1 N3 C11 C10 -0.2(5) . .
C14 N3 C11 C12 0.3(4) . .
Ni1 N3 C11 C12 177.4(2) . .
C10 C11 C12 C13 176.4(4) . .
N3 C11 C12 C13 -1.3(4) . .
C11 C12 C13 C14 1.7(4) . .
C11 N3 C14 C15 -177.2(4) . .
Ni1 N3 C14 C15 5.7(5) . .
C11 N3 C14 C13 0.7(4) . .
Ni1 N3 C14 C13 -176.4(2) . .
C12 C13 C14 C15 176.3(4) . .
C12 C13 C14 N3 -1.5(4) . .
N3 C14 C15 C16 2.6(6) . .
C13 C14 C15 C16 -174.9(4) . .
C14 C15 C16 N4 -4.0(6) . .
C14 C15 C16 C17 175.8(4) . .
C19 N4 C16 C15 179.1(4) . .
Ni1 N4 C16 C15 -3.1(5) . .
C19 N4 C16 C17 -0.7(4) . .
Ni1 N4 C16 C17 177.0(2) . .
C15 C16 C17 C18 -177.9(4) . .
N4 C16 C17 C18 1.9(4) . .
C16 C17 C18 C19 -2.2(4) . .
C16 N4 C19 C20 174.3(4) . .
Ni1 N4 C19 C20 -3.3(5) . .
C16 N4 C19 C18 -0.7(4) . .
Ni1 N4 C19 C18 -178.4(2) . .
C17 C18 C19 N4 1.9(4) . .
C17 C18 C19 C20 -173.2(4) . .
N1 C1 C20 C19 2.7(6) . .
C2 C1 C20 C19 -175.7(4) . .
N1 C1 C20 C35 179.9(3) . .
C2 C1 C20 C35 1.5(6) . .
N4 C19 C20 C1 -2.1(6) . .
C18 C19 C20 C1 172.3(4) . .
N4 C19 C20 C35 -179.3(3) . .
C18 C19 C20 C35 -4.9(6) . .
C11 C10 C21 C22 64.8(5) . .
C9 C10 C21 C22 -117.1(5) . .
C11 C10 C21 C26 -115.3(5) . .
C9 C10 C21 C26 62.9(6) . .
C26 C21 C22 C23 -0.5(7) . .
C10 C21 C22 C23 179.5(4) . .
C21 C22 C23 C24 -0.9(7) . .
C21 C22 C23 C31 -177.2(4) . .
C22 C23 C24 C25 0.6(7) . .
C31 C23 C24 C25 176.8(5) . .
C23 C24 C25 C26 1.2(8) . .
C23 C24 C25 C27 -177.9(6) . .
C22 C21 C26 C25 2.3(7) . .
C10 C21 C26 C25 -177.6(5) . .
C24 C25 C26 C21 -2.6(8) . .
C27 C25 C26 C21 176.5(5) . .
C24 C25 C27 C29B 59.5(14) . .
C26 C25 C27 C29B -119.6(11) . .
C24 C25 C27 C28A -129.1(9) . .
C26 C25 C27 C28A 51.8(11) . .
C24 C25 C27 C30A 8.4(11) . .
C26 C25 C27 C30A -170.6(7) . .
C24 C25 C27 C30B -136.6(10) . .
C26 C25 C27 C30B 44.3(11) . .
C24 C25 C27 C29A 120.0(6) . .
C26 C25 C27 C29A -59.0(7) . .
C24 C25 C27 C28B -44.6(8) . .
C26 C25 C27 C28B 136.4(6) . .
C22 C23 C31 C34 -166.8(4) . .
C24 C23 C31 C34 17.1(7) . .
C22 C23 C31 C32 72.2(6) . .
C24 C23 C31 C32 -103.9(6) . .
C22 C23 C31 C33 -48.1(6) . .
C24 C23 C31 C33 135.8(5) . .
C1 C20 C35 C36 -62.8(5) . .
C19 C20 C35 C36 114.5(5) . .
C1 C20 C35 C40 116.1(4) . .
C19 C20 C35 C40 -66.6(5) . .
C40 C35 C36 C37 -1.0(7) . .
C20 C35 C36 C37 177.9(4) . .
C35 C36 C37 C38 0.5(8) . .
C35 C36 C37 C41 -178.6(5) . .
C36 C37 C38 C39 1.0(8) . .
C41 C37 C38 C39 -179.9(6) . .
C37 C38 C39 C40 -1.9(7) . .
C37 C38 C39 C45 -178.3(5) . .
C38 C39 C40 C35 1.5(6) . .
C45 C39 C40 C35 177.7(4) . .
C36 C35 C40 C39 -0.1(6) . .
C20 C35 C40 C39 -179.0(4) . .
