#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/15/4331521.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331521
loop_
_publ_author_name
'Mori, Shigeki'
'Shimizu, Soji'
'Taniguchi, Ryuichiro'
'Osuka, Atsuhiro'
_publ_section_title
;
 Group 10 Metal Complexes ofmeso-Aryl-Substituted [26]Hexaphyrins with a
 Metal−Carbon Bond
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4127
_journal_page_last               4129
_journal_paper_doi               10.1021/ic050447e
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C73 H30 F30 N6 Ni '
_chemical_formula_sum            'C73 H30 F30 N6 Ni'
_chemical_formula_weight         1619.73
_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'
_cell_angle_alpha                90
_cell_angle_beta                 102.352(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.063(2)
_cell_length_b                   15.694(2)
_cell_length_c                   28.468(4)
_cell_measurement_reflns_used    NONE
_cell_measurement_temperature    296.1
_cell_volume                     6574.0(15)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9159
_diffrn_measured_fraction_theta_max 0.9159
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            38302
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3232.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.89
_refine_diff_density_min         -1.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.443
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         20617
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                20617
_reflns_number_total             37427
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic050447esup1.cif
_cod_data_source_block           '_F5-6-Ni'
_cod_original_cell_volume        6573.7(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C73 H30 F30 N6 Ni '
_cod_database_code               4331521
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni(1) Ni 0.37151(2) 0.13383(3) 0.208100(10) 0.01773(10) Uani 1.00 1 d .
F(1) F 0.48603(13) 0.3324(2) 0.36512(7) 0.0557(7) Uani 1.00 1 d .
F(2) F 0.5956(2) 0.3798(2) 0.44738(8) 0.0775(9) Uani 1.00 1 d .
F(3) F 0.7460(2) 0.2857(2) 0.48537(7) 0.0648(8) Uani 1.00 1 d .
F(4) F 0.7828(2) 0.1446(2) 0.43862(10) 0.0988(11) Uani 1.00 1 d .
F(5) F 0.6715(2) 0.0978(2) 0.35598(9) 0.0831(9) Uani 1.00 1 d .
F(6) F 0.6923(1) 0.0688(2) 0.14225(9) 0.0628(8) Uani 1.00 1 d .
F(7) F 0.8020(2) 0.1065(2) 0.08162(11) 0.0841(10) Uani 1.00 1 d .
F(8) F 0.7605(2) 0.2397(2) 0.01927(8) 0.0688(9) Uani 1.00 1 d .
F(9) F 0.6135(2) 0.3351(2) 0.02039(9) 0.0842(10) Uani 1.00 1 d .
F(10) F 0.5052(2) 0.2989(2) 0.08104(9) 0.0762(9) Uani 1.00 1 d .
F(11) F 0.1424(1) 0.06672(13) 0.03962(6) 0.0413(6) Uani 1.00 1 d .
F(12) F 0.05297(13) -0.03910(13) -0.02960(6) 0.0414(6) Uani 1.00 1 d .
F(13) F 0.05285(12) -0.20766(13) -0.01337(6) 0.0385(6) Uani 1.00 1 d .
F(14) F 0.14918(13) -0.27323(12) 0.07008(6) 0.0384(6) Uani 1.00 1 d .
F(15) F 0.24231(12) -0.16936(12) 0.13805(6) 0.0309(5) Uani 1.00 1 d .
F(16) F 0.33167(11) 0.34474(13) 0.28161(6) 0.0334(6) Uani 1.00 1 d .
F(17) F 0.46854(12) 0.4274(1) 0.25508(7) 0.0451(6) Uani 1.00 1 d .
F(18) F 0.47932(12) 0.4333(2) 0.16124(7) 0.0494(7) Uani 1.00 1 d .
F(19) F 0.34579(12) 0.3609(1) 0.09291(6) 0.0414(6) Uani 1.00 1 d .
F(20) F 0.21107(11) 0.27533(12) 0.11879(6) 0.0285(5) Uani 1.00 1 d .
F(21) F -0.15759(11) 0.30085(13) 0.29968(6) 0.0362(6) Uani 1.00 1 d .
F(22) F -0.26291(13) 0.3895(2) 0.34722(8) 0.0549(8) Uani 1.00 1 d .
F(23) F -0.1965(2) 0.4409(2) 0.43885(8) 0.0697(9) Uani 1.00 1 d .
F(24) F -0.0233(2) 0.3991(2) 0.48290(7) 0.0733(9) Uani 1.00 1 d .
F(25) F 0.0820(1) 0.3111(1) 0.43658(7) 0.0469(7) Uani 1.00 1 d .
F(26) F 0.28026(12) 0.08820(13) 0.48300(6) 0.0333(6) Uani 1.00 1 d .
F(27) F 0.37616(13) -0.0104(1) 0.55184(6) 0.0411(6) Uani 1.00 1 d .
F(28) F 0.48175(13) -0.1367(1) 0.52998(6) 0.0414(6) Uani 1.00 1 d .
F(29) F 0.49080(13) -0.16342(13) 0.43612(6) 0.0403(6) Uani 1.00 1 d .
F(30) F 0.39122(11) -0.07132(12) 0.36638(5) 0.0267(5) Uani 1.00 1 d .
N(1) N 0.4080(2) 0.1199(2) 0.35448(8) 0.0196(7) Uani 1.00 1 d .
N(2) N 0.4932(2) 0.1721(2) 0.22479(8) 0.0204(7) Uani 1.00 1 d .
N(3) N 0.3883(2) 0.0936(2) 0.14751(8) 0.0203(7) Uani 1.00 1 d .
N(4) N 0.2454(2) 0.1242(2) 0.18530(8) 0.0191(7) Uani 1.00 1 d .
N(5) N 0.0921(2) 0.2459(2) 0.27005(8) 0.0209(7) Uani 1.00 1 d .
N(6) N 0.1500(2) 0.1537(2) 0.35060(8) 0.0218(7) Uani 1.00 1 d .
C(1) C 0.3204(2) 0.0914(2) 0.34365(10) 0.0201(9) Uani 1.00 1 d .
C(2) C 0.2894(2) 0.0976(2) 0.29385(10) 0.0181(8) Uani 1.00 1 d .
C(3) C 0.3586(2) 0.1311(2) 0.27295(9) 0.0179(8) Uani 1.00 1 d .
C(4) C 0.4323(2) 0.1472(2) 0.31264(10) 0.0204(8) Uani 1.00 1 d .
C(5) C 0.5137(2) 0.1876(2) 0.31171(10) 0.0212(9) Uani 1.00 1 d .
C(6) C 0.5396(2) 0.2027(2) 0.26843(10) 0.0227(9) Uani 1.00 1 d .
C(7) C 0.6197(2) 0.2463(2) 0.26218(11) 0.0270(10) Uani 1.00 1 d .
C(8) C 0.6226(2) 0.2403(2) 0.21537(11) 0.0276(10) Uani 1.00 1 d .
C(9) C 0.5460(2) 0.1934(2) 0.19179(11) 0.0222(9) Uani 1.00 1 d .
C(10) C 0.5302(2) 0.1606(2) 0.14517(10) 0.0231(9) Uani 1.00 1 d .
C(11) C 0.4595(2) 0.1073(2) 0.12581(10) 0.0234(9) Uani 1.00 1 d .
C(12) C 0.4478(2) 0.0565(2) 0.08334(11) 0.0296(10) Uani 1.00 1 d .
C(13) C 0.3714(2) 0.0108(2) 0.07955(10) 0.0280(10) Uani 1.00 1 d .
C(14) C 0.3317(2) 0.0357(2) 0.11942(10) 0.0197(8) Uani 1.00 1 d .
C(15) C 0.2463(2) 0.0132(2) 0.12664(10) 0.0206(9) Uani 1.00 1 d .
C(16) C 0.2038(2) 0.0588(2) 0.15773(10) 0.0199(8) Uani 1.00 1 d .
C(17) C 0.1082(2) 0.0595(2) 0.15884(10) 0.0223(9) Uani 1.00 1 d .
C(18) C 0.0935(2) 0.1278(2) 0.18435(10) 0.0236(9) Uani 1.00 1 d .
C(19) C 0.1790(2) 0.1721(2) 0.19914(10) 0.0198(9) Uani 1.00 1 d .
C(20) C 0.1918(2) 0.2567(2) 0.21488(10) 0.0192(8) Uani 1.00 1 d .
C(21) C 0.1358(2) 0.2956(2) 0.24241(10) 0.0205(8) Uani 1.00 1 d .
C(22) C 0.1176(2) 0.3802(2) 0.25326(10) 0.0224(9) Uani 1.00 1 d .
C(23) C 0.0641(2) 0.3795(2) 0.28747(10) 0.0234(9) Uani 1.00 1 d .
C(24) C 0.0527(2) 0.2942(2) 0.30000(10) 0.0215(9) Uani 1.00 1 d .
C(25) C 0.0261(2) 0.2556(2) 0.34035(10) 0.0216(9) Uani 1.00 1 d .
C(26) C 0.0701(2) 0.1828(2) 0.36138(10) 0.0223(9) Uani 1.00 1 d .
C(27) C 0.0538(2) 0.1271(2) 0.39805(10) 0.0265(9) Uani 1.00 1 d .
C(28) C 0.1226(2) 0.0707(2) 0.40943(10) 0.0246(9) Uani 1.00 1 d .
C(29) C 0.1881(2) 0.0885(2) 0.38062(10) 0.0211(9) Uani 1.00 1 d .
C(30) C 0.2748(2) 0.0615(2) 0.38089(10) 0.0197(8) Uani 1.00 1 d .
C(31) C 0.5758(2) 0.2131(2) 0.35745(10) 0.0244(9) Uani 1.00 1 d .
C(32) C 0.5587(2) 0.2839(3) 0.38251(11) 0.0294(10) Uani 1.00 1 d .
C(33) C 0.6142(3) 0.3088(3) 0.42495(12) 0.0409(12) Uani 1.00 1 d .
C(34) C 0.6906(3) 0.2622(3) 0.44403(12) 0.0424(12) Uani 1.00 1 d .
C(35) C 0.7098(3) 0.1928(3) 0.4206(1) 0.0483(13) Uani 1.00 1 d .
C(36) C 0.6519(3) 0.1679(3) 0.37789(13) 0.0424(12) Uani 1.00 1 d .
C(37) C 0.5958(2) 0.1835(2) 0.11376(11) 0.0252(9) Uani 1.00 1 d .
C(38) C 0.6715(2) 0.1354(3) 0.11261(13) 0.0397(11) Uani 1.00 1 d .
C(39) C 0.7271(3) 0.1543(3) 0.0812(2) 0.0469(13) Uani 1.00 1 d .
C(40) C 0.7059(3) 0.2207(3) 0.04986(13) 0.0418(12) Uani 1.00 1 d .
C(41) C 0.6337(3) 0.2698(3) 0.05097(13) 0.0449(13) Uani 1.00 1 d .
C(42) C 0.5785(2) 0.2500(3) 0.08246(13) 0.0393(12) Uani 1.00 1 d .
C(43) C 0.1933(2) -0.0476(2) 0.09151(10) 0.0202(9) Uani 1.00 1 d .
C(44) C 0.1441(2) -0.0170(2) 0.04779(11) 0.0260(9) Uani 1.00 1 d .
C(45) C 0.0981(2) -0.0699(2) 0.01237(11) 0.0267(9) Uani 1.00 1 d .
C(46) C 0.0987(2) -0.1564(2) 0.02052(11) 0.0237(9) Uani 1.00 1 d .
C(47) C 0.1471(2) -0.1887(2) 0.06295(11) 0.0247(9) Uani 1.00 1 d .
C(48) C 0.1937(2) -0.1349(2) 0.09761(10) 0.0222(9) Uani 1.00 1 d .
C(49) C 0.2662(2) 0.3060(2) 0.20134(10) 0.0207(9) Uani 1.00 1 d .
C(50) C 0.3326(2) 0.3479(2) 0.23466(11) 0.0248(9) Uani 1.00 1 d .
C(51) C 0.4042(2) 0.3899(2) 0.22156(12) 0.0304(10) Uani 1.00 1 d .
C(52) C 0.4097(2) 0.3922(2) 0.17350(13) 0.0352(11) Uani 1.00 1 d .
