#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:46:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179393 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/90/4329069.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_4329069
loop_
_publ_author_name
'Jun-ichi Nishigaki'
'Tsuyoshi Matsumoto'
'Kazuyuki Tatsumi'
_publ_section_title
;
 Model Studies of Methyl CoM Reductase: Methane Formation via CH3-S Bond
 Cleavage of Ni(I) Tetraazacyclic Complexes Having Intramolecular Methyl
 Sulfide Pendants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5173
_journal_page_last               5187
_journal_paper_doi               10.1021/ic300017k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C56 H66 B F24 N4 Ni O2 S2'
_chemical_formula_sum            'C56 H66 B F24 N4 Ni O2 S2'
_chemical_formula_weight         1416.75
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.060(3)
_cell_angle_beta                 107.688(5)
_cell_angle_gamma                103.838(4)
_cell_formula_units_Z            2
_cell_length_a                   13.181(5)
_cell_length_b                   13.247(5)
_cell_length_c                   20.337(7)
_cell_measurement_reflns_used    5790
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.10
_cell_volume                     3211(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38218
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       needle
_exptl_crystal_F_000             1454.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     949
_refine_ls_number_reflns         14650
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0800P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2386
_reflns_number_gt                6791
_reflns_number_total             14650
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic300017k_si_002_07.cif
_cod_data_source_block           RRSS-[Ni(mtc)](BArF4)_Complex10b
_cod_database_code               4329069
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.0000 0.5000 0.5000 0.0416(3) Uani 1.0 1 d .
Ni2 Ni 0.0000 0.0000 1.0000 0.0450(3) Uani 1.0 1 d .
S1 S -0.31300(13) 0.08999(13) 0.41362(8) 0.0718(5) Uani 1.0 2 d .
S2 S -0.01791(14) -0.35042(12) 0.80626(9) 0.0737(5) Uani 1.0 2 d .
F1 F 0.4532(4) -0.1925(3) 0.8199(3) 0.0905(12) Uani 1.0 2 d .
F2 F 0.2978(3) -0.1994(3) 0.74600(17) 0.0814(11) Uani 1.0 2 d .
F3 F 0.3493(3) -0.1099(3) 0.85104(17) 0.0707(10) Uani 1.0 2 d .
F4 F 0.6773(16) -0.0409(13) 0.6874(10) 0.108(7) Uani 0.6700 2 d .
F5 F 0.7607(11) 0.1142(15) 0.7494(6) 0.102(5) Uani 0.6700 2 d .
F6 F 0.6542(19) 0.0929(15) 0.6436(12) 0.101(5) Uani 0.6700 2 d .
F7 F 0.7293(3) 0.6023(3) 0.8609(3) 0.1000(14) Uani 1.0 2 d .
F8 F 0.8223(4) 0.4941(4) 0.8811(3) 0.1077(15) Uani 1.0 2 d .
F9 F 0.8161(4) 0.6032(4) 0.9660(2) 0.1269(19) Uani 1.0 2 d .
F10 F 0.5770(19) 0.4135(14) 1.0862(11) 0.131(9) Uani 0.5000 2 d .
F11 F 0.5262(14) 0.2524(13) 1.0443(8) 0.104(5) Uani 0.5000 2 d .
F12 F 0.4180(16) 0.3385(15) 1.0288(12) 0.081(5) Uani 0.5000 2 d .
F13 F 0.2677(15) 0.1477(12) 0.4835(7) 0.099(7) Uani 0.6000 2 d .
F14 F 0.437(3) 0.202(2) 0.4949(13) 0.146(11) Uani 0.6000 2 d .
F15 F 0.3186(13) 0.2837(11) 0.4485(6) 0.098(4) Uani 0.6000 2 d .
F16 F 0.5491(17) 0.636(3) 0.6876(16) 0.129(13) Uani 0.5000 2 d .
F17 F 0.4097(19) 0.6244(17) 0.7077(12) 0.107(8) Uani 0.5000 2 d .
F18 F 0.397(3) 0.6206(12) 0.6069(8) 0.129(7) Uani 0.5000 2 d .
F19 F -0.0029(3) 0.0107(3) 0.58268(16) 0.0768(10) Uani 1.0 2 d .
F20 F -0.1125(3) 0.0117(3) 0.6416(2) 0.0980(14) Uani 1.0 2 d .
F21 F 0.0075(3) -0.0720(3) 0.66580(19) 0.0771(10) Uani 1.0 2 d .
F22 F 0.1372(10) 0.3680(14) 0.8915(4) 0.100(3) Uani 0.6000 2 d .
F23 F 0.0953(16) 0.4398(7) 0.8024(11) 0.123(5) Uani 0.6000 2 d .
F24 F -0.0233(7) 0.3189(9) 0.8177(6) 0.074(3) Uani 0.6000 2 d .
F25 F 0.003(3) 0.379(3) 0.7889(11) 0.177(13) Uani 0.4000 2 d .
F26 F 0.1603(9) 0.4354(12) 0.8612(11) 0.084(4) Uani 0.4000 2 d .
F27 F 0.046(4) 0.3087(12) 0.872(2) 0.177(11) Uani 0.4000 2 d .
F28 F 0.3676(16) 0.6214(16) 0.6685(16) 0.129(11) Uani 0.5000 2 d .
F29 F 0.5325(19) 0.6335(19) 0.7145(15) 0.128(12) Uani 0.5000 2 d .
F30 F 0.4729(19) 0.6249(10) 0.6071(10) 0.115(6) Uani 0.5000 2 d .
F31 F 0.411(3) 0.172(3) 0.5008(16) 0.103(11) Uani 0.4000 2 d .
F32 F 0.5968(12) 0.2963(13) 1.0663(7) 0.098(5) Uani 0.5000 2 d .
F33 F 0.5752(11) 0.4476(12) 1.0869(10) 0.058(3) Uani 0.5000 2 d .
F34 F 0.4299(14) 0.3109(16) 1.0283(10) 0.116(9) Uani 0.5000 2 d .
F35 F 0.2555(19) 0.185(3) 0.4686(16) 0.171(16) Uani 0.4000 2 d .
F36 F 0.393(3) 0.298(2) 0.4589(12) 0.130(9) Uani 0.4000 2 d .
F37 F 0.748(3) 0.131(3) 0.728(2) 0.145(16) Uani 0.3300 2 d .
F38 F 0.708(4) -0.023(3) 0.711(2) 0.112(15) Uani 0.3300 2 d .
F39 F 0.633(4) 0.047(4) 0.6397(18) 0.149(18) Uani 0.3300 2 d .
O1 O -0.1882(4) 0.3808(4) 0.6060(2) 0.0691(11) Uani 1.0 2 d .
O2 O 0.2129(4) -0.1515(3) 1.0327(3) 0.0692(11) Uani 1.0 2 d .
N1 N -0.0287(4) 0.3388(3) 0.4541(2) 0.0478(10) Uani 1.0 2 d .
N2 N 0.0396(4) 0.4751(4) 0.6000(2) 0.0505(10) Uani 1.0 2 d .
N3 N -0.0533(4) -0.0658(3) 0.8913(3) 0.0513(11) Uani 1.0 2 d .
N4 N -0.1623(4) -0.0521(3) 0.9901(2) 0.0493(10) Uani 1.0 2 d .
C1 C 0.0605(5) 0.2977(4) 0.4938(3) 0.0553(13) Uani 1.0 2 d .
C2 C 0.0707(5) 0.2992(5) 0.5698(3) 0.0637(15) Uani 1.0 2 d .
C3 C 0.1150(5) 0.4087(5) 0.6186(3) 0.0589(14) Uani 1.0 2 d .
C4 C 0.0843(5) 0.5812(5) 0.6491(3) 0.0598(14) Uani 1.0 2 d .
C5 C 0.0235(5) 0.6560(5) 0.6175(3) 0.0544(13) Uani 1.0 2 d .
C6 C -0.1410(4) 0.2764(4) 0.4507(3) 0.0483(12) Uani 1.0 2 d .
C7 C -0.1713(5) 0.1556(5) 0.4255(3) 0.0628(15) Uani 1.0 2 d .
C8 C -0.3071(7) 0.1002(6) 0.5028(4) 0.088(3) Uani 1.0 2 d .
C9 C 0.0030(5) 0.0092(5) 0.8555(3) 0.0591(14) Uani 1.0 2 d .
C10 C 0.1267(5) 0.0333(5) 0.8802(3) 0.0634(15) Uani 1.0 2 d .
C11 C 0.1892(5) 0.1040(5) 0.9540(3) 0.0617(15) Uani 1.0 2 d .
C12 C -0.2253(5) -0.1206(5) 0.9196(3) 0.0608(15) Uani 1.0 2 d .
C13 C -0.1745(5) -0.0773(5) 0.8677(3) 0.0609(15) Uani 1.0 2 d .
C14 C -0.0305(5) -0.1695(4) 0.8824(3) 0.0523(13) Uani 1.0 2 d .
C15 C -0.0579(6) -0.2289(5) 0.8069(4) 0.0752(18) Uani 1.0 2 d .
C16 C 0.1306(6) -0.2990(6) 0.8382(4) 0.088(3) Uani 1.0 2 d .
C17 C 0.4409(4) 0.1401(4) 0.7544(3) 0.0378(10) Uani 1.0 2 d .
C18 C 0.3980(4) 0.0493(4) 0.7776(3) 0.0432(11) Uani 1.0 2 d .
C19 C 0.4391(4) -0.0379(4) 0.7763(3) 0.0429(11) Uani 1.0 2 d .
C20 C 0.5254(4) -0.0383(4) 0.7513(3) 0.0466(12) Uani 1.0 2 d .
C21 C 0.5706(4) 0.0505(4) 0.7291(3) 0.0417(11) Uani 1.0 2 d .
C22 C 0.5292(4) 0.1370(4) 0.7309(3) 0.0405(11) Uani 1.0 2 d .
C23 C 0.3848(5) -0.1339(4) 0.7982(3) 0.0540(13) Uani 1.0 2 d .
C24 C 0.6650(5) 0.0529(5) 0.7018(4) 0.0585(14) Uani 1.0 2 d .
C25 C 0.4840(4) 0.3205(4) 0.8376(3) 0.0385(10) Uani 1.0 2 d .
C26 C 0.4695(4) 0.3093(4) 0.9019(3) 0.0414(11) Uani 1.0 2 d .
C27 C 0.5452(4) 0.3685(4) 0.9663(3) 0.0442(11) Uani 1.0 2 d .