C36 C37 C41 C43B 170.2(11) . .
C38 C37 C41 C43B -8.9(14) . .
C36 C37 C41 C43A 134.8(8) . .
C38 C37 C41 C43A -44.4(10) . .
C36 C37 C41 C44A -12.8(12) . .
C38 C37 C41 C44A 168.1(9) . .
C36 C37 C41 C44B -33.8(13) . .
C38 C37 C41 C44B 147.0(10) . .
C36 C37 C41 C42A -118.9(6) . .
C38 C37 C41 C42A 61.9(7) . .
C36 C37 C41 C42B 65.2(7) . .
C38 C37 C41 C42B -113.9(7) . .
C40 C39 C45 C47 143.6(5) . .
C38 C39 C45 C47 -40.3(6) . .
C40 C39 C45 C48 24.1(7) . .
C38 C39 C45 C48 -159.7(6) . .
C40 C39 C45 C46 -97.1(5) . .
C38 C39 C45 C46 79.1(5) . .
C52 N5 C49 C63 -177.0(4) . 3_657
C52 N5 C49 C50 1.5(4) . .
N5 C49 C50 C51 -0.5(5) . .
C63 C49 C50 C51 178.0(4) 3_657 .
C49 C50 C51 C52 -0.7(5) . .
C49 N5 C52 C53 177.8(4) . .
C49 N5 C52 C51 -2.0(4) . .
C50 C51 C52 N5 1.6(5) . .
C50 C51 C52 C53 -178.1(4) . .
N5 C52 C53 C54 0.3(7) . .
C51 C52 C53 C54 180.0(4) . .
N5 C52 C53 C5 177.5(4) . .
C51 C52 C53 C5 -2.8(6) . .
C6 C5 C53 C54 81.5(5) . .
C4 C5 C53 C54 -96.9(5) . .
C6 C5 C53 C52 -96.0(5) . .
C4 C5 C53 C52 85.6(5) . .
C57 N6 C54 C53 173.0(4) . .
C57 N6 C54 C55 -2.3(5) . .
C52 C53 C54 N6 4.1(7) . .
C5 C53 C54 N6 -173.2(4) . .
C52 C53 C54 C55 178.8(4) . .
C5 C53 C54 C55 1.5(6) . .
N6 C54 C55 C56 2.1(5) . .
C53 C54 C55 C56 -173.3(4) . .
C54 C55 C56 C57 -0.9(5) . .
C54 N6 C57 C58 -175.2(4) . .
C54 N6 C57 C56 1.7(4) . .
C55 C56 C57 N6 -0.5(5) . .
C55 C56 C57 C58 176.5(4) . .
N6 C57 C58 C59 -17.1(6) . .
C56 C57 C58 C59 166.4(4) . .
N6 C57 C58 C64 160.8(4) . .
C56 C57 C58 C64 -15.7(6) . .
C62 N7 C59 C58 178.5(3) . .
C62 N7 C59 C60 0.7(4) . .
C57 C58 C59 N7 176.2(4) . .
C64 C58 C59 N7 -1.7(5) . .
C57 C58 C59 C60 -6.6(6) . .
C64 C58 C59 C60 175.5(4) . .
N7 C59 C60 C61 -1.5(4) . .
C58 C59 C60 C61 -178.9(4) . .
C59 C60 C61 C62 1.5(4) . .
C59 N7 C62 C63 -175.2(3) . .
C59 N7 C62 C61 0.2(4) . .
C60 C61 C62 N7 -1.2(4) . .
C60 C61 C62 C63 173.6(4) . .
N7 C62 C63 C49 -168.3(4) . 3_657
C61 C62 C63 C49 17.3(7) . 3_657
N7 C62 C63 C70 13.2(5) . .
C61 C62 C63 C70 -161.2(4) . .
C59 C58 C64 C65 120.5(4) . .
C57 C58 C64 C65 -57.7(5) . .
C59 C58 C64 C69 -58.5(5) . .
C57 C58 C64 C69 123.3(4) . .
C69 C64 C65 F5 177.8(4) . .
C58 C64 C65 F5 -1.3(6) . .
C69 C64 C65 C66 0.7(6) . .
C58 C64 C65 C66 -178.4(4) . .
F5 C65 C66 F4 2.6(6) . .
C64 C65 C66 F4 179.7(4) . .
F5 C65 C66 C67 -177.4(4) . .
C64 C65 C66 C67 -0.2(7) . .
F4 C66 C67 F3 -0.4(7) . .
C65 C66 C67 F3 179.5(4) . .
F4 C66 C67 C68 -178.8(4) . .
C65 C66 C67 C68 1.1(7) . .
F3 C67 C68 F2 2.2(7) . .