C(53) C 0.3431(2) 0.3543(2) 0.13948(11) 0.0281(10) Uani 1.00 1 d .
C(54) C 0.2739(2) 0.3118(2) 0.15325(11) 0.0232(9) Uani 1.00 1 d .
C(55) C -0.0339(2) 0.3021(2) 0.36609(10) 0.0243(9) Uani 1.00 1 d .
C(56) C -0.1214(2) 0.3255(2) 0.34488(11) 0.0272(10) Uani 1.00 1 d .
C(57) C -0.1772(2) 0.3707(3) 0.36883(13) 0.0375(11) Uani 1.00 1 d .
C(58) C -0.1443(3) 0.3952(3) 0.4152(2) 0.0471(13) Uani 1.00 1 d .
C(59) C -0.0578(3) 0.3738(3) 0.43761(12) 0.0445(12) Uani 1.00 1 d .
C(60) C -0.0041(2) 0.3276(2) 0.41324(12) 0.0326(10) Uani 1.00 1 d .
C(61) C 0.3282(2) 0.0112(2) 0.42081(10) 0.0207(9) Uani 1.00 1 d .
C(62) C 0.3274(2) 0.0244(2) 0.46933(11) 0.0262(9) Uani 1.00 1 d .
C(63) C 0.3771(2) -0.0257(2) 0.50546(10) 0.0295(10) Uani 1.00 1 d .
C(64) C 0.4320(2) -0.0895(2) 0.49471(11) 0.0320(10) Uani 1.00 1 d .
C(65) C 0.4377(2) -0.1032(2) 0.44729(11) 0.0266(9) Uani 1.00 1 d .
C(66) C 0.3860(2) -0.0535(2) 0.41197(10) 0.0226(9) Uani 1.00 1 d .
C(67) C 0.5961(3) -0.1949(5) 0.3444(2) 0.105(2) Uani 1.00 1 d .
C(68) C 0.6815(4) -0.1437(4) 0.3532(2) 0.091(2) Uani 1.00 1 d .
C(69) C 0.6904(4) -0.0882(4) 0.3105(2) 0.094(2) Uani 1.00 1 d .
C(70) C 0.7759(4) -0.0436(4) 0.3164(3) 0.132(3) Uani 1.00 1 d .
C(71) C 0.7771(4) 0.0127(5) 0.2709(3) 0.136(3) Uani 1.00 1 d .
C(72) C 0.8548(5) 0.0726(6) 0.2776(3) 0.161(4) Uani 1.00 1 d .
C(73) C 0.8667(4) 0.1195(5) 0.2351(2) 0.122(3) Uani 1.00 1 d .
H(1) H 0.2306 0.0814 0.2767 0.021 Uiso 1.00 1 c R
H(2) H 0.6626 0.2746 0.2865 0.032 Uiso 1.00 1 c R
H(3) H 0.6682 0.2636 0.2007 0.034 Uiso 1.00 1 c R
H(4) H 0.4872 0.0555 0.0614 0.037 Uiso 1.00 1 c R
H(5) H 0.3480 -0.0304 0.0557 0.034 Uiso 1.00 1 c R
H(6) H 0.0641 0.0188 0.1443 0.027 Uiso 1.00 1 c R
H(7) H 0.0371 0.1442 0.1914 0.028 Uiso 1.00 1 c R
H(8) H 0.1380 0.4295 0.2394 0.026 Uiso 1.00 1 c R
H(9) H 0.0401 0.4281 0.3003 0.028 Uiso 1.00 1 c R
H(10) H 0.0021 0.1293 0.4122 0.033 Uiso 1.00 1 c R
H(11) H 0.1275 0.0266 0.4327 0.030 Uiso 1.00 1 c R
H(12) H 0.4463 0.1206 0.3857 0.023 Uiso 1.00 1 c R
H(13) H 0.0895 0.1854 0.2685 0.025 Uiso 1.00 1 c R
H(14) H 0.1759 0.1764 0.3256 0.028 Uiso 1.00 1 c R
H(15) H 0.5505 -0.1627 0.3550 0.126 Uiso 1.00 1 c R
H(16) H 0.5768 -0.2067 0.3111 0.126 Uiso 1.00 1 c R
H(17) H 0.6064 -0.2468 0.3619 0.126 Uiso 1.00 1 c R
H(18) H 0.7316 -0.1820 0.3593 0.108 Uiso 1.00 1 c R
H(19) H 0.6835 -0.1085 0.3805 0.108 Uiso 1.00 1 c R
H(20) H 0.6833 -0.1231 0.2826 0.118 Uiso 1.00 1 c R
H(21) H 0.6431 -0.0471 0.3061 0.118 Uiso 1.00 1 c R
H(22) H 0.8240 -0.0839 0.3207 0.174 Uiso 1.00 1 c R
H(23) H 0.7835 -0.0077 0.3439 0.174 Uiso 1.00 1 c R
H(24) H 0.7819 -0.0239 0.2449 0.172 Uiso 1.00 1 c R
H(25) H 0.7221 0.0442 0.2628 0.172 Uiso 1.00 1 c R
H(26) H 0.9089 0.0414 0.2898 0.199 Uiso 1.00 1 c R
H(27) H 0.8456 0.1134 0.3007 0.200 Uiso 1.00 1 c R
H(28) H 0.9050 0.0881 0.2189 0.153 Uiso 1.00 1 c R
H(29) H 0.8930 0.1738 0.2436 0.153 Uiso 1.00 1 c R
H(30) H 0.8082 0.1253 0.2147 0.153 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.339 1.112
;
International Tables for Crystallography
(1992, 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
N(3) Ni(1) N(2) 91.3(1)
N(4) Ni(1) N(2) 165.4(1)
C(3) Ni(1) N(2) 93.3(1)
Ni(1) N(2) C(6) 128.0(2)
Ni(1) N(2) C(9) 124.6(2)
N(4) Ni(1) N(3) 88.9(1)
C(3) Ni(1) N(3) 159.2(1)
Ni(1) N(3) C(11) 128.9(2)
Ni(1) N(3) C(14) 124.0(2)
C(3) Ni(1) N(4) 91.6(1)
Ni(1) N(4) C(16) 124.5(2)
Ni(1) N(4) C(19) 126.9(2)
Ni(1) C(3) C(2) 131.2(2)
Ni(1) C(3) C(4) 122.8(2)
F(1) C(32) C(31) 119.8(3)
F(1) C(32) C(33) 117.4(3)
F(2) C(33) C(32) 120.3(3)
F(2) C(33) C(34) 119.8(3)
F(3) C(34) C(33) 120.8(4)
F(3) C(34) C(35) 120.0(3)
F(4) C(35) C(34) 121.0(3)
F(4) C(35) C(36) 118.9(4)
F(5) C(36) C(31) 118.7(3)
F(5) C(36) C(35) 118.8(3)
F(6) C(38) C(37) 119.8(3)
F(6) C(38) C(39) 119.0(3)
F(7) C(39) C(38) 119.6(4)
F(7) C(39) C(40) 120.6(4)
F(8) C(40) C(39) 120.0(4)
F(8) C(40) C(41) 119.8(4)
F(9) C(41) C(40) 120.0(4)
F(9) C(41) C(42) 120.6(4)
F(10) C(42) C(37) 120.0(3)
F(10) C(42) C(41) 117.3(3)
F(11) C(44) C(43) 118.9(3)
F(11) C(44) C(45) 118.6(3)
F(12) C(45) C(44) 121.3(3)
F(12) C(45) C(46) 119.5(3)
F(13) C(46) C(45) 119.3(3)
F(13) C(46) C(47) 120.8(3)
F(14) C(47) C(46) 119.4(3)
F(14) C(47) C(48) 120.5(3)
F(15) C(48) C(43) 119.7(3)
F(15) C(48) C(47) 118.2(3)
F(16) C(50) C(49) 120.2(3)
F(16) C(50) C(51) 117.6(3)
F(17) C(51) C(50) 120.3(3)
F(17) C(51) C(52) 120.1(3)
F(18) C(52) C(53) 121.3(3)
F(18) C(52) C(51) 119.0(3)
F(19) C(53) C(54) 120.6(3)
F(19) C(53) C(52) 119.5(3)
F(20) C(54) C(49) 119.7(3)
F(20) C(54) C(53) 117.6(3)
F(21) C(56) C(55) 119.9(3)
F(21) C(56) C(57) 117.0(3)
F(22) C(57) C(56) 120.9(3)
F(22) C(57) C(58) 119.9(4)
F(23) C(58) C(57) 120.3(3)
F(23) C(58) C(59) 119.9(3)
F(24) C(59) C(58) 120.7(4)
F(24) C(59) C(60) 119.4(3)
F(25) C(60) C(55) 120.1(3)
F(25) C(60) C(59) 117.3(3)
F(26) C(62) C(61) 121.1(3)
F(26) C(62) C(63) 116.6(3)
F(27) C(63) C(62) 120.8(3)
F(27) C(63) C(64) 118.8(3)
F(28) C(64) C(63) 120.2(3)
F(28) C(64) C(65) 120.1(3)
F(29) C(65) C(64) 120.8(3)
F(29) C(65) C(66) 120.5(3)
F(30) C(66) C(61) 119.5(2)
F(30) C(66) C(65) 116.5(3)
N(1) C(1) C(2) 107.6(3)
C(4) N(1) C(1) 109.1(2)
N(1) C(1) C(30) 121.6(2)
N(1) C(4) C(3) 108.8(2)
N(1) C(4) C(5) 123.7(2)
N(2) C(6) C(5) 123.8(3)
C(9) N(2) C(6) 105.8(2)
N(2) C(6) C(7) 109.5(3)
N(2) C(9) C(10) 123.2(3)
N(2) C(9) C(8) 109.3(3)
N(3) C(11) C(10) 122.1(3)
C(14) N(3) C(11) 106.8(2)
N(3) C(11) C(12) 109.2(3)
N(3) C(14) C(15) 124.0(3)
N(3) C(14) C(13) 109.0(3)
N(4) C(16) C(15) 122.4(3)
C(19) N(4) C(16) 107.8(2)
N(4) C(16) C(17) 108.6(3)
N(4) C(19) C(20) 123.5(3)
N(4) C(19) C(18) 108.1(3)
N(5) C(21) C(20) 119.4(3)
N(5) C(21) C(22) 105.8(3)
C(24) N(5) C(21) 111.6(3)
N(5) C(24) C(25) 120.0(3)
N(5) C(24) C(23) 106.0(3)
N(6) C(26) C(25) 122.2(3)
N(6) C(26) C(27) 104.8(3)
C(29) N(6) C(26) 112.0(3)
N(6) C(29) C(28) 104.6(3)
N(6) C(29) C(30) 120.2(3)
C(1) C(2) C(3) 109.8(2)
C(30) C(1) C(2) 130.8(3)
C(1) C(30) C(29) 119.5(3)
C(1) C(30) C(61) 117.9(3)
C(2) C(3) C(4) 104.6(2)
C(3) C(4) C(5) 127.4(3)
C(4) C(5) C(6) 120.8(3)
C(4) C(5) C(31) 120.0(3)
C(31) C(5) C(6) 119.1(3)
C(5) C(6) C(7) 126.6(3)
C(5) C(31) C(32) 121.3(3)
C(5) C(31) C(36) 123.1(3)
C(6) C(7) C(8) 107.3(3)
C(7) C(8) C(9) 108.1(3)
C(8) C(9) C(10) 126.9(3)
C(9) C(10) C(11) 124.4(3)
C(9) C(10) C(37) 118.4(3)
C(37) C(10) C(11) 117.2(3)
C(10) C(11) C(12) 128.7(3)
C(10) C(37) C(38) 122.3(3)
C(10) C(37) C(42) 120.8(3)
C(11) C(12) C(13) 108.4(3)
C(12) C(13) C(14) 106.5(3)
C(13) C(14) C(15) 126.7(3)
C(14) C(15) C(16) 121.8(3)
C(14) C(15) C(43) 116.5(3)
C(15) C(16) C(17) 127.7(3)
C(43) C(15) C(16) 120.2(3)
C(15) C(43) C(44) 119.2(3)
C(15) C(43) C(48) 124.4(2)
C(16) C(17) C(18) 107.3(3)
C(17) C(18) C(19) 107.6(3)
C(18) C(19) C(20) 127.0(3)
C(19) C(20) C(49) 118.2(3)