C28 C 0.6402(4) 0.4447(4) 0.9698(3) 0.0516(13) Uani 1.0 2 d .
C29 C 0.6584(4) 0.4574(4) 0.9071(3) 0.0471(12) Uani 1.0 2 d .
C30 C 0.5825(4) 0.3949(4) 0.8433(3) 0.0421(11) Uani 1.0 2 d .
C31 C 0.5279(6) 0.3495(5) 1.0344(3) 0.0605(15) Uani 1.0 2 d .
C32 C 0.7579(5) 0.5382(5) 0.9058(4) 0.0686(17) Uani 1.0 2 d .
C33 C 0.4023(4) 0.3062(4) 0.6960(3) 0.0404(11) Uani 1.0 2 d .
C34 C 0.4198(4) 0.4171(4) 0.7033(3) 0.0436(11) Uani 1.0 2 d .
C35 C 0.4197(4) 0.4681(4) 0.6476(3) 0.0475(12) Uani 1.0 2 d .
C36 C 0.3988(4) 0.4102(5) 0.5807(3) 0.0502(12) Uani 1.0 2 d .
C37 C 0.3787(4) 0.3010(4) 0.5712(3) 0.0473(12) Uani 1.0 2 d .
C38 C 0.3804(4) 0.2515(4) 0.6281(3) 0.0455(11) Uani 1.0 2 d .
C39 C 0.4459(5) 0.5857(5) 0.6594(4) 0.0586(14) Uani 1.0 2 d .
C40 C 0.3539(6) 0.2357(6) 0.4996(3) 0.0641(16) Uani 1.0 2 d .
C41 C 0.2685(4) 0.2201(4) 0.7566(3) 0.0378(10) Uani 1.0 2 d .
C42 C 0.1866(4) 0.1318(4) 0.7082(3) 0.0402(11) Uani 1.0 2 d .
C43 C 0.0737(4) 0.1138(4) 0.6980(3) 0.0397(10) Uani 1.0 2 d .
C44 C 0.0378(4) 0.1835(4) 0.7352(3) 0.0433(11) Uani 1.0 2 d .
C45 C 0.1177(4) 0.2721(4) 0.7832(3) 0.0400(11) Uani 1.0 2 d .
C46 C 0.2297(4) 0.2888(4) 0.7924(3) 0.0398(11) Uani 1.0 2 d .
C47 C -0.0090(5) 0.0183(5) 0.6473(3) 0.0540(13) Uani 1.0 2 d .
C48 C 0.0819(5) 0.3504(5) 0.8240(3) 0.0570(14) Uani 1.0 2 d .
C49 C -0.2647(6) 0.4226(6) 0.5619(4) 0.0773(19) Uani 1.0 2 d .
C50 C -0.2997(7) 0.4891(7) 0.6095(5) 0.102(3) Uani 1.0 2 d .
C51 C -0.2961(7) 0.4315(7) 0.6701(5) 0.096(3) Uani 1.0 2 d .
C52 C -0.2096(7) 0.3782(7) 0.6704(4) 0.097(3) Uani 1.0 2 d .
C53 C 0.3943(6) -0.0754(6) 1.0338(4) 0.0799(19) Uani 1.0 2 d .
C54 C 0.3225(5) -0.1553(6) 1.0592(4) 0.0759(18) Uani 1.0 2 d .
C55 C 0.1358(7) -0.2225(6) 1.0556(4) 0.085(2) Uani 1.0 2 d .
C56 C 0.0984(7) -0.3327(7) 1.0166(5) 0.102(3) Uani 1.0 2 d .
B1 B 0.3985(4) 0.2465(4) 0.7611(3) 0.0375(11) Uani 1.0 2 d .
H1A H 0.1323 0.3406 0.4925 0.0664 Uiso 1.0 2 calc R
H1B H 0.0470 0.2236 0.4697 0.0664 Uiso 1.0 2 calc R
H2 H -0.0267 0.4407 0.6055 0.0606 Uiso 1.0 2 calc R
H2A H 0.1204 0.2563 0.5887 0.0764 Uiso 1.0 2 calc R
H2B H -0.0036 0.2640 0.5712 0.0764 Uiso 1.0 2 calc R
H3A H 0.1262 0.4001 0.6677 0.0706 Uiso 1.0 2 calc R
H3B H 0.1884 0.4456 0.6164 0.0706 Uiso 1.0 2 calc R
H4 H -0.1876 0.0077 0.9909 0.0592 Uiso 1.0 2 calc R
H4A H 0.1648 0.6102 0.6576 0.0718 Uiso 1.0 2 calc R
H4B H 0.0749 0.5739 0.6949 0.0718 Uiso 1.0 2 calc R
H5A H -0.0553 0.6313 0.6143 0.0652 Uiso 1.0 2 calc R
H5B H 0.0573 0.7278 0.6484 0.0652 Uiso 1.0 2 calc R
H6A H -0.1974 0.3025 0.4187 0.0579 Uiso 1.0 2 calc R
H6B H -0.1462 0.2909 0.4983 0.0579 Uiso 1.0 2 calc R
H7A H -0.1216 0.1271 0.4605 0.0754 Uiso 1.0 2 calc R
H7B H -0.1587 0.1402 0.3802 0.0754 Uiso 1.0 2 calc R
H8A H -0.2828 0.1754 0.5263 0.1061 Uiso 1.0 2 calc R
H8B H -0.2542 0.0647 0.5273 0.1061 Uiso 1.0 2 calc R
H8C H -0.3811 0.0662 0.5039 0.1061 Uiso 1.0 2 calc R
H9A H -0.0158 0.0767 0.8629 0.0709 Uiso 1.0 2 calc R
H9B H -0.0272 -0.0213 0.8041 0.0709 Uiso 1.0 2 calc R
H10A H 0.1540 0.0686 0.8460 0.0761 Uiso 1.0 2 calc R
H10B H 0.1455 -0.0347 0.8795 0.0761 Uiso 1.0 2 calc R
H11A H 0.2703 0.1210 0.9635 0.0741 Uiso 1.0 2 calc R
H11B H 0.1696 0.1717 0.9557 0.0741 Uiso 1.0 2 calc R
H12A H -0.3043 -0.1215 0.9055 0.0730 Uiso 1.0 2 calc R
H12B H -0.2219 -0.1944 0.9203 0.0730 Uiso 1.0 2 calc R
H13A H -0.2119 -0.1259 0.8208 0.0731 Uiso 1.0 2 calc R
H13B H -0.1865 -0.0071 0.8630 0.0731 Uiso 1.0 2 calc R
H14A H -0.0730 -0.2163 0.9054 0.0627 Uiso 1.0 2 calc R
H14B H 0.0495 -0.1581 0.9083 0.0627 Uiso 1.0 2 calc R
H15A H -0.0181 -0.1826 0.7824 0.0902 Uiso 1.0 2 calc R
H15B H -0.1389 -0.2461 0.7810 0.0902 Uiso 1.0 2 calc R
H16A H 0.1560 -0.2539 0.8854 0.1056 Uiso 1.0 2 calc R
H16B H 0.1539 -0.2567 0.8061 0.1056 Uiso 1.0 2 calc R
H16C H 0.1634 -0.3581 0.8404 0.1056 Uiso 1.0 2 calc R
H18 H 0.3384 0.0473 0.7949 0.0518 Uiso 1.0 2 calc R
H20 H 0.5529 -0.0982 0.7494 0.0559 Uiso 1.0 2 calc R
H22 H 0.5626 0.1970 0.7155 0.0486 Uiso 1.0 2 calc R
H26 H 0.4045 0.2586 0.9013 0.0497 Uiso 1.0 2 calc R
H28 H 0.6916 0.4871 1.0138 0.0619 Uiso 1.0 2 calc R
H30 H 0.5984 0.4033 0.8014 0.0505 Uiso 1.0 2 calc R
H34 H 0.4320 0.4584 0.7481 0.0523 Uiso 1.0 2 calc R
H36 H 0.3983 0.4447 0.5424 0.0603 Uiso 1.0 2 calc R
H38 H 0.3658 0.1764 0.6199 0.0546 Uiso 1.0 2 calc R
H42 H 0.2088 0.0826 0.6816 0.0483 Uiso 1.0 2 calc R
H44 H -0.0391 0.1714 0.7284 0.0519 Uiso 1.0 2 calc R
H46 H 0.2822 0.3504 0.8250 0.0478 Uiso 1.0 2 calc R
H49A H -0.3295 0.3646 0.5290 0.0928 Uiso 1.0 2 calc R
H49B H -0.2293 0.4660 0.5341 0.0928 Uiso 1.0 2 calc R
H50A H -0.3758 0.4929 0.5855 0.1228 Uiso 1.0 2 calc R
H50B H -0.2478 0.5621 0.6265 0.1228 Uiso 1.0 2 calc R
H51A H -0.2750 0.4823 0.7154 0.1150 Uiso 1.0 2 calc R
H51B H -0.3689 0.3791 0.6613 0.1150 Uiso 1.0 2 calc R
H52A H -0.1406 0.4152 0.7109 0.1164 Uiso 1.0 2 calc R
H52B H -0.2354 0.3036 0.6748 0.1164 Uiso 1.0 2 calc R
H53A H 0.3890 -0.0044 1.0494 0.0959 Uiso 1.0 2 calc R
H53B H 0.3691 -0.0932 0.9821 0.0959 Uiso 1.0 2 calc R
H53C H 0.4718 -0.0761 1.0533 0.0959 Uiso 1.0 2 calc R
H54A H 0.3263 -0.2274 1.0428 0.0911 Uiso 1.0 2 calc R
H54B H 0.3493 -0.1393 1.1115 0.0911 Uiso 1.0 2 calc R
H55A H 0.0699 -0.1965 1.0505 0.1023 Uiso 1.0 2 calc R
H55B H 0.1716 -0.2205 1.1063 0.1023 Uiso 1.0 2 calc R
H56A H 0.1628 -0.3598 1.0221 0.1223 Uiso 1.0 2 calc R
H56B H 0.0606 -0.3359 0.9665 0.1223 Uiso 1.0 2 calc R
H56C H 0.0468 -0.3762 1.0352 0.1223 Uiso 1.0 2 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Ni1 N1 180.0(3) yes . 2_566
N1 Ni1 N2 93.69(17) yes . .
N1 Ni1 N2 86.31(17) yes . 2_566
N1 Ni1 N2 86.31(17) yes 2_566 .
N1 Ni1 N2 93.69(17) yes 2_566 2_566
N2 Ni1 N2 180.0(3) yes . 2_566
N3 Ni2 N3 180.0(3) yes . 2_557
N3 Ni2 N4 85.97(18) yes . .