C66 C67 C68 F2 -179.4(4) . .
F3 C67 C68 C69 179.1(4) . .
C66 C67 C68 C69 -2.5(7) . .
F2 C68 C69 F1 0.4(7) . .
C67 C68 C69 F1 -176.5(4) . .
F2 C68 C69 C64 179.9(4) . .
C67 C68 C69 C64 3.0(7) . .
C65 C64 C69 F1 177.5(4) . .
C58 C64 C69 F1 -3.5(6) . .
C65 C64 C69 C68 -2.1(6) . .
C58 C64 C69 C68 177.0(4) . .
C49 C63 C70 C75 62.6(5) 3_657 .
C62 C63 C70 C75 -118.8(5) . .
C49 C63 C70 C71 -118.8(4) 3_657 .
C62 C63 C70 C71 59.9(5) . .
C75 C70 C71 F6 -176.7(4) . .
C63 C70 C71 F6 4.6(6) . .
C75 C70 C71 C72 1.4(6) . .
C63 C70 C71 C72 -177.3(4) . .
F6 C71 C72 F7 -1.9(6) . .
C70 C71 C72 F7 -179.9(4) . .
F6 C71 C72 C73 177.4(4) . .
C70 C71 C72 C73 -0.7(7) . .
F7 C72 C73 F8 1.1(7) . .
C71 C72 C73 F8 -178.1(4) . .
F7 C72 C73 C74 178.0(4) . .
C71 C72 C73 C74 -1.2(7) . .
F8 C73 C74 F9 -2.1(7) . .
C72 C73 C74 F9 -179.0(4) . .
F8 C73 C74 C75 179.2(4) . .
C72 C73 C74 C75 2.3(7) . .
C71 C70 C75 F10 -179.1(3) . .
C63 C70 C75 F10 -0.4(6) . .
C71 C70 C75 C74 -0.2(6) . .
C63 C70 C75 C74 178.5(4) . .
F9 C74 C75 F10 -1.4(6) . .
C73 C74 C75 F10 177.3(4) . .
F9 C74 C75 C70 179.7(4) . .
C73 C74 C75 C70 -1.6(7) . .
C76 C77 C78 C79 172.4(9) . .
C77 C78 C79 C80 173.8(7) . .
C78 C79 C80 C81 172.7(6) . .
C79 C80 C81 C82 -171.1(8) . .
C19 N4 Ni1 N1 5.7(3) . .
C16 N4 Ni1 N1 -171.4(3) . .
C19 N4 Ni1 N3 -175.0(3) . .
C16 N4 Ni1 N3 7.8(3) . .
C19 N4 Ni1 N2 -81(14) . .
C16 N4 Ni1 N2 102(14) . .
C1 N1 Ni1 N4 -5.2(3) . .
C4 N1 Ni1 N4 175.6(3) . .
C1 N1 Ni1 N3 -86(11) . .
C4 N1 Ni1 N3 94(11) . .
C1 N1 Ni1 N2 174.3(3) . .
C4 N1 Ni1 N2 -5.0(3) . .
C14 N3 Ni1 N4 -9.0(3) . .
C11 N3 Ni1 N4 174.5(3) . .
C14 N3 Ni1 N1 72(11) . .
C11 N3 Ni1 N1 -104(11) . .
C14 N3 Ni1 N2 171.5(3) . .
C11 N3 Ni1 N2 -4.9(3) . .
C9 N2 Ni1 N4 -88(14) . .
C6 N2 Ni1 N4 91(14) . .
C9 N2 Ni1 N1 -174.4(3) . .
C6 N2 Ni1 N1 4.8(3) . .
C9 N2 Ni1 N3 6.4(3) . .
C6 N2 Ni1 N3 -174.5(3) . .
C97A C83A C84A C85A -179.9(5) . .
C88A C83A C84A C85A 0.0 . .
C83A C84A C85A C86A 0.0 . .
C84A C85A C86A C87A 0.0 . .
C85A C86A C87A C88A 0.0 . .
C86A C87A C88A C83A 0.0 . .
C97A C83A C88A C87A 179.9(7) . .
C84A C83A C88A C87A 0.0 . .
C88B C83B C84B C85B 0.0 . .
C83B C84B C85B C86B 0.0 . .
C84B C85B C86B C87B 0.0 . .
C84B C85B C86B C97B 172.8(11) . .
C85B C86B C87B C88B 0.0 . .
C97B C86B C87B C88B -173.5(10) . .
C86B C87B C88B C83B 0.0 . .
C84B C83B C88B C87B 0.0 . .
C91 C89 C90 C102 158.5(14) . .
C90 C89 C91 C96 149.8(15) . .
C89 C91 C96 C99 159.8(9) . .
C91 C96 C99 C101 50.5(17) . .