C(19) C(20) C(21) 122.1(3)
C(49) C(20) C(21) 119.7(3)
C(20) C(21) C(22) 134.5(3)
C(20) C(49) C(50) 123.1(3)
C(20) C(49) C(54) 121.0(2)
C(21) C(22) C(23) 108.4(3)
C(22) C(23) C(24) 107.9(3)
C(23) C(24) C(25) 132.7(3)
C(24) C(25) C(55) 119.8(3)
C(24) C(25) C(26) 120.3(3)
C(55) C(25) C(26) 118.7(3)
C(25) C(26) C(27) 132.8(3)
C(25) C(55) C(56) 123.1(3)
C(25) C(55) C(60) 121.4(3)
C(26) C(27) C(28) 109.6(3)
C(27) C(28) C(29) 108.7(3)
C(28) C(29) C(30) 134.8(3)
C(29) C(30) C(61) 122.1(3)
C(30) C(61) C(62) 124.3(3)
C(30) C(61) C(66) 120.7(3)
C(31) C(32) C(33) 122.7(3)
C(36) C(31) C(32) 115.6(3)
C(31) C(36) C(35) 122.5(4)
C(32) C(33) C(34) 119.9(4)
C(33) C(34) C(35) 119.2(3)
C(34) C(35) C(36) 120.0(4)
C(37) C(38) C(39) 121.2(3)
C(42) C(37) C(38) 116.7(3)
C(37) C(42) C(41) 122.7(3)
C(38) C(39) C(40) 119.8(4)
C(39) C(40) C(41) 120.2(4)
C(40) C(41) C(42) 119.4(4)
C(43) C(44) C(45) 122.5(3)
C(48) C(43) C(44) 116.3(3)
C(43) C(48) C(47) 122.1(3)
C(44) C(45) C(46) 119.2(3)
C(45) C(46) C(47) 119.8(3)
C(46) C(47) C(48) 120.1(3)
C(54) C(49) C(50) 116.0(3)
C(49) C(50) C(51) 122.1(3)
C(49) C(54) C(53) 122.8(3)
C(50) C(51) C(52) 119.6(3)
C(51) C(52) C(53) 119.6(3)
C(52) C(53) C(54) 119.8(3)
C(55) C(56) C(57) 123.0(3)
C(60) C(55) C(56) 115.5(3)
C(55) C(60) C(59) 122.5(3)
C(56) C(57) C(58) 119.2(3)
C(57) C(58) C(59) 119.8(4)
C(58) C(59) C(60) 119.9(3)
C(61) C(62) C(63) 122.2(3)
C(66) C(61) C(62) 115.0(3)
C(61) C(66) C(65) 124.0(3)
C(62) C(63) C(64) 120.3(3)
C(63) C(64) C(65) 119.7(3)
C(64) C(65) C(66) 118.7(3)
C(67) C(68) C(69) 113.2(4)
C(68) C(69) C(70) 114.3(5)
C(69) C(70) C(71) 110.1(5)
C(70) C(71) C(72) 113.5(6)
C(71) C(72) C(73) 116.6(6)
H(12) N(1) C(1) 125.3882
H(12) N(1) C(4) 125.5055
H(13) N(5) C(21) 124.1591
H(13) N(5) C(24) 124.2616
H(14) N(6) C(26) 123.9604
H(14) N(6) C(29) 124.0213
C(1) C(2) H(1) 125.1644
H(1) C(2) C(3) 125.0601
C(6) C(7) H(2) 126.4084
H(2) C(7) C(8) 126.3243
C(7) C(8) H(3) 126.0652
H(3) C(8) C(9) 125.8452
C(11) C(12) H(4) 125.8729
H(4) C(12) C(13) 125.7462
C(12) C(13) H(5) 127.0545
H(5) C(13) C(14) 126.4481
C(16) C(17) H(6) 126.2796
H(6) C(17) C(18) 126.4116
C(17) C(18) H(7) 126.1901
H(7) C(18) C(19) 126.1861
C(21) C(22) H(8) 125.6711
H(8) C(22) C(23) 125.9154
C(22) C(23) H(9) 125.9856
H(9) C(23) C(24) 126.1469
C(26) C(27) H(10) 125.0250
H(10) C(27) C(28) 125.3887
C(27) C(28) H(11) 125.8917
H(11) C(28) C(29) 125.4056
C(67) C(68) H(19) 108.9682
H(15) C(67) C(68) 108.4970
H(17) C(67) C(68) 109.5520
H(16) C(67) C(68) 109.8771
C(67) C(68) H(18) 108.2392
H(17) C(67) H(15) 109.7487
H(16) C(67) H(15) 109.4761
H(17) C(67) H(16) 109.6715
H(19) C(68) C(69) 109.1602
C(68) C(69) H(21) 107.5660
H(18) C(68) C(69) 107.7932
C(68) C(69) H(20) 108.9006
H(19) C(68) H(18) 109.4569
H(21) C(69) C(70) 108.1469
C(69) C(70) H(23) 109.4744
H(20) C(69) C(70) 108.4039
C(69) C(70) H(22) 109.2203
H(21) C(69) H(20) 109.4551
H(23) C(70) C(71) 108.9102
C(70) C(71) H(25) 109.1857
C(70) C(71) H(24) 108.5443
H(22) C(70) C(71) 109.6589
H(23) C(70) H(22) 109.4656
H(25) C(71) C(72) 108.9436
C(71) C(72) H(27) 106.8247
H(24) C(71) C(72) 107.1001
C(71) C(72) H(26) 108.2107
H(25) C(71) H(24) 109.4643
H(27) C(72) C(73) 107.1428
C(72) C(73) H(28) 109.5935
C(72) C(73) H(30) 107.0344
H(26) C(72) C(73) 108.4398
C(72) C(73) H(29) 111.1832
H(27) C(72) H(26) 109.4599
H(30) C(73) H(28) 109.4738
H(29) C(73) H(28) 109.0145
H(30) C(73) H(29) 110.5124
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni(1) N(2) 1.891(2)
Ni(1) N(3) 1.904(2)
Ni(1) N(4) 1.878(2)
Ni(1) C(3) 1.898(3)
F(1) C(32) 1.338(4)
F(2) C(33) 1.344(5)
F(3) C(34) 1.341(4)
F(4) C(35) 1.343(5)
F(5) C(36) 1.328(5)
F(6) C(38) 1.336(5)
F(7) C(39) 1.352(5)
F(8) C(40) 1.353(5)
F(9) C(41) 1.337(5)
F(10) C(42) 1.338(4)
F(11) C(44) 1.334(4)
F(12) C(45) 1.333(3)
F(13) C(46) 1.331(4)
F(14) C(47) 1.342(4)
F(15) C(48) 1.339(3)
F(16) C(50) 1.341(4)
F(17) C(51) 1.342(4)
F(18) C(52) 1.338(4)
F(19) C(53) 1.339(4)
F(20) C(54) 1.338(3)
F(21) C(56) 1.342(3)
F(22) C(57) 1.339(4)
F(23) C(58) 1.346(5)
F(24) C(59) 1.343(4)
F(25) C(60) 1.350(4)
F(26) C(62) 1.333(4)
F(27) C(63) 1.345(3)
F(28) C(64) 1.341(4)
F(29) C(65) 1.320(4)
F(30) C(66) 1.346(3)
N(1) C(1) 1.365(4)
N(1) C(4) 1.387(4)
N(2) C(6) 1.376(3)
N(2) C(9) 1.394(4)
N(3) C(11) 1.364(4)
N(3) C(14) 1.378(4)
N(4) C(16) 1.360(4)
N(4) C(19) 1.374(4)
N(5) C(21) 1.373(4)
N(5) C(24) 1.367(4)
N(6) C(26) 1.381(4)
N(6) C(29) 1.377(4)
C(1) C(2) 1.398(4)
C(1) C(30) 1.458(4)
C(2) C(3) 1.408(4)
C(3) C(4) 1.427(3)
C(4) C(5) 1.386(4)
C(5) C(6) 1.390(4)
C(5) C(31) 1.487(4)
C(6) C(7) 1.430(4)
C(7) C(8) 1.346(5)
C(8) C(9) 1.412(4)
C(9) C(10) 1.395(4)
C(10) C(11) 1.374(4)
C(10) C(37) 1.511(5)
C(11) C(12) 1.427(4)
C(12) C(13) 1.341(5)
C(13) C(14) 1.445(4)
C(14) C(15) 1.391(4)
C(15) C(16) 1.396(4)
C(15) C(43) 1.486(4)
C(16) C(17) 1.448(4)
C(17) C(18) 1.340(5)
C(18) C(19) 1.445(4)
C(19) C(20) 1.401(5)
C(20) C(21) 1.408(4)
C(20) C(49) 1.479(4)
C(21) C(22) 1.404(5)
C(22) C(23) 1.390(4)
C(23) C(24) 1.405(5)
C(24) C(25) 1.429(4)
C(25) C(26) 1.391(4)
C(25) C(55) 1.473(5)
C(26) C(27) 1.422(5)
C(27) C(28) 1.349(4)
C(28) C(29) 1.438(5)
C(29) C(30) 1.371(4)
C(30) C(61) 1.474(4)
C(31) C(32) 1.374(5)
C(31) C(36) 1.367(5)
C(32) C(33) 1.371(4)
C(33) C(34) 1.373(5)
C(34) C(35) 1.340(6)
C(35) C(36) 1.394(5)
C(37) C(38) 1.375(5)
C(37) C(42) 1.360(5)
C(38) C(39) 1.383(6)
C(39) C(40) 1.364(6)
C(40) C(41) 1.339(6)
C(41) C(42) 1.382(6)
C(43) C(44) 1.391(4)
C(43) C(48) 1.381(5)
C(44) C(45) 1.374(4)
C(45) C(46) 1.377(5)
C(46) C(47) 1.367(4)
C(47) C(48) 1.372(4)
C(49) C(50) 1.389(4)
C(49) C(54) 1.402(4)
C(50) C(51) 1.380(5)
C(51) C(52) 1.389(5)
C(52) C(53) 1.372(4)
C(53) C(54) 1.364(5)
C(55) C(56) 1.376(4)
C(55) C(60) 1.380(4)
C(56) C(57) 1.386(5)
C(57) C(58) 1.362(5)
C(58) C(59) 1.364(6)
C(59) C(60) 1.379(6)
C(61) C(62) 1.399(4)
C(61) C(66) 1.395(4)
C(62) C(63) 1.381(4)
C(63) C(64) 1.373(5)
C(64) C(65) 1.388(5)
C(65) C(66) 1.375(4)
C(67) C(68) 1.492(8)
C(68) C(69) 1.525(8)
C(69) C(70) 1.443(9)
C(70) C(71) 1.57(1)
C(71) C(72) 1.48(1)
C(72) C(73) 1.46(1)
N(1) H(12) 0.9501
N(5) H(13) 0.9500
N(6) H(14) 0.9499
C(2) H(1) 0.9499
C(7) H(2) 0.9500
C(8) H(3) 0.9501
C(12) H(4) 0.9501
C(13) H(5) 0.9500
C(17) H(6) 0.9500
C(18) H(7) 0.9500
C(22) H(8) 0.9501
C(23) H(9) 0.9500
C(27) H(10) 0.9501
C(28) H(11) 0.9499
C(67) H(15) 0.9500
C(67) H(16) 0.9499
C(67) H(17) 0.9499
C(68) H(18) 0.9500
C(68) H(19) 0.9501
C(69) H(20) 0.9499
C(69) H(21) 0.9500
C(70) H(22) 0.9501
C(70) H(23) 0.9499
C(71) H(24) 0.9500
C(71) H(25) 0.9500
C(72) H(26) 0.9500
C(72) H(27) 0.9500
C(73) H(28) 0.9500
C(73) H(29) 0.9500
C(73) H(30) 0.9500
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Ni(1) C(2) 3.017(3) .
Ni(1) C(4) 2.928(3) .
Ni(1) C(5) 3.361(3) .
Ni(1) C(6) 2.945(3) .