N3 Ni2 N4 94.03(18) yes . 2_557
N3 Ni2 N4 94.03(18) yes 2_557 .
N3 Ni2 N4 85.97(18) yes 2_557 2_557
N4 Ni2 N4 180.0(3) yes . 2_557
C7 S1 C8 101.0(4) yes . .
C15 S2 C16 101.2(4) yes . .
F38 F4 F39 114(5) yes . .
F38 F4 C24 76(5) yes . .
F39 F4 C24 44.3(15) yes . .
F37 F5 F38 101(4) yes . .
F37 F5 C24 67(3) yes . .
F38 F5 C24 46.0(14) yes . .
F37 F6 F39 105(5) yes . .
F37 F6 C24 45.7(13) yes . .
F39 F6 C24 63(4) yes . .
F32 F10 F33 165(5) yes . .
F32 F10 C31 53.5(10) yes . .
F33 F10 C31 120(4) yes . .
F32 F11 F34 115(2) yes . .
F32 F11 C31 71.3(16) yes . .
F34 F11 C31 48.4(10) yes . .
F34 F12 C31 60(4) yes . .
F31 F13 F35 105(3) yes . .
F31 F13 C40 45.5(12) yes . .
F35 F13 C40 66(3) yes . .
F31 F14 F36 122(6) yes . .
F31 F14 C40 73(6) yes . .
F36 F14 C40 52.5(16) yes . .
F35 F15 F36 119(3) yes . .
F35 F15 C40 50.2(11) yes . .
F36 F15 C40 73.4(19) yes . .
F29 F16 F30 127(4) yes . .
F29 F16 C39 77(3) yes . .
F30 F16 C39 54.2(13) yes . .
F28 F17 F29 116(4) yes . .
F28 F17 C39 70(3) yes . .
F29 F17 C39 52.6(15) yes . .
F28 F18 F30 123(2) yes . .
F28 F18 C39 56.8(12) yes . .
F30 F18 C39 71.7(19) yes . .
F26 F22 F27 121(2) yes . .
F26 F22 C48 62.4(9) yes . .
F27 F22 C48 64(2) yes . .
F25 F23 F26 111(2) yes . .
F25 F23 C48 58.5(19) yes . .
F26 F23 C48 60.4(11) yes . .
F25 F24 F27 119(3) yes . .
F25 F24 C48 61.0(19) yes . .
F27 F24 C48 63(3) yes . .
F23 F25 F24 128(3) yes . .
F23 F25 C48 64.4(17) yes . .
F24 F25 C48 68(2) yes . .
F22 F26 F23 122.3(12) yes . .
F22 F26 C48 63.6(9) yes . .
F23 F26 C48 61.5(9) yes . .
F22 F27 F24 118(3) yes . .
F22 F27 C48 62(2) yes . .
F24 F27 C48 61.0(18) yes . .
F17 F28 F18 125(4) yes . .
F17 F28 C39 74(3) yes . .
F18 F28 C39 55.9(17) yes . .
F16 F29 F17 122(4) yes . .
F16 F29 C39 74(3) yes . .
F17 F29 C39 54.1(13) yes . .
F16 F30 F18 107(3) yes . .
F16 F30 C39 50.2(12) yes . .
F18 F30 C39 63.9(16) yes . .
F13 F31 F14 128(6) yes . .
F13 F31 C40 49.8(15) yes . .
F14 F31 C40 84(6) yes . .
F10 F32 F11 103(2) yes . .
F10 F32 C31 44.1(9) yes . .
F11 F32 C31 68.8(15) yes . .
F10 F33 C31 44(3) yes . .
F11 F34 F12 153(4) yes . .
F11 F34 C31 53.4(10) yes . .
F12 F34 C31 102(4) yes . .
F13 F35 F15 137(4) yes . .
F13 F35 C40 86(3) yes . .
F15 F35 C40 54.8(13) yes . .
F14 F36 F15 110(3) yes . .
F14 F36 C40 49.5(14) yes . .
F15 F36 C40 67(2) yes . .
F5 F37 F6 139(4) yes . .
F5 F37 C24 90(4) yes . .
F6 F37 C24 51.2(14) yes . .
F4 F38 F5 127(6) yes . .
F4 F38 C24 81(6) yes . .
F5 F38 C24 48.4(12) yes . .
F4 F39 F6 129(5) yes . .
F4 F39 C24 49.9(19) yes . .
F6 F39 C24 91(4) yes . .
C49 O1 C52 108.9(6) yes . .
C54 O2 C55 114.4(6) yes . .
Ni1 N1 C1 110.5(3) yes . .
Ni1 N1 C5 102.9(3) yes . 2_566
Ni1 N1 C6 108.8(4) yes . .
C1 N1 C5 109.9(5) yes . 2_566
C1 N1 C6 112.6(5) yes . .
C5 N1 C6 111.7(4) yes 2_566 .
Ni1 N2 C3 116.3(4) yes . .
Ni1 N2 C4 107.6(4) yes . .
C3 N2 C4 111.6(4) yes . .
Ni2 N3 C9 110.1(3) yes . .
Ni2 N3 C13 102.7(4) yes . .
Ni2 N3 C14 108.5(3) yes . .
C9 N3 C13 110.7(5) yes . .
C9 N3 C14 112.2(5) yes . .
C13 N3 C14 112.1(4) yes . .
Ni2 N4 C11 117.5(4) yes . 2_557
Ni2 N4 C12 108.9(4) yes . .
C11 N4 C12 111.0(4) yes 2_557 .
N1 C1 C2 114.6(6) yes . .
C1 C2 C3 115.8(5) yes . .
N2 C3 C2 112.8(4) yes . .
N2 C4 C5 109.7(4) yes . .
N1 C5 C4 110.6(6) yes 2_566 .
N1 C6 C7 115.9(5) yes . .
S1 C7 C6 112.3(5) yes . .
N3 C9 C10 114.8(5) yes . .
C9 C10 C11 115.4(6) yes . .
N4 C11 C10 112.2(5) yes 2_557 .
N4 C12 C13 108.4(4) yes . .
N3 C13 C12 111.1(5) yes . .
N3 C14 C15 117.1(5) yes . .
S2 C15 C14 111.1(5) yes . .
C18 C17 C22 114.9(5) yes . .
C18 C17 B1 122.7(5) yes . .
C22 C17 B1 122.2(5) yes . .
C17 C18 C19 122.6(5) yes . .
C18 C19 C20 120.4(5) yes . .
C18 C19 C23 119.3(5) yes . .
C20 C19 C23 120.1(5) yes . .
C19 C20 C21 118.4(6) yes . .
C20 C21 C22 120.6(5) yes . .
C20 C21 C24 119.7(6) yes . .
C22 C21 C24 119.7(5) yes . .
C17 C22 C21 123.0(5) yes . .
F1 C23 F2 105.2(5) yes . .
F1 C23 F3 106.2(5) yes . .
F1 C23 C19 112.6(5) yes . .
F2 C23 F3 106.8(5) yes . .
F2 C23 C19 112.7(5) yes . .
F3 C23 C19 112.8(5) yes . .
F4 C24 F5 107.0(13) yes . .
F4 C24 F6 107.2(15) yes . .
F4 C24 F37 119.4(19) yes . .
F4 C24 F38 22.5(16) yes . .
F4 C24 F39 86(3) yes . .
F4 C24 C21 112.5(11) yes . .
F5 C24 F6 105.6(12) yes . .
F5 C24 F37 23.0(19) yes . .
F5 C24 F38 85.6(17) yes . .
F5 C24 F39 128(3) yes . .
F5 C24 C21 110.6(8) yes . .
F6 C24 F37 83(2) yes . .
F6 C24 F38 121(3) yes . .
F6 C24 F39 26(3) yes . .
F6 C24 C21 113.6(13) yes . .
F37 C24 F38 101(3) yes . .
F37 C24 F39 107(3) yes . .
F37 C24 C21 117(2) yes . .
F38 C24 F39 105(3) yes . .
F38 C24 C21 116(2) yes . .
F39 C24 C21 110(3) yes . .
C26 C25 C30 114.9(4) yes . .
C26 C25 B1 123.8(4) yes . .
C30 C25 B1 121.2(5) yes . .
C25 C26 C27 123.1(5) yes . .
C26 C27 C28 120.5(5) yes . .
C26 C27 C31 120.8(5) yes . .
C28 C27 C31 118.7(4) yes . .
C27 C28 C29 118.2(4) yes . .
C28 C29 C30 120.2(5) yes . .
C28 C29 C32 121.9(4) yes . .
C30 C29 C32 118.0(5) yes . .
C25 C30 C29 123.1(5) yes . .
F10 C31 F11 112.0(13) yes . .
F10 C31 F12 102.4(17) yes . .
F10 C31 F32 82.5(13) yes . .
F10 C31 F33 16.0(13) yes . .
F10 C31 F34 112.2(17) yes . .
F10 C31 C27 119.8(13) yes . .
F11 C31 F12 95.5(13) yes . .
F11 C31 F32 39.9(9) yes . .
F11 C31 F33 127.6(10) yes . .
F11 C31 F34 78.2(14) yes . .
F11 C31 C27 113.2(10) yes . .
F12 C31 F32 129.2(13) yes . .
F12 C31 F33 96.0(11) yes . .
F12 C31 F34 17.7(13) yes . .
F12 C31 C27 110.6(11) yes . .
F32 C31 F33 97.8(9) yes . .
F32 C31 F34 114.3(13) yes . .
F32 C31 C27 109.9(9) yes . .
F33 C31 F34 109.5(13) yes . .
F33 C31 C27 109.9(9) yes . .
F34 C31 C27 114.3(10) yes . .
F7 C32 F8 103.5(6) yes . .
F7 C32 F9 104.2(6) yes . .
F7 C32 C29 112.0(5) yes . .
F8 C32 F9 110.2(6) yes . .
F8 C32 C29 112.1(6) yes . .
F9 C32 C29 114.0(6) yes . .
C34 C33 C38 114.8(5) yes . .
C34 C33 B1 122.2(5) yes . .
C38 C33 B1 122.8(5) yes . .
C33 C34 C35 122.6(5) yes . .
C34 C35 C36 120.5(5) yes . .
C34 C35 C39 120.4(5) yes . .
C36 C35 C39 119.1(6) yes . .
C35 C36 C37 118.4(5) yes . .
C36 C37 C38 120.2(5) yes . .
C36 C37 C40 120.0(6) yes . .
C38 C37 C40 119.9(5) yes . .
C33 C38 C37 123.5(5) yes . .
F16 C39 F17 99.4(17) yes . .
F16 C39 F18 112.6(19) yes . .
F16 C39 F28 124.1(17) yes . .
F16 C39 F29 29(2) yes . .
F16 C39 F30 75.6(18) yes . .
F16 C39 C35 114.9(14) yes . .
F17 C39 F18 101.0(17) yes . .
F17 C39 F28 36.3(17) yes . .
F17 C39 F29 73.3(17) yes . .
F17 C39 F30 132.2(14) yes . .
F17 C39 C35 112.0(11) yes . .
F18 C39 F28 67(2) yes . .
F18 C39 F29 130.3(15) yes . .
F18 C39 F30 44.4(17) yes . .
F18 C39 C35 114.8(7) yes . .
F28 C39 F29 105.3(18) yes . .
F28 C39 F30 108.1(18) yes . .
F28 C39 C35 114.0(10) yes . .
F29 C39 F30 103.1(16) yes . .
F29 C39 C35 112.7(13) yes . .
F30 C39 C35 112.9(8) yes . .
F13 C40 F14 105.4(15) yes . .
F13 C40 F15 101.7(10) yes . .
F13 C40 F31 84.7(17) yes . .
F13 C40 F35 28.1(18) yes . .
F13 C40 F36 132.0(11) yes . .
F13 C40 C37 112.0(9) yes . .
F14 C40 F15 111.5(15) yes . .
F14 C40 F31 23(2) yes . .
F14 C40 F35 123.8(19) yes . .
F14 C40 F36 78.0(19) yes . .
F14 C40 C37 112.5(11) yes . .
F15 C40 F31 127.0(19) yes . .
F15 C40 F35 75.1(18) yes . .
F15 C40 F36 39.3(14) yes . .
F15 C40 C37 113.0(9) yes . .
F31 C40 F35 108(2) yes . .
F31 C40 F36 99(3) yes . .
F31 C40 C37 112.7(14) yes . .
F35 C40 F36 110.7(19) yes . .
F35 C40 C37 115.1(17) yes . .
F36 C40 C37 110.2(11) yes . .
C42 C41 C46 115.6(5) yes . .
C42 C41 B1 121.0(5) yes . .
C46 C41 B1 122.9(4) yes . .
C41 C42 C43 122.1(5) yes . .
C42 C43 C44 120.9(4) yes . .
C42 C43 C47 119.9(5) yes . .
C44 C43 C47 119.2(5) yes . .
C43 C44 C45 117.9(5) yes . .
C44 C45 C46 120.3(5) yes . .
C44 C45 C48 119.5(5) yes . .
C46 C45 C48 120.2(4) yes . .
C41 C46 C45 123.2(4) yes . .
F19 C47 F20 107.8(4) yes . .
F19 C47 F21 104.2(5) yes . .
F19 C47 C43 112.8(5) yes . .
F20 C47 F21 105.5(5) yes . .
F20 C47 C43 113.9(5) yes . .
F21 C47 C43 111.9(4) yes . .
F22 C48 F23 109.8(12) yes . .
F22 C48 F24 105.4(9) yes . .
F22 C48 F25 133.5(17) yes . .
F22 C48 F26 53.9(12) yes . .
F22 C48 F27 53.3(16) yes . .
F22 C48 C45 110.9(9) yes . .
F23 C48 F24 105.4(12) yes . .
F23 C48 F25 57.1(19) yes . .
F23 C48 F26 58.0(12) yes . .
F23 C48 F27 138.4(17) yes . .
F23 C48 C45 110.9(11) yes . .
F24 C48 F25 50.8(17) yes . .
F24 C48 F26 130.9(11) yes . .
F24 C48 F27 56.5(19) yes . .
F24 C48 C45 114.2(7) yes . .
F25 C48 F26 107.4(18) yes . .
F25 C48 F27 104(3) yes . .
F25 C48 C45 115.5(14) yes . .
F26 C48 F27 103.1(15) yes . .
F26 C48 C45 114.9(9) yes . .
F27 C48 C45 110.7(14) yes . .
O1 C49 C50 105.7(6) yes . .
C49 C50 C51 103.4(8) yes . .
C50 C51 C52 102.8(8) yes . .
O1 C52 C51 108.5(7) yes . .
O2 C54 C53 109.0(6) yes . .
O2 C55 C56 114.1(8) yes . .
C17 B1 C25 103.9(4) yes . .
C17 B1 C33 111.5(5) yes . .
C17 B1 C41 113.3(4) yes . .
C25 B1 C33 112.4(4) yes . .
C25 B1 C41 112.0(5) yes . .
C33 B1 C41 104.0(4) yes . .
Ni1 N2 H2 106.964 no . .
C3 N2 H2 106.969 no . .
C4 N2 H2 106.971 no . .
Ni2 N4 H4 106.223 no . .
C11 N4 H4 106.227 no 2_557 .
C12 N4 H4 106.226 no . .
N1 C1 H1A 108.628 no . .
N1 C1 H1B 108.621 no . .
C2 C1 H1A 108.613 no . .
C2 C1 H1B 108.614 no . .
H1A C1 H1B 107.574 no . .
C1 C2 H2A 108.327 no . .
C1 C2 H2B 108.329 no . .
C3 C2 H2A 108.334 no . .
C3 C2 H2B 108.332 no . .
H2A C2 H2B 107.427 no . .
N2 C3 H3A 109.044 no . .
N2 C3 H3B 109.028 no . .
C2 C3 H3A 109.037 no . .
C2 C3 H3B 109.036 no . .
H3A C3 H3B 107.809 no . .
N2 C4 H4A 109.721 no . .
N2 C4 H4B 109.731 no . .
C5 C4 H4A 109.717 no . .
C5 C4 H4B 109.725 no . .
H4A C4 H4B 108.204 no . .
N1 C5 H5A 109.527 no 2_566 .
N1 C5 H5B 109.528 no 2_566 .
C4 C5 H5A 109.519 no . .
C4 C5 H5B 109.524 no . .
H5A C5 H5B 108.088 no . .
N1 C6 H6A 108.289 no . .
N1 C6 H6B 108.302 no . .
C7 C6 H6A 108.300 no . .
C7 C6 H6B 108.308 no . .
H6A C6 H6B 107.406 no . .
S1 C7 H7A 109.143 no . .
S1 C7 H7B 109.148 no . .
C6 C7 H7A 109.150 no . .
C6 C7 H7B 109.157 no . .
H7A C7 H7B 107.869 no . .
S1 C8 H8A 109.471 no . .
S1 C8 H8B 109.468 no . .
S1 C8 H8C 109.464 no . .
H8A C8 H8B 109.474 no . .
H8A C8 H8C 109.475 no . .
H8B C8 H8C 109.475 no . .
N3 C9 H9A 108.553 no . .
N3 C9 H9B 108.547 no . .
C10 C9 H9A 108.563 no . .
C10 C9 H9B 108.564 no . .
H9A C9 H9B 107.552 no . .
C9 C10 H10A 108.408 no . .
C9 C10 H10B 108.421 no . .
C11 C10 H10A 108.420 no . .
C11 C10 H10B 108.433 no . .
H10A C10 H10B 107.468 no . .
N4 C11 H11A 109.169 no 2_557 .
N4 C11 H11B 109.171 no 2_557 .
C10 C11 H11A 109.161 no . .
C10 C11 H11B 109.167 no . .
H11A C11 H11B 107.880 no . .
N4 C12 H12A 110.016 no . .
N4 C12 H12B 110.013 no . .
C13 C12 H12A 110.012 no . .
C13 C12 H12B 110.019 no . .
H12A C12 H12B 108.368 no . .
N3 C13 H13A 109.406 no . .
N3 C13 H13B 109.412 no . .
C12 C13 H13A 109.409 no . .
C12 C13 H13B 109.415 no . .
H13A C13 H13B 108.025 no . .
N3 C14 H14A 108.023 no . .
N3 C14 H14B 108.015 no . .
C15 C14 H14A 108.021 no . .
C15 C14 H14B 108.014 no . .
H14A C14 H14B 107.250 no . .
S2 C15 H15A 109.426 no . .
S2 C15 H15B 109.426 no . .
C14 C15 H15A 109.427 no . .
C14 C15 H15B 109.420 no . .
H15A C15 H15B 108.027 no . .
S2 C16 H16A 109.475 no . .
S2 C16 H16B 109.479 no . .
S2 C16 H16C 109.469 no . .
H16A C16 H16B 109.468 no . .
H16A C16 H16C 109.467 no . .
H16B C16 H16C 109.469 no . .
C17 C18 H18 118.694 no . .
C19 C18 H18 118.679 no . .
C19 C20 H20 120.812 no . .
C21 C20 H20 120.811 no . .
C17 C22 H22 118.489 no . .
C21 C22 H22 118.482 no . .
C25 C26 H26 118.460 no . .
C27 C26 H26 118.441 no . .
C27 C28 H28 120.902 no . .
C29 C28 H28 120.905 no . .
C25 C30 H30 118.446 no . .
C29 C30 H30 118.452 no . .
C33 C34 H34 118.683 no . .
C35 C34 H34 118.682 no . .
C35 C36 H36 120.800 no . .
C37 C36 H36 120.801 no . .
C33 C38 H38 118.272 no . .
C37 C38 H38 118.268 no . .
C41 C42 H42 118.967 no . .
C43 C42 H42 118.955 no . .
C43 C44 H44 121.036 no . .
C45 C44 H44 121.018 no . .
C41 C46 H46 118.399 no . .
C45 C46 H46 118.394 no . .
O1 C49 H49A 110.579 no . .
O1 C49 H49B 110.586 no . .
C50 C49 H49A 110.586 no . .
C50 C49 H49B 110.595 no . .
H49A C49 H49B 108.745 no . .
C49 C50 H50A 111.088 no . .
C49 C50 H50B 111.090 no . .
C51 C50 H50A 111.095 no . .
C51 C50 H50B 111.079 no . .
H50A C50 H50B 109.060 no . .
C50 C51 H51A 111.227 no . .
C50 C51 H51B 111.215 no . .
C52 C51 H51A 111.212 no . .
C52 C51 H51B 111.209 no . .
H51A C51 H51B 109.134 no . .
O1 C52 H52A 109.972 no . .
O1 C52 H52B 109.979 no . .
C51 C52 H52A 109.984 no . .
C51 C52 H52B 109.987 no . .
H52A C52 H52B 108.365 no . .
C54 C53 H53A 109.468 no . .