Ni(1) C(9) 2.918(3) .
Ni(1) C(10) 3.306(3) .
Ni(1) C(11) 2.957(3) .
Ni(1) C(14) 2.908(3) .
Ni(1) C(15) 3.263(3) .
Ni(1) C(16) 2.876(3) .
Ni(1) C(19) 2.918(3) .
Ni(1) C(20) 3.362(3) .
Ni(1) C(49) 3.118(3) .
Ni(1) C(50) 3.521(3) .
Ni(1) C(54) 3.379(3) .
F(1) F(2) 2.666(3) .
F(1) F(14) 3.450(3) 55502
F(1) F(15) 3.421(3) 55502
F(1) F(16) 2.955(2) .
F(1) F(17) 3.428(3) .
F(1) N(1) 3.528(4) .
F(1) C(4) 3.289(4) .
F(1) C(5) 2.814(4) .
F(1) C(31) 2.346(4) .
F(1) C(33) 2.315(4) .
F(1) C(34) 3.577(4) .
F(1) C(36) 3.556(5) .
F(1) C(47) 3.175(4) 55502
F(1) C(48) 3.154(4) 55502
F(2) F(3) 2.728(3) .
F(2) F(11) 2.703(3) 55504
F(2) F(12) 2.696(4) 55504
F(2) F(13) 3.494(3) 55502
F(2) F(23) 3.334(4) 65501
F(2) C(32) 2.355(4) .
F(2) C(34) 2.350(5) .
F(2) C(35) 3.565(5) .
F(2) C(44) 3.528(4) 55504
F(2) C(45) 3.446(4) 55502
F(2) C(45) 3.506(4) 55504
F(2) C(46) 3.297(4) 55502
F(3) F(4) 2.701(4) .
F(3) F(11) 3.350(3) 55504
F(3) F(23) 2.987(4) 65501
F(3) C(33) 2.360(4) .
F(3) C(35) 2.321(5) .
F(3) C(36) 3.597(4) .
F(3) C(58) 3.329(5) 65501
F(4) F(5) 2.683(3) .
F(4) F(27) 3.244(4) 65603
F(4) C(33) 3.581(5) .
F(4) C(34) 2.335(5) .
F(4) C(36) 2.357(4) .
F(5) F(27) 3.176(3) 65603
F(5) C(5) 2.818(4) .
F(5) C(6) 3.278(4) .
F(5) C(7) 3.504(4) .
F(5) C(31) 2.319(4) .
F(5) C(32) 3.541(5) .
F(5) C(34) 3.566(5) .
F(5) C(35) 2.343(5) .
F(5) C(69) 3.232(7) .
F(5) C(70) 3.070(8) .
F(5) C(71) 3.440(9) .
F(6) F(7) 2.698(4) .
F(6) F(22) 3.001(3) 54502
F(6) F(23) 3.071(4) 54502
F(6) C(9) 3.463(4) .
F(6) C(10) 2.850(4) .
F(6) C(11) 3.489(4) .
F(6) C(37) 2.346(4) .
F(6) C(39) 2.343(5) .
F(6) C(40) 3.587(5) .
F(6) C(42) 3.559(4) .
F(6) C(57) 3.129(5) 54502
F(6) C(58) 3.181(5) 54502
F(6) C(73) 3.399(6) .
F(7) F(8) 2.727(4) .
F(7) F(12) 3.077(4) 65503
F(7) F(13) 3.591(4) 65503
F(7) F(23) 3.038(4) 54502
F(7) C(38) 2.364(5) .
F(7) C(40) 2.358(5) .
F(7) C(41) 3.578(5) .
F(7) C(45) 3.388(5) 65503
F(8) F(9) 2.680(4) .
F(8) F(13) 2.895(3) 65503
F(8) F(14) 3.174(3) 65503
F(8) F(25) 3.271(3) 55404
F(8) F(26) 2.929(3) 55404
F(8) C(39) 2.353(5) .
F(8) C(41) 2.329(5) .
F(8) C(42) 3.590(5) .
F(8) C(46) 2.918(4) 65503
F(8) C(47) 3.074(4) 65503
F(9) F(10) 2.678(4) .
F(9) F(25) 3.271(3) 55404
F(9) F(26) 3.168(3) 55404
F(9) C(27) 3.457(4) 55404
F(9) C(28) 3.517(4) 55404
F(9) C(39) 3.565(5) .
F(9) C(40) 2.317(5) .
F(9) C(42) 2.363(5) .
F(10) F(18) 3.192(4) .
F(10) F(19) 2.678(3) .
F(10) C(9) 3.497(4) .
F(10) C(10) 2.809(4) .
F(10) C(11) 3.393(4) .
F(10) C(37) 2.338(4) .
F(10) C(38) 3.565(4) .
F(10) C(40) 3.548(5) .
F(10) C(41) 2.324(5) .
F(10) C(52) 3.572(5) .
F(10) C(53) 3.349(4) .
F(11) F(2) 2.703(3) 45404
F(11) F(3) 3.350(3) 45404
F(11) F(12) 2.705(3) .
F(11) F(12) 2.927(3) 55503
F(11) C(13) 3.505(4) .
F(11) C(14) 3.280(3) .
F(11) C(15) 2.763(3) .
F(11) C(16) 3.293(3) .
F(11) C(17) 3.542(4) .
F(11) C(43) 2.346(4) .
F(11) C(45) 2.329(4) .
F(11) C(46) 3.583(4) .
F(11) C(48) 3.577(4) .
F(12) F(2) 2.696(4) 45404
F(12) F(7) 3.077(4) 65503
F(12) F(11) 2.927(3) 55503
F(12) F(12) 2.836(3) 55503
F(12) F(13) 2.685(3) .
F(12) C(44) 2.359(3) .
F(12) C(44) 3.033(4) 55503
F(12) C(45) 2.970(4) 55503
F(12) C(46) 2.341(4) .
F(12) C(47) 3.586(4) .
F(13) F(2) 3.494(3) 54502
F(13) F(7) 3.591(4) 65503
F(13) F(8) 2.895(3) 65503
F(13) F(14) 2.708(2) .
F(13) F(28) 3.033(3) 44404
F(13) F(29) 2.542(3) 44404
F(13) C(44) 3.585(4) .
F(13) C(45) 2.337(4) .
F(13) C(47) 2.346(3) .
F(13) C(48) 3.594(3) .
F(13) C(65) 3.498(4) 44404
F(14) F(1) 3.450(3) 54502
F(14) F(8) 3.174(3) 65503
F(14) F(15) 2.685(2) .
F(14) F(26) 2.971(3) 54502
F(14) F(28) 2.903(3) 44404
F(14) N(1) 2.994(3) 54502
F(14) N(6) 3.556(3) 54502
F(14) C(1) 3.206(3) 54502
F(14) C(29) 3.349(3) 54502
F(14) C(30) 3.050(3) 54502
F(14) C(45) 3.596(4) .
F(14) C(46) 2.339(4) .
F(14) C(48) 2.356(4) .
F(14) C(61) 3.405(4) 54502
F(14) C(62) 3.412(4) 54502
F(15) F(1) 3.421(3) 54502
F(15) F(16) 2.759(3) 54502
F(15) N(5) 3.471(3) 54502
F(15) N(6) 3.198(3) 54502
F(15) C(14) 3.572(4) .
F(15) C(15) 2.885(4) .
F(15) C(21) 3.547(3) 54502
F(15) C(22) 3.441(3) 54502
F(15) C(23) 3.307(3) 54502
F(15) C(24) 3.262(3) 54502
F(15) C(43) 2.352(4) .
F(15) C(44) 3.589(4) .
F(15) C(46) 3.580(3) .
F(15) C(47) 2.326(3) .
F(16) F(15) 2.759(3) 55502
F(16) F(17) 2.677(3) .
F(16) C(3) 3.392(4) .
F(16) C(4) 3.481(4) .
F(16) C(20) 2.871(3) .
F(16) C(21) 3.022(3) .
F(16) C(22) 3.201(3) .
F(16) C(48) 3.554(3) 55502
F(16) C(49) 2.367(3) .
F(16) C(51) 2.327(4) .
F(16) C(52) 3.600(4) .
F(17) F(18) 2.712(3) .
F(17) C(17) 3.585(4) 55502
F(17) C(50) 2.361(4) .
F(17) C(52) 2.367(4) .
F(18) F(19) 2.728(2) .
F(18) C(27) 3.463(4) 55502
F(18) C(28) 3.120(4) 55502
F(18) C(29) 3.525(4) 55502
F(18) C(51) 2.351(4) .
F(18) C(53) 2.363(4) .
F(18) C(54) 3.599(4) .
F(18) C(72) 3.493(8) 65502
F(19) F(20) 2.665(3) .
F(19) C(28) 3.328(4) 55502
F(19) C(52) 2.342(4) .
F(19) C(54) 2.348(4) .
F(19) C(61) 3.484(4) 55502
F(20) F(29) 3.253(2) 55502
F(20) F(30) 2.936(3) 55502
F(20) N(4) 3.010(3) .
F(20) C(16) 3.583(4) .
F(20) C(19) 2.926(4) .
F(20) C(20) 2.827(3) .
F(20) C(49) 2.368(3) .
F(20) C(50) 3.598(3) .
F(20) C(52) 3.571(4) .
F(20) C(53) 2.310(4) .
F(20) C(65) 3.223(3) 55502
F(20) C(66) 3.095(4) 55502
F(21) F(22) 2.684(3) .
F(21) C(7) 3.405(3) 45501
F(21) C(24) 3.167(3) .
F(21) C(25) 2.851(3) .
F(21) C(55) 2.353(3) .
F(21) C(57) 2.327(4) .
F(21) C(58) 3.573(5) .
F(21) C(60) 3.574(3) .
F(21) C(69) 3.528(6) 55502
F(21) C(73) 3.450(8) 45501
F(22) F(6) 3.001(3) 55502
F(22) F(23) 2.709(3) .
F(22) C(7) 3.494(4) 45501
F(22) C(32) 3.483(4) 45501
F(22) C(33) 3.417(5) 45501
F(22) C(34) 3.592(5) 45501
F(22) C(56) 2.370(4) .
F(22) C(58) 2.338(4) .
F(22) C(59) 3.582(4) .
F(23) F(2) 3.334(4) 45501
F(23) F(3) 2.987(4) 45501
F(23) F(6) 3.071(4) 55502
F(23) F(7) 3.038(4) 55502
F(23) F(24) 2.721(3) .
F(23) C(33) 3.478(5) 45501
F(23) C(34) 3.299(5) 45501
F(23) C(38) 3.441(5) 55502
F(23) C(39) 3.413(5) 55502
F(23) C(57) 2.349(5) .
F(23) C(59) 2.346(5) .
F(24) F(24) 3.344(4) 56603
F(24) F(25) 2.656(3) .
F(24) C(12) 3.446(4) 55502
F(24) C(12) 3.063(4) 45504
F(24) C(57) 3.591(4) .
F(24) C(58) 2.353(4) .
F(24) C(60) 2.349(4) .
F(25) F(8) 3.271(3) 45504
F(25) F(9) 3.271(3) 45504
F(25) C(13) 3.265(4) 55502
F(25) C(25) 2.826(3) .
F(25) C(26) 2.917(4) .
F(25) C(27) 3.086(4) .
F(25) C(40) 3.400(4) 45504
F(25) C(41) 3.426(4) 45504
F(25) C(55) 2.366(3) .
F(25) C(56) 3.582(3) .
F(25) C(58) 3.583(5) .
F(25) C(59) 2.329(5) .
F(26) F(8) 2.929(3) 45504
F(26) F(9) 3.168(3) 45504
F(26) F(14) 2.971(3) 55502
F(26) F(27) 2.666(3) .
F(26) C(28) 2.824(3) .
F(26) C(29) 2.948(3) .
F(26) C(30) 2.921(3) .
F(26) C(61) 2.380(4) .
F(26) C(63) 2.309(4) .
F(26) C(64) 3.575(4) .
F(26) C(66) 3.598(4) .
F(27) F(4) 3.244(4) 65603
F(27) F(5) 3.176(3) 65603
F(27) F(28) 2.697(3) .