C54 C53 H53B 109.472 no . .
C54 C53 H53C 109.469 no . .
H53A C53 H53B 109.478 no . .
H53A C53 H53C 109.473 no . .
H53B C53 H53C 109.468 no . .
O2 C54 H54A 109.883 no . .
O2 C54 H54B 109.889 no . .
C53 C54 H54A 109.890 no . .
C53 C54 H54B 109.893 no . .
H54A C54 H54B 108.300 no . .
O2 C55 H55A 108.732 no . .
O2 C55 H55B 108.734 no . .
C56 C55 H55A 108.722 no . .
C56 C55 H55B 108.732 no . .
H55A C55 H55B 107.624 no . .
C55 C56 H56A 109.470 no . .
C55 C56 H56B 109.475 no . .
C55 C56 H56C 109.470 no . .
H56A C56 H56B 109.470 no . .
H56A C56 H56C 109.469 no . .
H56B C56 H56C 109.473 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ni1 N1 2.118(4) yes .
Ni1 N1 2.118(4) yes 2_566
Ni1 N2 2.029(5) yes .
Ni1 N2 2.029(5) yes 2_566
Ni2 N3 2.105(5) yes .
Ni2 N3 2.105(5) yes 2_557
Ni2 N4 2.022(5) yes .
Ni2 N4 2.022(5) yes 2_557
S1 C7 1.790(6) yes .
S1 C8 1.778(8) yes .
S2 C15 1.810(8) yes .
S2 C16 1.789(7) yes .
F1 C23 1.337(8) yes .
F2 C23 1.324(5) yes .
F3 C23 1.330(8) yes .
F4 F38 0.50(4) yes .
F4 F39 1.70(5) yes .
F4 C24 1.30(2) yes .
F5 F37 0.52(4) yes .
F5 F38 1.77(4) yes .
F5 C24 1.329(12) yes .
F6 F37 1.70(4) yes .
F6 F39 0.59(5) yes .
F6 C24 1.34(3) yes .
F7 C32 1.353(9) yes .
F8 C32 1.319(10) yes .
F9 C32 1.297(7) yes .
F10 F32 1.66(3) yes .
F10 F33 0.46(3) yes .
F10 C31 1.163(17) yes .
F11 F32 0.911(19) yes .
F11 F34 1.61(3) yes .
F11 C31 1.322(19) yes .
F12 F34 0.43(4) yes .
F12 C31 1.39(3) yes .
F13 F31 1.75(5) yes .
F13 F35 0.63(4) yes .
F13 C40 1.343(16) yes .
F14 F31 0.51(5) yes .
F14 F36 1.68(4) yes .
F14 C40 1.30(4) yes .
F15 F35 1.55(4) yes .
F15 F36 0.90(4) yes .
F15 C40 1.309(15) yes .
F16 F29 0.65(5) yes .
F16 F30 1.61(4) yes .
F16 C39 1.27(2) yes .
F17 F28 0.81(4) yes .
F17 F29 1.55(4) yes .
F17 C39 1.32(3) yes .
F18 F28 1.42(4) yes .
F18 F30 0.99(4) yes .
F18 C39 1.271(19) yes .
F19 C47 1.334(7) yes .
F20 C47 1.313(7) yes .
F21 C47 1.344(7) yes .
F22 F26 1.18(3) yes .
F22 F27 1.18(4) yes .
F22 C48 1.305(9) yes .
F23 F25 1.21(4) yes .
F23 F26 1.26(3) yes .
F23 C48 1.305(15) yes .
F24 F25 1.09(4) yes .
F24 F27 1.25(4) yes .
F24 C48 1.309(11) yes .
F25 C48 1.23(4) yes .
F26 C48 1.291(13) yes .
F27 C48 1.33(5) yes .
F28 C39 1.28(3) yes .
F29 C39 1.29(3) yes .
F30 C39 1.34(3) yes .
F31 C40 1.25(4) yes .
F32 C31 1.344(19) yes .
F33 C31 1.445(16) yes .
F34 C31 1.232(19) yes .
F35 C40 1.23(3) yes .
F36 C40 1.36(3) yes .
F37 C24 1.23(3) yes .
F38 C24 1.28(4) yes .
F39 C24 1.19(4) yes .
O1 C49 1.402(9) yes .
O1 C52 1.422(10) yes .
O2 C54 1.397(8) yes .
O2 C55 1.438(10) yes .
N1 C1 1.472(7) yes .
N1 C5 1.488(8) yes 2_566
N1 C6 1.489(7) yes .
N2 C3 1.476(8) yes .
N2 C4 1.490(7) yes .
N3 C9 1.489(8) yes .
N3 C13 1.485(8) yes .
N3 C14 1.477(8) yes .
N4 C11 1.487(8) yes 2_557
N4 C12 1.471(6) yes .
C1 C2 1.508(9) yes .
C2 C3 1.522(8) yes .
C4 C5 1.503(9) yes .
C6 C7 1.533(8) yes .
C9 C10 1.492(9) yes .
C10 C11 1.531(8) yes .
C12 C13 1.512(10) yes .
C14 C15 1.529(8) yes .
C17 C18 1.403(7) yes .
C17 C22 1.393(8) yes .
C17 B1 1.640(8) yes .
C18 C19 1.389(8) yes .
C19 C20 1.380(8) yes .
C19 C23 1.491(8) yes .
C20 C21 1.379(8) yes .
C21 C22 1.383(8) yes .
C21 C24 1.504(10) yes .
C25 C26 1.398(8) yes .
C25 C30 1.393(7) yes .
C25 B1 1.638(6) yes .
C26 C27 1.380(6) yes .
C27 C28 1.384(7) yes .
C27 C31 1.511(9) yes .
C28 C29 1.388(8) yes .
C29 C30 1.386(6) yes .
C29 C32 1.491(8) yes .
C33 C34 1.414(7) yes .
C33 C38 1.388(7) yes .
C33 B1 1.632(8) yes .
C34 C35 1.388(8) yes .
C35 C36 1.390(8) yes .
C35 C39 1.485(8) yes .
C36 C37 1.385(8) yes .
C37 C38 1.394(8) yes .
C37 C40 1.497(8) yes .
C41 C42 1.404(5) yes .
C41 C46 1.381(8) yes .
C41 B1 1.636(8) yes .
C42 C43 1.394(7) yes .
C43 C44 1.382(8) yes .
C43 C47 1.480(6) yes .
C44 C45 1.394(6) yes .
C45 C46 1.389(7) yes .
C45 C48 1.498(9) yes .
C49 C50 1.477(13) yes .
C50 C51 1.522(14) yes .
C51 C52 1.477(14) yes .
C53 C54 1.495(11) yes .
C55 C56 1.460(10) yes .
N2 H2 0.930 no .
N4 H4 0.930 no .
C1 H1A 0.990 no .
C1 H1B 0.990 no .
C2 H2A 0.990 no .
C2 H2B 0.990 no .
C3 H3A 0.990 no .
C3 H3B 0.990 no .
C4 H4A 0.990 no .
C4 H4B 0.990 no .
C5 H5A 0.990 no .
C5 H5B 0.990 no .
C6 H6A 0.990 no .
C6 H6B 0.990 no .
C7 H7A 0.990 no .
C7 H7B 0.990 no .
C8 H8A 0.980 no .
C8 H8B 0.980 no .
C8 H8C 0.980 no .
C9 H9A 0.990 no .
C9 H9B 0.990 no .
C10 H10A 0.990 no .
C10 H10B 0.990 no .
C11 H11A 0.990 no .
C11 H11B 0.990 no .
C12 H12A 0.990 no .
C12 H12B 0.990 no .
C13 H13A 0.990 no .
C13 H13B 0.990 no .
C14 H14A 0.990 no .
C14 H14B 0.990 no .
C15 H15A 0.990 no .
C15 H15B 0.990 no .
C16 H16A 0.980 no .
C16 H16B 0.980 no .
C16 H16C 0.980 no .
C18 H18 0.950 no .
C20 H20 0.950 no .
C22 H22 0.950 no .
C26 H26 0.950 no .
C28 H28 0.950 no .
C30 H30 0.950 no .
C34 H34 0.950 no .
C36 H36 0.950 no .
C38 H38 0.950 no .
C42 H42 0.950 no .
C44 H44 0.950 no .
C46 H46 0.950 no .
C49 H49A 0.990 no .
C49 H49B 0.990 no .
C50 H50A 0.990 no .
C50 H50B 0.990 no .
C51 H51A 0.990 no .
C51 H51B 0.990 no .
C52 H52A 0.990 no .
C52 H52B 0.990 no .
C53 H53A 0.980 no .
C53 H53B 0.980 no .
C53 H53C 0.980 no .
C54 H54A 0.990 no .
C54 H54B 0.990 no .
C55 H55A 0.990 no .
C55 H55B 0.990 no .
C56 H56A 0.980 no .
C56 H56B 0.980 no .
C56 H56C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Ni1 C1 2.972(6) no 2_566
Ni1 C2 3.357(7) no .
Ni1 C2 3.357(7) no 2_566
Ni1 C3 2.992(6) no 2_566
Ni1 C4 2.857(6) no 2_566
Ni1 C5 2.847(6) no .
Ni1 C6 2.956(5) no 2_566
Ni2 C9 2.968(7) no 2_557
Ni2 C10 3.363(7) no .
Ni2 C10 3.363(7) no 2_557
Ni2 C11 3.013(7) no .
Ni2 C12 2.861(5) no 2_557
Ni2 C13 2.830(5) no 2_557
Ni2 C14 2.930(6) no 2_557
F1 C18 3.596(7) no .
F1 C20 2.757(7) no .
F2 C18 3.144(6) no .
F2 C20 3.202(7) no .
F3 C18 2.792(7) no .
F3 C20 3.562(7) no .
F4 C20 2.70(3) no .
F4 C22 3.59(3) no .
F5 C20 3.285(15) no .
F5 C22 3.051(16) no .
F6 C20 3.53(3) no .
F6 C22 2.86(3) no .
F7 F29 3.45(3) no .
F7 C28 3.491(8) no .
F7 C30 2.866(6) no .
F8 C28 3.407(9) no .
F8 C30 2.932(6) no .
F9 C28 2.758(7) no .
F9 C30 3.591(5) no .
F10 C26 3.54(2) no .
F10 C28 2.78(3) no .
F11 C26 3.000(17) no .
F11 C28 3.398(19) no .
F12 C26 2.87(3) no .
F12 C28 3.55(3) no .
F13 C36 3.514(14) no .
F13 C38 2.849(13) no .
F14 C36 3.30(3) no .
F14 C38 3.06(3) no .
F15 C36 2.734(12) no .
F15 C38 3.595(13) no .
F16 C34 3.10(3) no .
F16 C36 3.25(3) no .
F17 C34 2.77(3) no .
F17 C36 3.54(3) no .
F18 C34 3.539(17) no .
F18 C36 2.780(19) no .
F19 C42 2.920(5) no .
F19 C44 3.437(6) no .
F20 C44 2.686(5) no .
F21 C42 2.958(5) no .
F21 C44 3.383(6) no .
F22 C44 3.438(12) no .
F22 C46 2.869(14) no .
F23 C44 3.311(12) no .
F23 C46 2.999(19) no .
F24 C44 2.729(14) no .
F25 C44 2.87(4) no .
F25 C46 3.45(4) no .
F26 C46 2.742(19) no .
F27 C44 3.01(4) no .
F27 C46 3.33(5) no .
F28 C34 3.06(3) no .
F28 C36 3.31(3) no .
F29 C34 2.84(3) no .
F29 C36 3.45(3) no .
F30 C36 2.703(14) no .
F31 C36 3.43(4) no .
F31 C38 2.85(4) no .
F32 C26 3.301(15) no .
F32 C28 3.024(18) no .
F33 C28 2.77(2) no .
F34 C26 2.77(2) no .
F34 C28 3.52(2) no .
F35 C36 3.27(3) no .
F35 C38 3.06(3) no .
F36 C36 2.70(3) no .
F37 C20 3.44(4) no .
F37 C22 2.92(4) no .
F38 C20 2.75(5) no .
F39 C20 3.20(5) no .
F39 C22 2.92(5) no .
N1 C3 3.191(7) no .
N2 C1 3.112(8) no .
N2 C6 3.530(6) no .
N3 C11 3.206(7) no .
N4 C9 3.095(7) no 2_557
N4 C14 3.515(6) no 2_557
C1 C7 2.972(7) no .
C2 C6 3.009(7) no .
C2 C7 3.527(7) no .
C4 C6 3.069(9) no 2_566
C5 C7 3.167(9) no 2_566
C6 C8 3.307(10) no .
C9 C15 3.018(9) no .
C10 C14 2.991(8) no .
C10 C15 3.562(8) no .
C12 C14 3.072(10) no .
C13 C15 3.154(11) no .
C14 C16 3.284(11) no .
C17 C20 2.845(8) no .
C17 C26 3.379(7) no .
C17 C30 3.403(6) no .
C17 C38 3.109(7) no .
C17 C42 3.165(7) no .
C18 C21 2.739(8) no .
C18 C25 3.437(7) no .
C18 C41 3.140(8) no .
C18 C42 3.224(7) no .
C19 C22 2.740(7) no .
C22 C25 3.339(8) no .
C22 C33 3.129(8) no .
C22 C38 3.200(8) no .
C25 C28 2.845(6) no .
C25 C34 3.129(8) no .
C25 C46 3.102(7) no .
C26 C29 2.740(7) no .
C26 C41 3.169(6) no .
C26 C46 3.192(6) no .
C27 C30 2.739(8) no .
C30 C33 3.077(6) no .
C30 C34 3.096(7) no .
C33 C36 2.855(8) no .
C33 C42 3.304(7) no .
C33 C46 3.414(8) no .
C34 C37 2.753(7) no .
C34 C41 3.388(7) no .
C35 C38 2.746(8) no .
C38 C41 3.391(8) no .
C38 C42 3.595(8) no .
C41 C44 2.849(7) no .
C42 C45 2.750(8) no .
C43 C46 2.742(5) no .
C54 C56 3.102(9) no .
S1 C20 3.516(5) no 2_556
S2 F8 3.412(6) no 1_445
S2 F23 3.458(16) no 1_545
F1 F11 2.920(18) no 2_657
F1 F17 2.93(3) no 1_545
F1 F28 3.39(3) no 1_545
F1 F29 3.51(3) no 1_545
F1 F32 2.994(17) no 2_657
F2 F17 3.18(3) no 1_545
F2 F28 3.16(3) no 1_545
F2 C4 3.400(6) no 1_545
F2 C7 3.564(7) no 2_556
F2 C16 3.440(10) no .
F3 F11 3.337(18) no 2_657
F3 F32 3.249(18) no 2_657
F3 C16 3.252(8) no .
F3 C53 3.534(8) no .
F3 C53 3.570(6) no 2_657
F4 F20 3.14(3) no 1_655
F5 F20 3.469(17) no 1_655
F5 F24 3.220(16) no 1_655
F6 F20 3.50(3) no 1_655
F6 C8 3.07(3) no 1_655
F7 F12 3.52(3) no 2_667
F7 C12 3.563(8) no 1_665
F8 S2 3.412(6) no 1_665
F8 C56 3.291(11) no 2_657
F9 F12 3.38(3) no 2_667
F9 F22 2.731(9) no 2_667
F9 F26 3.55(3) no 2_667
F9 F27 3.15(4) no 2_667
F9 C56 3.403(9) no 1_665
F10 F26 3.32(3) no 2_667
F11 F1 2.920(18) no 2_657
F11 F3 3.337(18) no 2_657
F11 C53 3.22(2) no 2_657
F12 F7 3.52(3) no 2_667
F12 F9 3.38(3) no 2_667
F12 C11 3.554(17) no .
F12 C28 3.14(3) no 2_667
F12 C29 3.36(3) no 2_667
F13 F19 3.369(16) no 2_556
F13 F20 2.926(12) no 2_556
F13 C8 3.477(19) no 2_556
F14 F30 3.51(4) no 2_666
F15 F30 3.30(3) no 2_666
F15 C50 3.400(18) no 2_566
F16 F36 3.45(5) no 2_666
F17 F1 2.93(3) no 1_565
F17 F2 3.18(3) no 1_565
F18 F36 3.44(5) no 2_666
F18 C49 3.250(16) no 2_566
F19 F13 3.369(16) no 2_556
F19 F19 3.366(5) no 2_556
F19 F35 3.46(3) no 2_556
F19 C7 3.566(8) no 2_556
F20 F4 3.14(3) no 1_455
F20 F5 3.469(17) no 1_455
F20 F6 3.50(3) no 1_455
F20 F13 2.926(12) no 2_556
F20 F35 3.00(3) no 2_556
F20 F37 3.41(4) no 1_455
F20 F38 3.07(5) no 1_455
F20 F39 3.48(5) no 1_455
F21 F35 3.53(2) no 2_556
F21 C7 3.523(9) no 2_556
F22 F9 2.731(9) no 2_667
F22 C28 3.534(11) no 2_667
F23 S2 3.458(16) no 1_565
F23 C16 3.336(13) no 1_565
F24 F5 3.220(16) no 1_455
F24 F37 3.26(3) no 1_455
F24 C52 3.558(14) no .
F24 C55 3.564(16) no 2_557
F25 C52 3.09(3) no .
F26 F9 3.55(3) no 2_667
F26 F10 3.32(3) no 2_667
F26 F33 3.233(17) no 2_667
F26 C28 3.525(16) no 2_667
F27 F9 3.15(4) no 2_667
F27 C55 3.24(5) no 2_557
F27 C56 3.41(5) no 2_557
F28 F1 3.39(3) no 1_565
F28 F2 3.16(3) no 1_565
F28 C3 3.579(19) no .
F28 C4 3.53(3) no .
F29 F1 3.51(3) no 1_565
F30 F14 3.51(4) no 2_666
F30 F15 3.30(3) no 2_666
F30 F36 2.63(4) no 2_666
F30 C49 3.558(19) no 2_566
F31 C8 3.52(3) no 2_556
F32 F1 2.994(17) no 2_657
F32 F3 3.249(18) no 2_657
F32 C16 3.516(16) no 2_657
F32 C53 3.401(18) no 2_657
F32 C54 3.544(19) no 2_657
F33 F26 3.233(17) no 2_667
F33 C26 3.402(17) no 2_667
F33 C27 3.327(18) no 2_667
F33 C28 3.431(17) no 2_667
F34 C11 3.431(16) no .
F34 C28 3.57(3) no 2_667
F35 F19 3.46(3) no 2_556
F35 F20 3.00(3) no 2_556
F35 F21 3.53(2) no 2_556
F35 C1 3.40(4) no .
F35 C47 3.60(3) no 2_556
F36 F16 3.45(5) no 2_666
F36 F18 3.44(5) no 2_666
F36 F30 2.63(4) no 2_666
F37 F20 3.41(4) no 1_655
F37 F24 3.26(3) no 1_655
F37 C52 3.59(4) no 1_655
F38 F20 3.07(5) no 1_655
F38 C13 3.35(4) no 1_655
F39 F20 3.48(5) no 1_655
F39 C8 3.23(5) no 1_655
O1 N2 3.010(7) no .
O1 C6 3.579(8) no .
O2 N4 2.985(7) no 2_557
O2 C12 3.567(8) no 2_557
N2 O1 3.010(7) no .
N4 O2 2.985(7) no 2_557
C1 F35 3.40(4) no .
C3 F28 3.579(19) no .
C4 F2 3.400(6) no 1_565
C4 F28 3.53(3) no .
C6 O1 3.579(8) no .
C7 F2 3.564(7) no 2_556
C7 F19 3.566(8) no 2_556
C7 F21 3.523(9) no 2_556
C8 F6 3.07(3) no 1_455
C8 F13 3.477(19) no 2_556
C8 F31 3.52(3) no 2_556
C8 F39 3.23(5) no 1_455
C11 F12 3.554(17) no .
C11 F34 3.431(16) no .
C12 F7 3.563(8) no 1_445
C12 O2 3.567(8) no 2_557
C13 F38 3.35(4) no 1_455
C16 F2 3.440(10) no .
C16 F3 3.252(8) no .
C16 F23 3.336(13) no 1_545
C16 F32 3.516(16) no 2_657
C20 S1 3.516(5) no 2_556
C26 F33 3.402(17) no 2_667
C27 F33 3.327(18) no 2_667
C28 F12 3.14(3) no 2_667
C28 F22 3.534(11) no 2_667
C28 F26 3.525(16) no 2_667
C28 F33 3.431(17) no 2_667
C28 F34 3.57(3) no 2_667
C29 F12 3.36(3) no 2_667
C47 F35 3.60(3) no 2_556
C49 F18 3.250(16) no 2_566
C49 F30 3.558(19) no 2_566
C50 F15 3.400(18) no 2_566
C52 F24 3.558(14) no .
C52 F25 3.09(3) no .