F(27) F(29) 3.358(3) 65603
F(27) C(35) 3.305(5) 65603
F(27) C(36) 3.264(5) 65603
F(27) C(62) 2.370(3) .
F(27) C(64) 2.341(4) .
F(27) C(65) 3.318(4) 65603
F(28) F(13) 3.033(3) 54504
F(28) F(14) 2.903(3) 54504
F(28) F(29) 2.737(3) .
F(28) N(1) 3.363(3) 65603
F(28) C(32) 3.545(4) 65603
F(28) C(33) 3.439(5) 65603
F(28) C(34) 3.462(5) 65603
F(28) C(35) 3.580(5) 65603
F(28) C(61) 3.511(3) 65603
F(28) C(62) 3.368(4) 65603
F(28) C(63) 2.353(4) .
F(28) C(63) 3.598(4) 65603
F(28) C(65) 2.364(3) .
F(29) F(13) 2.542(3) 54504
F(29) F(20) 3.253(2) 54502
F(29) F(27) 3.358(3) 65603
F(29) F(30) 2.647(2) .
F(29) C(63) 3.598(4) .
F(29) C(64) 2.355(4) .
F(29) C(66) 2.340(4) .
F(29) C(67) 3.367(6) .
F(30) F(20) 2.936(3) 54502
F(30) N(1) 3.036(3) .
F(30) C(1) 2.789(4) .
F(30) C(2) 3.505(3) .
F(30) C(22) 3.465(3) 54502
F(30) C(30) 2.811(4) .
F(30) C(49) 3.330(3) 54502
F(30) C(54) 3.044(4) 54502
F(30) C(61) 2.368(4) .
F(30) C(64) 3.584(3) .
F(30) C(65) 2.314(3) .
N(1) F(14) 2.994(3) 55502
N(1) F(28) 3.363(3) 65603
N(1) C(2) 2.230(3) .
N(1) C(3) 2.288(3) .
N(1) C(5) 2.445(4) .
N(1) C(29) 3.582(4) .
N(1) C(30) 2.465(4) .
N(1) C(31) 2.907(4) .
N(1) C(32) 3.412(4) .
N(1) C(61) 2.982(4) .
N(1) C(66) 3.228(4) .
N(2) N(3) 2.714(3) .
N(2) C(3) 2.756(4) .
N(2) C(4) 2.869(4) .
N(2) C(5) 2.439(4) .
N(2) C(7) 2.291(4) .
N(2) C(8) 2.289(4) .
N(2) C(10) 2.454(4) .
N(2) C(11) 2.936(4) .
N(3) N(4) 2.649(4) .
N(3) C(9) 2.898(4) .
N(3) C(10) 2.396(4) .
N(3) C(12) 2.276(4) .
N(3) C(13) 2.299(4) .
N(3) C(15) 2.444(4) .
N(3) C(16) 2.907(4) .
N(4) C(2) 3.047(4) .
N(4) C(3) 2.707(3) .
N(4) C(14) 2.860(4) .
N(4) C(15) 2.415(4) .
N(4) C(17) 2.281(4) .
N(4) C(18) 2.282(4) .
N(4) C(20) 2.444(4) .
N(4) C(49) 2.896(4) .
N(4) C(54) 3.140(4) .
N(5) F(15) 3.471(3) 55502
N(5) N(6) 2.694(3) .
N(5) C(18) 3.067(4) .
N(5) C(19) 2.874(4) .
N(5) C(20) 2.401(4) .
N(5) C(22) 2.214(4) .
N(5) C(23) 2.215(4) .
N(5) C(25) 2.422(4) .
N(5) C(26) 2.867(4) .
N(6) F(14) 3.556(3) 55502
N(6) F(15) 3.198(3) 55502
N(6) C(1) 2.793(4) .
N(6) C(2) 3.041(4) .
N(6) C(24) 2.860(4) .
N(6) C(25) 2.427(4) .
N(6) C(27) 2.221(4) .
N(6) C(28) 2.229(4) .
N(6) C(30) 2.382(4) .
C(1) F(14) 3.206(3) 55502
C(1) C(3) 2.295(4) .
C(1) C(4) 2.242(4) .
C(1) C(5) 3.567(5) .
C(1) C(29) 2.445(5) .
C(1) C(61) 2.512(4) .
C(1) C(66) 3.017(4) .
C(2) C(4) 2.243(4) .
C(2) C(5) 3.597(4) .
C(2) C(19) 3.080(4) .
C(2) C(20) 3.469(4) .
C(2) C(29) 3.173(4) .
C(2) C(30) 2.597(4) .
C(3) C(5) 2.522(4) .
C(3) C(6) 2.978(4) .
C(3) C(19) 3.117(4) .
C(3) C(20) 3.339(4) .
C(3) C(49) 3.523(4) .
C(3) C(50) 3.569(5) .
C(4) C(6) 2.414(4) .
C(4) C(31) 2.489(4) .
C(4) C(32) 3.250(4) .
C(4) C(36) 3.445(4) .
C(5) C(7) 2.519(5) .
C(5) C(8) 3.580(5) .
C(5) C(9) 3.551(4) .
C(5) C(32) 2.494(4) .
C(5) C(36) 2.509(4) .
C(6) C(8) 2.236(5) .
C(6) C(9) 2.209(4) .
C(6) C(10) 3.544(4) .
C(6) C(31) 2.481(4) .
C(6) C(32) 3.443(4) .
C(6) C(36) 3.258(4) .
C(7) F(21) 3.405(3) 65501
C(7) F(22) 3.494(4) 65501
C(7) C(9) 2.233(4) .
C(7) C(10) 3.578(4) .
C(7) C(31) 2.971(5) .
C(7) C(36) 3.452(5) .
C(8) C(10) 2.511(4) .
C(8) C(37) 2.971(4) .
C(8) C(38) 3.569(5) .
C(9) C(11) 2.450(4) .
C(9) C(37) 2.497(5) .
C(9) C(38) 3.363(5) .
C(9) C(42) 3.372(5) .
C(10) C(12) 2.525(4) .
C(10) C(13) 3.582(4) .
C(10) C(14) 3.519(4) .
C(10) C(38) 2.528(5) .
C(10) C(42) 2.498(5) .
C(11) C(13) 2.245(4) .
C(11) C(14) 2.202(4) .
C(11) C(15) 3.539(4) .
C(11) C(37) 2.463(5) .
C(11) C(38) 3.324(5) .
C(11) C(42) 3.271(5) .
C(12) F(24) 3.446(4) 54502
C(12) F(24) 3.063(4) 55404
C(12) C(14) 2.233(5) .
C(12) C(15) 3.576(5) .
C(12) C(37) 2.978(5) .
C(12) C(38) 3.519(5) .
C(12) C(59) 3.427(6) 54502
C(13) F(25) 3.265(4) 54502
C(13) C(15) 2.535(5) .
C(13) C(43) 2.923(4) .
C(13) C(44) 3.376(4) .
C(13) C(60) 3.483(5) 54502
C(14) C(16) 2.435(4) .
C(14) C(43) 2.446(4) .
C(14) C(44) 3.219(4) .
C(14) C(48) 3.366(4) .
C(15) C(17) 2.553(4) .
C(15) C(18) 3.585(5) .
C(15) C(19) 3.522(5) .
C(15) C(44) 2.481(4) .
C(15) C(48) 2.536(5) .
C(16) C(18) 2.246(5) .
C(16) C(19) 2.208(4) .
C(16) C(20) 3.528(4) .
C(16) C(43) 2.498(4) .
C(16) C(44) 3.289(4) .
C(16) C(48) 3.477(5) .
C(17) F(17) 3.585(4) 54502
C(17) C(19) 2.248(4) .
C(17) C(20) 3.585(5) .
C(17) C(43) 3.032(5) .
C(17) C(44) 3.530(5) .
C(18) C(20) 2.547(4) .
C(18) C(21) 3.102(5) .
C(19) C(21) 2.458(5) .
C(19) C(49) 2.472(5) .
C(19) C(54) 3.059(5) .
C(20) C(22) 2.593(5) .
C(20) C(24) 3.575(4) .
C(20) C(50) 2.521(4) .
C(20) C(54) 2.507(5) .
C(21) F(15) 3.547(3) 55502
C(21) C(23) 2.266(5) .
C(21) C(24) 2.266(4) .
C(21) C(25) 3.587(4) .
C(21) C(49) 2.497(4) .
C(21) C(50) 3.129(4) .
C(22) F(15) 3.441(3) 55502
C(22) F(30) 3.465(3) 55502
C(22) C(24) 2.260(5) .
C(22) C(49) 3.157(4) .
C(22) C(50) 3.429(4) .
C(23) F(15) 3.307(3) 55502
C(23) C(25) 2.596(5) .
C(23) C(55) 3.175(5) .
C(24) F(15) 3.262(3) 55502
C(24) C(26) 2.446(4) .
C(24) C(55) 2.511(4) .
C(24) C(56) 3.191(5) .
C(24) C(60) 3.547(5) .
C(25) C(27) 2.578(4) .
C(25) C(29) 3.599(4) .
C(25) C(56) 2.506(4) .
C(25) C(60) 2.489(5) .
C(26) C(28) 2.265(4) .
C(26) C(29) 2.287(4) .
C(26) C(30) 3.564(4) .
C(26) C(55) 2.464(5) .
C(26) C(60) 3.050(5) .
C(27) F(9) 3.457(4) 45504
C(27) F(18) 3.463(4) 54502
C(27) C(29) 2.266(5) .
C(27) C(55) 3.099(5) .
C(27) C(60) 3.318(5) .
C(28) F(9) 3.517(4) 45504
C(28) F(18) 3.120(4) 54502
C(28) F(19) 3.328(4) 54502
C(28) C(30) 2.594(4) .
C(28) C(61) 3.183(4) .
C(28) C(62) 3.271(4) .
C(29) F(14) 3.349(3) 55502
C(29) F(18) 3.525(4) 54502
C(29) C(61) 2.490(4) .
C(29) C(62) 3.087(4) .
C(30) F(14) 3.050(3) 55502
C(30) C(62) 2.540(4) .
C(30) C(66) 2.493(4) .
C(31) C(33) 2.410(5) .
C(31) C(34) 2.799(4) .
C(31) C(35) 2.420(4) .
C(32) F(22) 3.483(4) 65501
C(32) F(28) 3.545(4) 65603
C(32) C(34) 2.375(4) .
C(32) C(35) 2.710(5) .
C(32) C(36) 2.320(5) .
C(33) F(22) 3.417(5) 65501
C(33) F(23) 3.478(5) 65501
C(33) F(28) 3.439(5) 65603
C(33) C(35) 2.340(6) .
C(33) C(36) 2.708(6) .
C(34) F(22) 3.592(5) 65501
C(34) F(23) 3.299(5) 65501
C(34) F(28) 3.462(5) 65603
C(34) C(36) 2.368(5) .
C(34) C(58) 3.477(6) 65501
C(35) F(27) 3.305(5) 65603
C(35) F(28) 3.580(5) 65603
C(36) F(27) 3.264(5) 65603
C(37) C(39) 2.403(5) .
C(37) C(40) 2.774(5) .
C(37) C(41) 2.407(5) .
C(38) F(23) 3.441(5) 54502
C(38) C(40) 2.377(6) .
C(38) C(41) 2.725(6) .
C(38) C(42) 2.329(5) .
C(39) F(23) 3.413(5) 54502
C(39) C(41) 2.342(6) .
C(39) C(42) 2.703(5) .
C(40) F(25) 3.400(4) 55404
C(40) C(42) 2.349(6) .
C(41) F(25) 3.426(4) 55404
C(43) C(45) 2.423(4) .
C(43) C(46) 2.792(4) .
C(43) C(47) 2.409(5) .
C(44) F(2) 3.528(4) 45404
C(44) F(12) 3.033(4) 55503
C(44) C(46) 2.372(5) .
C(44) C(47) 2.727(5) .
C(44) C(48) 2.354(5) .
C(45) F(2) 3.446(4) 54502
C(45) F(2) 3.506(4) 45404
C(45) F(7) 3.388(5) 65503
C(45) F(12) 2.970(4) 55503
C(45) C(47) 2.374(5) .
C(45) C(48) 2.740(4) .