C52 F37 3.59(4) no 1_455
C53 F3 3.534(8) no .
C53 F3 3.570(6) no 2_657
C53 F11 3.22(2) no 2_657
C53 F32 3.401(18) no 2_657
C54 F32 3.544(19) no 2_657
C55 F24 3.564(16) no 2_557
C55 F27 3.24(5) no 2_557
C56 F8 3.291(11) no 2_657
C56 F9 3.403(9) no 1_445
C56 F27 3.41(5) no 2_557
Ni1 H1A 3.0606 no .
Ni1 H1A 3.0606 no 2_566
Ni1 H2 2.4665 no 2_566
Ni1 H2B 3.5989 no .
Ni1 H2B 3.5989 no 2_566
Ni1 H3B 3.1615 no .
Ni1 H3B 3.1615 no 2_566
Ni1 H4A 3.1982 no .
Ni1 H4A 3.1982 no 2_566
Ni1 H5A 3.0983 no .
Ni1 H5A 3.0983 no 2_566
Ni1 H6A 3.0677 no .
Ni1 H6A 3.0677 no 2_566
Ni1 H6B 2.9606 no .
Ni1 H6B 2.9606 no 2_566
Ni2 H4 2.4507 no 2_557
Ni2 H9A 3.0496 no .
Ni2 H9A 3.0496 no 2_557
Ni2 H10B 3.5908 no .
Ni2 H10B 3.5908 no 2_557
Ni2 H11B 3.2058 no .
Ni2 H11B 3.2058 no 2_557
Ni2 H12B 3.2101 no .
Ni2 H12B 3.2101 no 2_557
Ni2 H13B 3.0776 no .
Ni2 H13B 3.0776 no 2_557
Ni2 H14A 3.0068 no .
Ni2 H14A 3.0068 no 2_557
Ni2 H14B 2.9534 no .
Ni2 H14B 2.9534 no 2_557
S1 H6A 2.8359 no .
S1 H6B 2.9428 no .
S2 H14A 2.8937 no .
S2 H14B 2.8432 no .
F1 H20 2.4782 no .
F2 H18 3.1608 no .
F2 H20 3.2850 no .
F3 H18 2.5073 no .
F4 H20 2.3983 no .
F5 H20 3.4250 no .
F5 H22 2.9931 no .
F6 H22 2.6218 no .
F7 H30 2.6762 no .
F8 H30 2.7753 no .
F9 H28 2.4765 no .
F10 H28 2.5292 no .
F11 H26 2.8849 no .
F11 H28 3.5854 no .
F12 H26 2.6136 no .
F13 H38 2.6148 no .
F14 H36 3.4429 no .
F14 H38 2.9940 no .
F15 H36 2.4513 no .
F16 H34 3.0939 no .
F16 H36 3.3586 no .
F17 H34 2.4918 no .
F18 H36 2.5368 no .
F19 H42 2.7542 no .
F20 H44 2.3652 no .
F21 H42 2.8395 no .
F21 H44 3.5787 no .
F22 H46 2.6907 no .
F23 H44 3.4776 no .
F23 H46 2.9193 no .
F24 H44 2.4213 no .
F25 H44 2.7150 no .
F26 H46 2.4018 no .
F27 H44 2.9691 no .
F27 H46 3.4641 no .
F28 H34 2.9842 no .
F28 H36 3.4387 no .
F29 H34 2.6598 no .
F30 H36 2.3899 no .
F31 H38 2.6596 no .
F32 H26 3.4283 no .
F32 H28 3.0092 no .
F33 H28 2.4566 no .
F34 H26 2.4871 no .
F35 H36 3.4016 no .
F35 H38 3.0050 no .
F36 H36 2.3921 no .
F37 H22 2.7402 no .
F38 H20 2.4489 no .
F39 H20 3.3588 no .
F39 H22 2.8652 no .
O1 H50A 3.1274 no .
O1 H50B 2.7225 no .
O1 H51A 3.1000 no .
O1 H51B 2.9228 no .
O2 H53A 2.5491 no .
O2 H53B 2.5724 no .
O2 H53C 3.1966 no .
O2 H56A 2.6442 no .
O2 H56B 2.6485 no .
O2 H56C 3.2622 no .
N1 H2 3.1960 no .
N1 H2 3.3052 no 2_566
N1 H2A 3.3229 no .
N1 H2B 2.6485 no .
N1 H3B 3.5018 no .
N1 H4A 2.7057 no 2_566
N1 H4B 3.3119 no 2_566
N1 H7A 2.8149 no .
N1 H7B 2.7243 no .
N2 H1A 3.3401 no .
N2 H2A 3.3252 no .
N2 H2B 2.6685 no .
N2 H5A 2.6901 no .
N2 H5B 3.3027 no .
N2 H6A 3.3118 no 2_566
N2 H6B 3.0080 no .
N3 H4 3.2721 no .
N3 H4 3.1885 no 2_557
N3 H10A 3.3292 no .
N3 H10B 2.6424 no .
N3 H11B 3.5306 no .
N3 H12A 3.3231 no .
N3 H12B 2.7250 no .
N3 H15A 2.7638 no .
N3 H15B 2.8044 no .
N4 H9A 3.3021 no 2_557
N4 H10A 3.3375 no 2_557
N4 H10B 2.6789 no 2_557
N4 H13A 3.2759 no .
N4 H13B 2.6638 no .
N4 H14A 3.2588 no .
N4 H14B 2.9952 no 2_557
C1 H2 3.4116 no .
C1 H3A 3.3907 no .
C1 H3B 2.7502 no .
C1 H5A 2.4837 no 2_566
C1 H5B 2.7696 no 2_566
C1 H6A 3.2956 no .
C1 H6B 2.7337 no .
C1 H7A 2.7151 no .
C1 H7B 3.1488 no .
C2 H2 2.6590 no .
C2 H6B 2.7535 no .
C2 H7A 3.0219 no .
C3 H1A 2.7064 no .
C3 H1B 3.3839 no .
C3 H4A 2.5521 no .
C3 H4B 2.7746 no .
C3 H6B 3.4121 no .
C4 H3A 2.6337 no .
C4 H3B 2.6438 no .
C4 H6A 2.6760 no 2_566
C5 H1A 2.5496 no 2_566
C5 H1B 2.6376 no 2_566
C5 H2 2.7307 no .
C5 H6A 2.5726 no 2_566
C5 H6B 3.2914 no 2_566
C5 H7B 2.8438 no 2_566
C6 H1A 3.3039 no .
C6 H1B 2.6627 no .
C6 H2 3.2839 no .
C6 H2B 2.6176 no .
C6 H4A 2.7979 no 2_566
C6 H5A 3.3011 no 2_566
C6 H5B 2.5760 no 2_566
C6 H8A 2.9506 no .
C7 H1B 2.6239 no .
C7 H2B 3.0297 no .
C7 H5B 2.7803 no 2_566
C7 H8A 2.8848 no .
C7 H8B 2.8800 no .
C8 H6B 2.9161 no .
C8 H7A 2.7899 no .
C9 H4 3.3966 no 2_557
C9 H11A 3.3812 no .
C9 H11B 2.7466 no .
C9 H13A 2.7890 no .
C9 H13B 2.5081 no .
C9 H14A 3.2999 no .
C9 H14B 2.6980 no .
C9 H15A 2.6879 no .
C9 H15B 3.3499 no .
C10 H4 2.6631 no 2_557
C10 H14B 2.6970 no .
C10 H15A 3.0765 no .
C11 H9A 2.6817 no .
C11 H9B 3.3748 no .
C11 H12A 2.7490 no 2_557
C11 H12B 2.5461 no 2_557
C11 H14B 3.3793 no .
C12 H11A 2.6193 no 2_557
C12 H11B 2.6380 no 2_557
C12 H14A 2.6830 no .
C13 H4 2.6901 no .
C13 H9A 2.5853 no .
C13 H9B 2.6583 no .
C13 H14A 2.5829 no .
C13 H14B 3.2861 no .
C13 H15A 3.4872 no .
C13 H15B 2.8927 no .
C14 H4 3.2692 no 2_557
C14 H9A 3.3019 no .
C14 H9B 2.6768 no .
C14 H10B 2.5894 no .
C14 H12B 2.8130 no .
C14 H13A 2.5769 no .
C14 H13B 3.2924 no .
C14 H16A 2.9215 no .
C14 H16B 3.5840 no .
C15 H9B 2.6927 no .
C15 H10B 3.0578 no .
C15 H13A 2.7640 no .
C15 H16A 2.9070 no .
C15 H16B 2.9069 no .
C16 H10B 3.4422 no .
C16 H14B 2.8083 no .
C16 H15A 2.8345 no .
C17 H26 3.4197 no .
C17 H30 3.4482 no .
C17 H38 2.7573 no .
C17 H42 2.8269 no .
C18 H20 3.2653 no .
C18 H22 3.2216 no .
C18 H26 3.4729 no .
C18 H42 2.8301 no .
C20 H18 3.2509 no .
C20 H22 3.2449 no .
C22 H18 3.2213 no .
C22 H20 3.2599 no .
C22 H30 3.4288 no .
C22 H38 2.8081 no .
C23 H18 2.6183 no .
C23 H20 2.6583 no .
C24 H20 2.6561 no .
C24 H22 2.6228 no .
C25 H18 3.5254 no .
C25 H22 3.3598 no .
C25 H34 2.7893 no .
C25 H46 2.7238 no .
C26 H18 3.5721 no .
C26 H28 3.2602 no .
C26 H30 3.2157 no .
C26 H46 2.7109 no .
C28 H26 3.2455 no .
C28 H30 3.2523 no .
C30 H22 3.3580 no .
C30 H26 3.2153 no .
C30 H28 3.2675 no .
C30 H34 2.6920 no .
C31 H26 2.6472 no .
C31 H28 2.6465 no .
C32 H28 2.7012 no .
C32 H30 2.5841 no .
C33 H22 2.7933 no .
C33 H30 2.7007 no .
C33 H42 3.3291 no .
C33 H46 3.5113 no .
C34 H30 2.6446 no .
C34 H36 3.2719 no .
C34 H38 3.2254 no .
C34 H46 3.5626 no .
C36 H34 3.2588 no .
C36 H38 3.2538 no .
C38 H22 2.8281 no .
C38 H34 3.2237 no .
C38 H36 3.2709 no .
C38 H42 3.3139 no .
C39 H34 2.6337 no .
C39 H36 2.6429 no .
C40 H36 2.6627 no .
C40 H38 2.6300 no .
C41 H18 2.7772 no .