C(46) F(2) 3.297(4) 54502
C(46) F(8) 2.918(4) 65503
C(46) C(48) 2.374(4) .
C(47) F(1) 3.175(4) 54502
C(47) F(8) 3.074(4) 65503
C(48) F(1) 3.154(4) 54502
C(48) F(16) 3.554(3) 54502
C(49) F(30) 3.330(3) 55502
C(49) C(51) 2.423(4) .
C(49) C(52) 2.805(5) .
C(49) C(53) 2.427(5) .
C(50) C(52) 2.393(5) .
C(50) C(53) 2.750(5) .
C(50) C(54) 2.366(4) .
C(51) C(53) 2.387(4) .
C(51) C(54) 2.738(4) .
C(52) C(54) 2.368(4) .
C(54) F(30) 3.044(4) 55502
C(54) C(66) 3.436(4) 55502
C(55) C(57) 2.428(5) .
C(55) C(58) 2.801(6) .
C(55) C(59) 2.419(5) .
C(56) C(58) 2.370(6) .
C(56) C(59) 2.717(4) .
C(56) C(60) 2.332(4) .
C(57) F(6) 3.129(5) 55502
C(57) C(59) 2.359(5) .
C(57) C(60) 2.728(5) .
C(58) F(3) 3.329(5) 45501
C(58) F(6) 3.181(5) 55502
C(58) C(34) 3.477(6) 45501
C(58) C(60) 2.374(6) .
C(59) C(12) 3.427(6) 55502
C(60) C(13) 3.483(5) 55502
C(61) F(14) 3.405(4) 55502
C(61) F(19) 3.484(4) 54502
C(61) F(28) 3.511(3) 65603
C(61) C(63) 2.434(4) .
C(61) C(64) 2.821(4) .
C(61) C(65) 2.445(4) .
C(62) F(14) 3.412(4) 55502
C(62) F(28) 3.368(4) 65603
C(62) C(64) 2.389(5) .
C(62) C(65) 2.758(5) .
C(62) C(66) 2.357(5) .
C(63) F(28) 3.598(4) 65603
C(63) C(64) 3.397(5) 65603
C(63) C(65) 2.388(5) .
C(63) C(65) 3.475(4) 65603
C(63) C(66) 2.728(4) .
C(64) C(63) 3.397(5) 65603
C(64) C(64) 3.453(5) 65603
C(64) C(66) 2.377(4) .
C(65) F(13) 3.498(4) 54504
C(65) F(20) 3.223(3) 54502
C(65) F(27) 3.318(4) 65603
C(65) C(63) 3.475(4) 65603
C(66) F(20) 3.095(4) 54502
C(66) C(54) 3.436(4) 54502
C(67) C(69) 2.518(9) .
C(68) C(70) 2.49(1) .
C(69) F(21) 3.528(6) 54502
C(69) C(71) 2.47(1) .
C(70) C(72) 2.55(1) .
C(71) C(73) 2.50(1) .
C(72) F(18) 3.493(8) 64502
C(73) F(21) 3.450(8) 65501
Ni(1) H(1) 3.2800 .
Ni(1) H(8) 3.5541 54502
Ni(1) H(9) 3.5204 54502
F(1) H(6) 3.0187 55502
F(1) H(12) 3.4492 .
F(4) H(10) 3.5499 65501
F(5) H(2) 3.3931 .
F(5) H(19) 3.3087 .
F(5) H(21) 2.6677 .
F(5) H(23) 2.4412 .
F(5) H(25) 3.0322 .
F(5) H(27) 3.3442 .
F(6) H(3) 3.5356 .
F(6) H(4) 3.4415 .
F(6) H(24) 3.2861 .
F(6) H(25) 3.3863 .
F(6) H(28) 3.4831 .
F(6) H(30) 2.5599 .
F(7) H(17) 2.9735 65502
F(8) H(17) 3.5497 65502
F(9) H(10) 3.2253 55404
F(9) H(11) 3.3487 55404
F(11) H(5) 3.3937 .
F(11) H(6) 3.5127 .
F(12) H(6) 3.3775 55503
F(14) H(12) 2.6843 54502
F(15) H(14) 2.8115 54502
F(16) H(6) 3.5997 55502
F(16) H(8) 3.1974 .
F(17) H(6) 3.3329 55502
F(17) H(26) 3.0431 65502
F(17) H(28) 3.1515 65502
F(18) H(11) 3.1692 55502
F(18) H(22) 2.9087 65502
F(18) H(26) 2.5799 65502
F(19) H(11) 2.7526 55502
F(21) H(2) 2.6848 45501
F(21) H(3) 3.4651 45501
F(21) H(9) 3.5820 .
F(21) H(20) 2.5840 55502
F(21) H(24) 3.4160 55502
F(21) H(27) 2.9416 45501
F(21) H(29) 2.7609 45501
F(22) H(2) 2.5831 45501
F(22) H(24) 2.9140 55502
F(23) H(5) 3.5396 45504
F(24) H(4) 2.8637 55502
F(24) H(4) 2.3181 45504
F(24) H(5) 3.2627 55502
F(25) H(5) 2.6919 55502
F(25) H(10) 3.1168 .
F(26) H(11) 2.6215 .
F(27) H(12) 3.3574 65603
F(27) H(19) 2.9552 65603
F(28) H(12) 2.4267 65603
F(29) H(15) 2.6522 .
F(29) H(17) 3.2828 .
F(30) H(8) 2.9473 54502
F(30) H(12) 3.1410 .
F(30) H(15) 2.8732 .
N(1) H(1) 3.1431 .
N(1) H(14) 3.5300 .
N(2) H(2) 3.2040 .
N(2) H(3) 3.2020 .
N(3) H(4) 3.1862 .
N(3) H(5) 3.2114 .
N(3) H(9) 3.0716 54502
N(4) H(1) 2.7402 .
N(4) H(6) 3.1921 .
N(4) H(7) 3.1946 .
N(5) H(1) 3.2993 .
N(5) H(7) 2.7294 .
N(5) H(8) 3.1320 .
N(5) H(9) 3.1334 .
N(5) H(14) 2.1053 .
N(5) H(16) 3.1383 55502
N(5) H(29) 3.1413 45501
N(6) H(1) 2.8791 .
N(6) H(10) 3.1382 .
N(6) H(11) 3.1457 .
N(6) H(13) 2.3726 .
C(1) H(1) 2.0942 .
C(1) H(12) 2.0664 .
C(1) H(14) 2.5103 .
C(2) H(8) 3.0797 54502
C(2) H(12) 3.1475 .
C(2) H(13) 3.2500 .
C(2) H(14) 2.4363 .
C(3) H(1) 2.1027 .
C(3) H(8) 3.1846 54502
C(3) H(12) 3.2030 .
C(3) H(14) 3.4781 .
C(4) H(1) 3.1639 .
C(4) H(12) 2.0871 .
C(5) H(2) 2.8453 .
C(5) H(12) 2.7367 .
C(6) H(2) 2.1353 .
C(6) H(3) 3.1590 .
C(7) H(3) 2.0543 .
C(7) H(25) 3.5257 .
C(8) H(2) 2.0565 .
C(8) H(18) 3.5816 65502
C(8) H(22) 3.1091 65502
C(8) H(25) 3.5606 .
C(8) H(30) 3.3312 .
C(9) H(2) 3.1548 .
C(9) H(3) 2.1139 .
C(10) H(3) 2.8327 .
C(10) H(4) 2.8589 .
C(11) H(4) 2.1280 .
C(11) H(5) 3.1692 .
C(11) H(9) 3.5119 54502
C(12) H(5) 2.0578 .
C(13) H(4) 2.0465 .
C(14) H(4) 3.1571 .
C(14) H(5) 2.1500 .
C(14) H(9) 3.1500 54502
C(15) H(5) 2.8665 .
C(15) H(6) 2.8960 .
C(16) H(1) 3.3414 .
C(16) H(6) 2.1510 .
C(16) H(7) 3.1709 .
C(17) H(1) 3.4819 .
C(17) H(7) 2.0496 .
C(18) H(1) 3.0627 .
C(18) H(6) 2.0516 .
C(18) H(13) 2.5736 .
C(18) H(28) 3.2582 45501
C(19) H(1) 2.6008 .
C(19) H(6) 3.1729 .
C(19) H(7) 2.1472 .
C(19) H(13) 2.6274 .
C(20) H(1) 3.2496 .
C(20) H(7) 2.8858 .
C(20) H(8) 2.9567 .
C(20) H(13) 2.6392 .
C(20) H(14) 3.4515 .
C(21) H(7) 3.0065 .
C(21) H(8) 2.1042 .
C(21) H(9) 3.1828 .
C(21) H(13) 2.0617 .
C(21) H(14) 2.9779 .
C(21) H(15) 3.5585 55502
C(21) H(16) 3.2393 55502
C(22) H(9) 2.0947 .
C(22) H(13) 3.1290 .
C(22) H(16) 3.3911 55502
C(23) H(8) 2.0941 .
C(23) H(13) 3.1301 .
C(23) H(16) 3.4149 55502
C(24) H(8) 3.1775 .
C(24) H(9) 2.1102 .
C(24) H(13) 2.0578 .
C(24) H(14) 2.6102 .
C(24) H(16) 3.3419 55502
C(24) H(29) 3.2053 45501
C(25) H(9) 2.9619 .
C(25) H(10) 2.9252 .
C(25) H(13) 2.6724 .
C(25) H(14) 2.6859 .
C(25) H(27) 3.5121 45501
C(25) H(29) 3.2996 45501
C(26) H(10) 2.1159 .
C(26) H(11) 3.1825 .
C(26) H(13) 2.7215 .
C(26) H(14) 2.0680 .
C(26) H(26) 3.5851 45501
C(27) H(11) 2.0554 .
C(27) H(14) 3.1382 .
C(28) H(10) 2.0512 .
C(28) H(14) 3.1470 .
C(29) H(1) 3.1617 .
C(29) H(10) 3.1840 .
C(29) H(11) 2.1340 .
C(29) H(13) 3.5608 .
C(29) H(14) 2.0648 .
C(30) H(1) 2.9157 .
C(30) H(11) 2.9665 .
C(30) H(12) 2.7205 .
C(30) H(14) 2.6341 .
C(31) H(2) 2.8016 .
C(31) H(12) 2.6898 .
C(32) H(2) 3.4316 .
C(32) H(12) 3.0840 .
C(36) H(2) 3.1274 .
C(36) H(12) 3.2374 .
C(37) H(3) 2.7817 .
C(37) H(4) 2.8100 .
C(37) H(18) 3.3093 65502
C(38) H(3) 3.2242 .
C(38) H(4) 3.1106 .
C(38) H(18) 3.2386 65502
C(38) H(30) 3.1868 .
C(39) H(17) 3.0958 65502
C(39) H(18) 3.0673 65502
C(40) H(17) 3.3944 65502
C(40) H(18) 2.9775 65502
C(40) H(19) 3.5323 65502
C(41) H(18) 2.9993 65502
C(41) H(19) 3.5680 65502
C(42) H(3) 3.3544 .
C(42) H(4) 3.3498 .
C(42) H(18) 3.1689 65502
C(43) H(5) 2.7499 .
C(43) H(6) 2.8949 .
C(44) H(5) 3.0376 .
C(44) H(6) 3.2761 .
C(48) H(5) 3.2712 .
C(48) H(6) 3.5367 .
C(49) H(8) 3.0905 .
C(50) H(8) 3.2275 .
C(52) H(26) 3.5804 65502
C(53) H(11) 3.4814 55502
C(55) H(9) 3.0908 .
C(55) H(10) 3.0111 .
C(56) H(2) 3.4161 45501
C(56) H(9) 3.3828 .
C(56) H(27) 3.5547 45501
C(57) H(2) 3.3425 45501
C(58) H(4) 3.4198 55502
C(59) H(4) 3.0407 55502
C(59) H(5) 3.4679 55502
C(60) H(5) 3.2235 55502
C(60) H(10) 3.1136 .
C(61) H(11) 3.1226 .
C(61) H(12) 2.8063 .
C(62) H(11) 2.9691 .
C(64) H(12) 3.5387 65603
C(65) H(15) 3.5466 .
C(66) H(12) 3.0225 .
C(67) H(7) 3.2500 54502
C(67) H(18) 2.0043 .
C(67) H(19) 2.0128 .
C(67) H(20) 2.6615 .
C(67) H(21) 2.7204 .
C(67) H(29) 3.2764 64502
C(68) H(3) 3.3280 64502
C(68) H(15) 2.0073 .
C(68) H(16) 2.0232 .
C(68) H(17) 2.0195 .
C(68) H(20) 2.0410 .
C(68) H(21) 2.0254 .
C(68) H(22) 2.6813 .
C(68) H(23) 2.6762 .
C(69) H(3) 3.2142 64502
C(69) H(15) 2.9247 .
C(69) H(16) 2.5292 .
C(69) H(17) 3.2756 .
C(69) H(18) 2.0281 .
C(69) H(19) 2.0442 .
C(69) H(22) 1.9718 .
C(69) H(23) 1.9746 .
C(69) H(24) 2.7386 .
C(69) H(25) 2.5824 .
C(70) H(3) 3.2056 64502
C(70) H(18) 2.6457 .
C(70) H(19) 2.7178 .
C(70) H(20) 1.9623 .
C(70) H(21) 1.9594 .
C(70) H(24) 2.0798 .
C(70) H(25) 2.0874 .
C(70) H(26) 2.6487 .
C(70) H(27) 2.7531 .
C(71) H(20) 2.6171 .
C(71) H(21) 2.6131 .
C(71) H(22) 2.0930 .
C(71) H(23) 2.0841 .
C(71) H(26) 1.9932 .
C(71) H(27) 1.9769 .
C(71) H(28) 2.9179 .
C(71) H(29) 3.2595 .
C(71) H(30) 2.4941 .
C(72) H(22) 2.8278 .
C(72) H(23) 2.6772 .
C(72) H(24) 1.9801 .
C(72) H(25) 2.0017 .
C(72) H(28) 1.9894 .
C(72) H(29) 2.0074 .
C(72) H(30) 1.9597 .
C(73) H(7) 3.1068 65501
C(73) H(13) 3.4452 65501
C(73) H(16) 3.2208 65502
C(73) H(17) 3.5616 65502
C(73) H(24) 2.6310 .
C(73) H(25) 2.7369 .
C(73) H(26) 1.9761 .
C(73) H(27) 1.9610 .
H(2) F(21) 2.6848 65501
H(2) F(22) 2.5831 65501
H(2) C(56) 3.4161 65501
H(2) C(57) 3.3425 65501
H(3) F(21) 3.4651 65501
H(3) C(68) 3.3280 65502
H(3) C(69) 3.2142 65502
H(3) C(70) 3.2056 65502
H(4) F(24) 2.8637 54502
H(4) F(24) 2.3181 55404
H(4) C(58) 3.4198 54502
H(4) C(59) 3.0407 54502
H(5) F(23) 3.5396 55404
H(5) F(24) 3.2627 54502
H(5) F(25) 2.6919 54502
H(5) C(59) 3.4679 54502
H(5) C(60) 3.2235 54502
H(6) F(1) 3.0187 54502
H(6) F(12) 3.3775 55503
H(6) F(16) 3.5997 54502
H(6) F(17) 3.3329 54502
H(7) C(67) 3.2500 55502
H(7) C(73) 3.1068 45501
H(8) Ni(1) 3.5541 55502
H(8) F(30) 2.9473 55502
H(8) C(2) 3.0797 55502
H(8) C(3) 3.1846 55502
H(9) Ni(1) 3.5204 55502
H(9) N(3) 3.0716 55502
H(9) C(11) 3.5119 55502
H(9) C(14) 3.1500 55502
H(10) F(4) 3.5499 45501
H(10) F(9) 3.2253 45504
H(11) F(9) 3.3487 45504
H(11) F(18) 3.1692 54502
H(11) F(19) 2.7526 54502
H(11) C(53) 3.4814 54502
H(12) F(14) 2.6843 55502
H(12) F(27) 3.3574 65603
H(12) F(28) 2.4267 65603
H(12) C(64) 3.5387 65603
H(13) C(73) 3.4452 45501
H(14) F(15) 2.8115 55502
H(15) C(21) 3.5585 54502
H(16) N(5) 3.1383 54502
H(16) C(21) 3.2393 54502
H(16) C(22) 3.3911 54502
H(16) C(23) 3.4149 54502
H(16) C(24) 3.3419 54502
H(16) C(73) 3.2208 64502
H(17) F(7) 2.9735 64502
H(17) F(8) 3.5497 64502
H(17) C(39) 3.0958 64502
H(17) C(40) 3.3944 64502
H(17) C(73) 3.5616 64502
H(18) C(8) 3.5816 64502
H(18) C(37) 3.3093 64502
H(18) C(38) 3.2386 64502
H(18) C(39) 3.0673 64502
H(18) C(40) 2.9775 64502
H(18) C(41) 2.9993 64502
H(18) C(42) 3.1689 64502
H(19) F(27) 2.9552 65603
H(19) C(40) 3.5323 64502
H(19) C(41) 3.5680 64502
H(20) F(21) 2.5840 54502
H(22) F(18) 2.9087 64502
H(22) C(8) 3.1091 64502
H(24) F(21) 3.4160 54502
H(24) F(22) 2.9140 54502
H(26) F(17) 3.0431 64502
H(26) F(18) 2.5799 64502
H(26) C(26) 3.5851 65501
H(26) C(52) 3.5804 64502
H(27) F(21) 2.9416 65501
H(27) C(25) 3.5121 65501
H(27) C(56) 3.5547 65501
H(28) F(17) 3.1515 64502
H(28) C(18) 3.2582 65501
H(29) F(21) 2.7609 65501
H(29) N(5) 3.1413 65501
H(29) C(24) 3.2053 65501
H(29) C(25) 3.2996 65501
H(29) C(67) 3.2764 65502
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
N(3) Ni(1) N(2) C(6) -171.9(3)
N(3) Ni(1) N(2) C(9) 24.4(3)
N(4) Ni(1) N(2) C(6) 97.3(4)
N(4) Ni(1) N(2) C(9) -66.4(4)
C(3) Ni(1) N(2) C(6) -12.2(3)
C(3) Ni(1) N(2) C(9) -175.9(2)
N(2) Ni(1) N(3) C(11) -10.7(3)
N(2) Ni(1) N(3) C(14) 161.9(2)
N(4) Ni(1) N(3) C(11) 154.6(3)
N(4) Ni(1) N(3) C(14) -32.7(2)
C(3) Ni(1) N(3) C(11) -113.8(3)
C(3) Ni(1) N(3) C(14) 58.9(3)
N(2) Ni(1) N(4) C(16) 131.3(3)
N(2) Ni(1) N(4) C(19) -59.9(4)
N(3) Ni(1) N(4) C(16) 40.3(2)
N(3) Ni(1) N(4) C(19) -150.9(2)
C(3) Ni(1) N(4) C(16) -119.0(2)
C(3) Ni(1) N(4) C(19) 49.8(3)
N(2) Ni(1) C(3) C(2) -170.0(3)
N(2) Ni(1) C(3) C(4) -5.4(3)
N(3) Ni(1) C(3) C(2) -67.3(4)
N(3) Ni(1) C(3) C(4) 97.2(3)
N(4) Ni(1) C(3) C(2) 23.8(3)
N(4) Ni(1) C(3) C(4) -171.7(3)
C(4) N(1) C(1) C(2) 2.3(3)
C(4) N(1) C(1) C(30) -177.6(3)
C(1) N(1) C(4) C(3) -3.3(3)
C(1) N(1) C(4) C(5) 173.4(3)
Ni(1) N(2) C(6) C(5) 20.0(5)
Ni(1) N(2) C(6) C(7) -163.8(2)
C(9) N(2) C(6) C(5) -173.9(3)
C(9) N(2) C(6) C(7) 2.4(3)
Ni(1) N(2) C(9) C(8) 164.2(2)
Ni(1) N(2) C(9) C(10) -24.8(4)
C(6) N(2) C(9) C(8) -2.5(3)
C(6) N(2) C(9) C(10) 168.4(3)
Ni(1) N(3) C(11) C(10) -4.8(5)
Ni(1) N(3) C(11) C(12) 173.2(2)
C(14) N(3) C(11) C(10) -178.5(3)
C(14) N(3) C(11) C(12) -0.4(3)
Ni(1) N(3) C(14) C(13) -172.1(2)
Ni(1) N(3) C(14) C(15) 13.8(4)
C(11) N(3) C(14) C(13) 1.9(3)
C(11) N(3) C(14) C(15) -172.2(3)
Ni(1) N(4) C(16) C(15) -28.5(4)
Ni(1) N(4) C(16) C(17) 163.6(2)
C(19) N(4) C(16) C(15) 160.9(3)
C(19) N(4) C(16) C(17) -7.0(3)
Ni(1) N(4) C(19) C(18) -162.8(2)
Ni(1) N(4) C(19) C(20) 29.9(4)
C(16) N(4) C(19) C(18) 7.5(3)
C(16) N(4) C(19) C(20) -159.8(3)
C(24) N(5) C(21) C(20) 170.3(2)
C(24) N(5) C(21) C(22) -4.1(3)
C(21) N(5) C(24) C(23) 6.0(3)
C(21) N(5) C(24) C(25) -162.7(2)
C(29) N(6) C(26) C(25) 171.1(3)
C(29) N(6) C(26) C(27) -4.9(3)
C(26) N(6) C(29) C(28) 5.4(3)
C(26) N(6) C(29) C(30) -168.7(3)
N(1) C(1) C(2) C(3) -0.4(4)
C(30) C(1) C(2) C(3) 179.5(3)
N(1) C(1) C(30) C(29) 134.1(3)
N(1) C(1) C(30) C(61) -38.8(4)
C(2) C(1) C(30) C(29) -45.7(5)
C(2) C(1) C(30) C(61) 141.3(3)
C(1) C(2) C(3) Ni(1) 165.0(2)
C(1) C(2) C(3) C(4) -1.6(4)
Ni(1) C(3) C(4) N(1) -165.1(3)
Ni(1) C(3) C(4) C(5) 18.4(5)
C(2) C(3) C(4) N(1) 2.9(3)
C(2) C(3) C(4) C(5) -173.6(3)
N(1) C(4) C(5) C(6) 170.9(3)
N(1) C(4) C(5) C(31) -7.3(5)
C(3) C(4) C(5) C(6) -13.0(5)
C(3) C(4) C(5) C(31) 168.8(3)
C(4) C(5) C(6) N(2) -6.9(5)
C(4) C(5) C(6) C(7) 177.5(3)
C(31) C(5) C(6) N(2) 171.3(3)
C(31) C(5) C(6) C(7) -4.3(5)
C(4) C(5) C(31) C(32) -77.1(4)
C(4) C(5) C(31) C(36) 101.5(4)
C(6) C(5) C(31) C(32) 104.7(4)
C(6) C(5) C(31) C(36) -76.7(5)
N(2) C(6) C(7) C(8) -1.4(4)
C(5) C(6) C(7) C(8) 174.7(3)
C(6) C(7) C(8) C(9) -0.2(4)
C(7) C(8) C(9) N(2) 1.7(4)
C(7) C(8) C(9) C(10) -168.8(3)
N(2) C(9) C(10) C(11) 3.0(5)
N(2) C(9) C(10) C(37) -175.8(3)
C(8) C(9) C(10) C(11) 172.3(3)
C(8) C(9) C(10) C(37) -6.5(5)
C(9) C(10) C(11) N(3) 12.2(5)
C(9) C(10) C(11) C(12) -165.4(3)
C(37) C(10) C(11) N(3) -168.9(3)
C(37) C(10) C(11) C(12) 13.4(5)
C(9) C(10) C(37) C(38) 89.9(4)
C(9) C(10) C(37) C(42) -95.0(4)
C(11) C(10) C(37) C(38) -89.1(4)
C(11) C(10) C(37) C(42) 86.0(4)
N(3) C(11) C(12) C(13) -1.3(4)
C(10) C(11) C(12) C(13) 176.6(3)
C(11) C(12) C(13) C(14) 2.4(4)
C(12) C(13) C(14) N(3) -2.7(3)
C(12) C(13) C(14) C(15) 171.2(3)
N(3) C(14) C(15) C(16) 11.9(5)
N(3) C(14) C(15) C(43) 177.6(3)
C(13) C(14) C(15) C(16) -161.1(3)
C(13) C(14) C(15) C(43) 4.6(5)
C(14) C(15) C(16) N(4) -4.7(4)
C(14) C(15) C(16) C(17) 160.8(3)
C(43) C(15) C(16) N(4) -169.8(3)
C(43) C(15) C(16) C(17) -4.4(5)
C(14) C(15) C(43) C(44) -82.2(4)
C(14) C(15) C(43) C(48) 93.1(4)
C(16) C(15) C(43) C(44) 83.7(4)
C(16) C(15) C(43) C(48) -101.0(4)
N(4) C(16) C(17) C(18) 3.8(3)
C(15) C(16) C(17) C(18) -163.2(3)
C(16) C(17) C(18) C(19) 0.8(3)
C(17) C(18) C(19) N(4) -5.1(3)
C(17) C(18) C(19) C(20) 161.6(3)
N(4) C(19) C(20) C(21) -159.8(3)
N(4) C(19) C(20) C(49) 20.9(4)
C(18) C(19) C(20) C(21) 35.3(4)
C(18) C(19) C(20) C(49) -144.0(3)
C(19) C(20) C(21) N(5) 25.5(4)
C(19) C(20) C(21) C(22) -161.9(3)
C(49) C(20) C(21) N(5) -155.2(2)
C(49) C(20) C(21) C(22) 17.3(5)
C(19) C(20) C(49) C(50) -126.5(3)
C(19) C(20) C(49) C(54) 52.6(4)
C(21) C(20) C(49) C(50) 54.2(4)
C(21) C(20) C(49) C(54) -126.7(3)
N(5) C(21) C(22) C(23) 0.6(3)
C(20) C(21) C(22) C(23) -172.7(3)
C(21) C(22) C(23) C(24) 3.0(3)
C(22) C(23) C(24) N(5) -5.4(3)
C(22) C(23) C(24) C(25) 161.2(3)
N(5) C(24) C(25) C(26) 26.4(4)
N(5) C(24) C(25) C(55) -166.4(3)
C(23) C(24) C(25) C(26) -138.7(3)
C(23) C(24) C(25) C(55) 28.4(4)
C(24) C(25) C(26) N(6) 11.9(4)
C(24) C(25) C(26) C(27) -173.4(3)
C(55) C(25) C(26) N(6) -155.4(3)
C(55) C(25) C(26) C(27) 19.3(5)
C(24) C(25) C(55) C(56) 63.0(4)
C(24) C(25) C(55) C(60) -114.9(3)
C(26) C(25) C(55) C(56) -129.6(3)
C(26) C(25) C(55) C(60) 52.5(4)
N(6) C(26) C(27) C(28) 2.4(3)
C(25) C(26) C(27) C(28) -173.0(3)
C(26) C(27) C(28) C(29) 0.8(3)
C(27) C(28) C(29) N(6) -3.7(3)
C(27) C(28) C(29) C(30) 169.1(3)
N(6) C(29) C(30) C(1) -10.8(4)
N(6) C(29) C(30) C(61) 161.9(3)
C(28) C(29) C(30) C(1) 177.3(3)
C(28) C(29) C(30) C(61) -10.1(5)
C(1) C(30) C(61) C(62) 134.4(3)
C(1) C(30) C(61) C(66) -44.0(4)
C(29) C(30) C(61) C(62) -38.4(5)
C(29) C(30) C(61) C(66) 143.2(3)
C(5) C(31) C(32) F(1) -1.6(5)
C(5) C(31) C(32) C(33) 179.5(3)
C(36) C(31) C(32) F(1) 179.7(3)
C(36) C(31) C(32) C(33) 0.8(5)
C(5) C(31) C(36) F(5) 0.0(4)
C(5) C(31) C(36) C(35) 179.6(4)
C(32) C(31) C(36) F(5) 178.8(3)
C(32) C(31) C(36) C(35) -1.7(6)
F(1) C(32) C(33) F(2) -0.6(6)
F(1) C(32) C(33) C(34) -178.9(4)
C(31) C(32) C(33) F(2) 178.3(3)
C(31) C(32) C(33) C(34) -0.0(5)
F(2) C(33) C(34) F(3) 1.3(6)
F(2) C(33) C(34) C(35) -178.2(4)
C(32) C(33) C(34) F(3) 179.7(4)
C(32) C(33) C(34) C(35) 0.2(5)
F(3) C(34) C(35) F(4) 1.9(7)
F(3) C(34) C(35) C(36) 179.4(4)
C(33) C(34) C(35) F(4) -178.6(4)
C(33) C(34) C(35) C(36) -1.1(6)
F(4) C(35) C(36) F(5) -0.9(6)
F(4) C(35) C(36) C(31) 179.5(4)
C(34) C(35) C(36) F(5) -178.5(4)
C(34) C(35) C(36) C(31) 1.9(7)
C(10) C(37) C(38) F(6) -4.4(5)
C(10) C(37) C(38) C(39) 175.5(3)
C(42) C(37) C(38) F(6) -179.7(3)
C(42) C(37) C(38) C(39) 0.3(5)
C(10) C(37) C(42) F(10) 3.6(5)
C(10) C(37) C(42) C(41) -175.8(3)
C(38) C(37) C(42) F(10) 179.0(3)
C(38) C(37) C(42) C(41) -0.5(5)
F(6) C(38) C(39) F(7) -1.2(5)
F(6) C(38) C(39) C(40) 178.4(4)
C(37) C(38) C(39) F(7) 178.8(3)
C(37) C(38) C(39) C(40) -1.5(6)
F(7) C(39) C(40) F(8) -0.7(6)
F(7) C(39) C(40) C(41) -177.3(4)
C(38) C(39) C(40) F(8) 179.6(3)
C(38) C(39) C(40) C(41) 3.0(6)
F(8) C(40) C(41) F(9) 3.0(6)
F(8) C(40) C(41) C(42) -179.8(3)
C(39) C(40) C(41) F(9) 179.6(3)
C(39) C(40) C(41) C(42) -3.2(6)
F(9) C(41) C(42) F(10) -0.3(5)
F(9) C(41) C(42) C(37) 179.1(4)
C(40) C(41) C(42) F(10) -177.5(3)
C(40) C(41) C(42) C(37) 2.0(6)
C(15) C(43) C(44) F(11) -3.3(5)
C(15) C(43) C(44) C(45) 175.9(3)
C(48) C(43) C(44) F(11) -179.0(3)
C(48) C(43) C(44) C(45) 0.2(4)
C(15) C(43) C(48) F(15) 2.1(5)
C(15) C(43) C(48) C(47) -176.6(3)
C(44) C(43) C(48) F(15) 177.5(3)
C(44) C(43) C(48) C(47) -1.2(5)
F(11) C(44) C(45) F(12) 0.6(5)
F(11) C(44) C(45) C(46) -179.4(3)
C(43) C(44) C(45) F(12) -178.6(3)
C(43) C(44) C(45) C(46) 1.4(5)
F(12) C(45) C(46) F(13) -1.2(5)
F(12) C(45) C(46) C(47) 178.1(3)
C(44) C(45) C(46) F(13) 178.8(3)
C(44) C(45) C(46) C(47) -1.9(5)
F(13) C(46) C(47) F(14) 1.0(5)
F(13) C(46) C(47) C(48) -179.7(3)
C(45) C(46) C(47) F(14) -178.3(3)
C(45) C(46) C(47) C(48) 1.0(5)
F(14) C(47) C(48) F(15) 1.2(5)
F(14) C(47) C(48) C(43) 179.9(3)
C(46) C(47) C(48) F(15) -178.1(3)
C(46) C(47) C(48) C(43) 0.6(5)
C(20) C(49) C(50) F(16) 0.3(5)
C(20) C(49) C(50) C(51) 176.5(3)
C(54) C(49) C(50) F(16) -178.9(3)
C(54) C(49) C(50) C(51) -2.7(5)
C(20) C(49) C(54) F(20) 2.8(5)
C(20) C(49) C(54) C(53) -177.8(3)
C(50) C(49) C(54) F(20) -178.0(3)
C(50) C(49) C(54) C(53) 1.4(5)
F(16) C(50) C(51) F(17) -1.5(5)
F(16) C(50) C(51) C(52) 177.7(3)
C(49) C(50) C(51) F(17) -177.9(3)
C(49) C(50) C(51) C(52) 1.4(5)
F(17) C(51) C(52) F(18) -0.9(5)
F(17) C(51) C(52) C(53) -179.5(3)
C(50) C(51) C(52) F(18) 179.8(3)
C(50) C(51) C(52) C(53) 1.3(5)
F(18) C(52) C(53) F(19) -2.5(5)
F(18) C(52) C(53) C(54) 179.0(3)
C(51) C(52) C(53) F(19) 176.1(3)
C(51) C(52) C(53) C(54) -2.5(5)
F(19) C(53) C(54) F(20) 2.0(5)
F(19) C(53) C(54) C(49) -177.4(3)
C(52) C(53) C(54) F(20) -179.5(3)
C(52) C(53) C(54) C(49) 1.1(5)
C(25) C(55) C(56) F(21) 4.5(5)
C(25) C(55) C(56) C(57) -178.7(3)
C(60) C(55) C(56) F(21) -177.5(3)
C(60) C(55) C(56) C(57) -0.7(5)
C(25) C(55) C(60) F(25) 0.9(5)
C(25) C(55) C(60) C(59) 177.6(4)
C(56) C(55) C(60) F(25) -177.1(3)
C(56) C(55) C(60) C(59) -0.4(5)
F(21) C(56) C(57) F(22) -0.8(5)
F(21) C(56) C(57) C(58) 178.3(4)
C(55) C(56) C(57) F(22) -177.7(3)
C(55) C(56) C(57) C(58) 1.4(6)
F(22) C(57) C(58) F(23) -2.4(6)
F(22) C(57) C(58) C(59) 178.1(4)
C(56) C(57) C(58) F(23) 178.5(4)
C(56) C(57) C(58) C(59) -1.1(6)
F(23) C(58) C(59) F(24) -1.2(6)
F(23) C(58) C(59) C(60) -179.5(4)
C(57) C(58) C(59) F(24) 178.4(4)
C(57) C(58) C(59) C(60) 0.0(5)
F(24) C(59) C(60) F(25) -0.9(6)
F(24) C(59) C(60) C(55) -177.6(4)
C(58) C(59) C(60) F(25) 177.5(4)
C(58) C(59) C(60) C(55) 0.7(6)
C(30) C(61) C(62) F(26) -3.5(5)
C(30) C(61) C(62) C(63) 178.6(3)
C(66) C(61) C(62) F(26) 175.0(3)
C(66) C(61) C(62) C(63) -2.9(5)
C(30) C(61) C(66) F(30) -1.7(4)
C(30) C(61) C(66) C(65) -179.8(3)
C(62) C(61) C(66) F(30) 179.7(3)
C(62) C(61) C(66) C(65) 1.6(5)
F(26) C(62) C(63) F(27) 0.8(5)
F(26) C(62) C(63) C(64) -176.0(3)
C(61) C(62) C(63) F(27) 178.8(3)
C(61) C(62) C(63) C(64) 2.0(5)
F(27) C(63) C(64) F(28) 1.5(5)
F(27) C(63) C(64) C(65) -176.5(3)
C(62) C(63) C(64) F(28) 178.5(3)
C(62) C(63) C(64) C(65) 0.4(5)
F(28) C(64) C(65) F(29) 1.0(5)
F(28) C(64) C(65) C(66) -179.7(3)
C(63) C(64) C(65) F(29) 179.1(3)
C(63) C(64) C(65) C(66) -1.6(5)
F(29) C(65) C(66) F(30) 1.7(5)
F(29) C(65) C(66) C(61) 179.9(3)
C(64) C(65) C(66) F(30) -177.5(3)
C(64) C(65) C(66) C(61) 0.6(5)
C(67) C(68) C(69) C(70) -175.0(5)
C(68) C(69) C(70) C(71) -179.0(5)
C(69) C(70) C(71) C(72) 169.4(7)
C(70) C(71) C(72) C(73) 172.8(6)