C41 H26 2.8502 no .
C41 H34 3.4268 no .
C41 H38 3.4404 no .
C42 H18 2.7890 no .
C42 H38 3.3659 no .
C42 H44 3.2761 no .
C42 H46 3.2197 no .
C44 H42 3.2613 no .
C44 H46 3.2600 no .
C46 H26 2.8158 no .
C46 H34 3.4733 no .
C46 H42 3.2196 no .
C46 H44 3.2757 no .
C47 H42 2.6311 no .
C47 H44 2.6368 no .
C48 H44 2.6676 no .
C48 H46 2.6341 no .
C49 H51A 3.1755 no .
C49 H51B 2.8091 no .
C49 H52A 3.0009 no .
C49 H52B 2.9225 no .
C50 H52A 2.9094 no .
C50 H52B 3.1037 no .
C51 H49A 2.7631 no .
C51 H49B 3.1982 no .
C52 H49A 2.7875 no .
C52 H49B 3.0976 no .
C52 H50A 3.1666 no .
C52 H50B 2.7985 no .
C54 H55A 3.1878 no .
C54 H55B 2.4817 no .
C54 H56A 2.8536 no .
C54 H56B 3.4908 no .
C55 H54A 2.6156 no .
C55 H54B 2.5862 no .
C56 H54A 2.8443 no .
C56 H54B 3.4746 no .
B1 H18 2.8002 no .
B1 H22 2.7772 no .
B1 H26 2.8110 no .
B1 H30 2.7530 no .
B1 H34 2.7942 no .
B1 H38 2.7750 no .
B1 H42 2.7686 no .
B1 H46 2.7781 no .
H1A H2A 2.3955 no .
H1A H2B 2.8409 no .
H1A H3A 3.5834 no .
H1A H3B 2.5199 no .
H1A H5A 2.2195 no 2_566
H1A H5B 3.0341 no 2_566
H1B H2A 2.2575 no .
H1B H2B 2.3926 no .
H1B H3B 3.5866 no .
H1B H5A 2.7289 no 2_566
H1B H5B 2.6216 no 2_566
H1B H6A 3.5199 no .
H1B H6B 3.0778 no .
H1B H7A 2.2223 no .
H1B H7B 2.6382 no .
H2 H2A 3.5087 no .
H2 H2B 2.4751 no .
H2 H3A 2.2556 no .
H2 H3B 2.7594 no .
H2 H4A 2.7595 no .
H2 H4B 2.1943 no .
H2 H5A 2.6326 no .
H2 H6B 2.5542 no .
H2A H3A 2.3071 no .
H2A H3B 2.3833 no .
H2A H7A 3.3376 no .
H2B H3A 2.3759 no .
H2B H3B 2.8576 no .
H2B H6A 3.5490 no .
H2B H6B 2.1473 no .
H2B H7A 2.5088 no .
H2B H8A 3.3740 no .
H2B H8B 3.4834 no .
H3A H4A 2.7521 no .
H3A H4B 2.5930 no .
H3B H4A 2.3636 no .
H3B H4B 3.1100 no .
H3B H6A 3.4794 no 2_566
H4 H10A 3.5149 no 2_557
H4 H10B 2.4823 no 2_557
H4 H11A 2.2515 no 2_557
H4 H11B 2.7624 no 2_557
H4 H12A 2.1684 no .
H4 H12B 2.7414 no .
H4 H13A 3.5715 no .
H4 H13B 2.5886 no .
H4 H14B 2.5445 no 2_557
H4A H5A 2.8575 no .
H4A H5B 2.3320 no .
H4A H6A 2.1302 no 2_566
H4A H6B 3.5400 no 2_566
H4A H7B 3.4998 no 2_566
H4B H5A 2.3300 no .
H4B H5B 2.3813 no .
H4B H6A 3.5426 no 2_566
H5A H6A 3.5231 no 2_566
H5A H7B 3.5741 no 2_566
H5B H6A 2.6802 no 2_566
H5B H6B 3.5239 no 2_566
H5B H7A 3.2755 no 2_566
H5B H7B 2.1878 no 2_566
H6A H7A 2.8641 no .
H6A H7B 2.4192 no .
H6A H8A 3.2237 no .
H6B H7A 2.3421 no .
H6B H7B 2.8649 no .
H6B H8A 2.3306 no .
H6B H8B 3.2035 no .
H7A H8A 2.9810 no .
H7A H8B 2.5713 no .
H9A H10A 2.3900 no .
H9A H10B 2.8287 no .
H9A H11A 3.5652 no .
H9A H11B 2.5013 no .
H9A H13A 3.0652 no .
H9A H13B 2.2598 no .
H9A H14B 3.5752 no .
H9B H10A 2.2366 no .
H9B H10B 2.3886 no .
H9B H11B 3.5763 no .
H9B H13A 2.6399 no .
H9B H13B 2.7458 no .
H9B H14A 3.5496 no .
H9B H14B 3.0530 no .
H9B H15A 2.1676 no .
H9B H15B 2.8973 no .
H10A H11A 2.3230 no .
H10A H11B 2.3911 no .
H10A H14B 3.5407 no .
H10A H15A 3.3820 no .
H10B H11A 2.3836 no .
H10B H11B 2.8665 no .
H10B H14A 3.5044 no .
H10B H14B 2.0772 no .
H10B H15A 2.6140 no .
H10B H16A 2.9553 no .
H10B H16B 3.1728 no .
H11A H12A 2.5632 no 2_557
H11A H12B 2.7534 no 2_557
H11B H12A 3.0908 no 2_557
H11B H12B 2.3638 no 2_557
H11B H14A 3.4771 no 2_557
H12A H13A 2.3948 no .
H12A H13B 2.3369 no .
H12A H14A 3.5652 no .
H12B H13A 2.3429 no .
H12B H13B 2.8655 no .
H12B H14A 2.1546 no .
H12B H14B 3.5817 no .
H12B H15B 3.3852 no .
H13A H14A 2.7179 no .
H13A H14B 3.5201 no .
H13A H15A 3.1120 no .
H13A H15B 2.2375 no .
H13B H14A 3.5274 no .
H14A H15A 2.8638 no .
H14A H15B 2.3589 no .
H14A H16A 3.3070 no .
H14B H15A 2.3944 no .
H14B H15B 2.8630 no .
H14B H16A 2.2133 no .
H14B H16B 3.1382 no .
H15A H16A 3.0257 no .
H15A H16B 2.6187 no .
H18 H26 3.0776 no .
H18 H42 2.5900 no .
H22 H30 2.9069 no .
H22 H38 2.6547 no .
H26 H46 2.5239 no .
H30 H34 2.4551 no .
H34 H46 3.0763 no .
H38 H42 2.8523 no .
H49A H50A 2.2419 no .
H49A H50B 2.8303 no .
H49A H51B 2.8831 no .
H49A H52B 3.1332 no .
H49B H50A 2.5325 no .
H49B H50B 2.2460 no .
H50A H51A 2.6097 no .
H50A H51B 2.2814 no .
H50B H51A 2.2805 no .
H50B H51B 2.8601 no .
H50B H52A 3.0657 no .
H51A H52A 2.1836 no .
H51A H52B 2.6317 no .
H51B H52A 2.7661 no .
H51B H52B 2.1879 no .
H53A H54A 2.8457 no .
H53A H54B 2.3606 no .
H53B H54A 2.3427 no .
H53B H54B 2.8456 no .
H53C H54A 2.3556 no .
H53C H54B 2.3377 no .
H54A H55A 3.5457 no .
H54A H55B 2.7363 no .
H54A H56A 2.3137 no .
H54A H56B 3.2374 no .
H54B H55A 3.3657 no .
H54B H55B 2.2953 no .
H54B H56A 3.2279 no .
H55A H56A 2.8100 no .
H55A H56B 2.3086 no .
H55A H56C 2.2946 no .
H55B H56A 2.3124 no .
H55B H56B 2.8099 no .
H55B H56C 2.2911 no .
Ni1 H49B 3.2433 no .
Ni1 H49B 3.2433 no 2_566
Ni2 H55A 3.1485 no .
Ni2 H55A 3.1485 no 2_557
S1 H38 3.3691 no 2_556
S1 H42 3.5909 no 2_556
S2 H4B 3.0569 no 1_545
S2 H51A 3.3775 no 1_545
S2 H52A 3.1984 no 1_545
S2 H56B 3.0707 no .
F1 H12A 2.9843 no 1_655
F1 H53A 3.2462 no 2_657
F2 H4A 2.7427 no 1_545
F2 H4B 3.4476 no 1_545
F2 H5B 3.0260 no 1_545
F2 H6A 3.1867 no 2_556
F2 H7B 2.9806 no 2_556
F2 H16B 2.5724 no .
F2 H16C 3.5382 no .
F3 H10B 3.2597 no .
F3 H16A 3.1155 no .
F3 H16B 2.6430 no .
F3 H16C 3.5362 no .
F3 H53A 3.2861 no 2_657
F3 H53B 2.5745 no .
F3 H53C 2.9455 no 2_657
F4 H13A 3.1461 no 1_655
F4 H13B 3.3937 no 1_655
F5 H9A 3.3319 no 1_655
F5 H13B 2.9801 no 1_655
F5 H44 2.7442 no 1_655
F5 H52B 3.0857 no 1_655
F5 H54B 3.5643 no 2_657
F5 H55B 2.8601 no 2_657
F6 H8A 2.9979 no 1_655
F6 H8B 2.9875 no 1_655
F6 H8C 2.6999 no 1_655
F6 H52B 2.7156 no 1_655
F7 H12B 2.6509 no 1_665
F7 H14A 2.9011 no 1_665
F7 H15B 3.2462 no 1_665
F7 H51A 3.1597 no 1_655
F8 H51A 3.1901 no 1_655
F8 H56A 2.8054 no 2_657
F8 H56B 3.2079 no 1_665
F8 H56C 3.4837 no 1_665
F8 H56C 2.9109 no 2_657
F9 H11B 3.1382 no 2_667
F9 H12B 3.0458 no 1_665
F9 H14A 3.0852 no 1_665
F9 H55A 3.5112 no 1_665
F9 H56A 3.3339 no 2_657
F9 H56B 3.1260 no 1_665
F9 H56C 2.8653 no 1_665
F10 H16C 3.5837 no 2_657
F10 H46 3.2066 no 2_667
F11 H11A 3.1977 no .
F11 H12A 3.5259 no 2_557
F11 H53A 3.4805 no .
F11 H53B 2.8653 no 2_657
F11 H53C 2.8836 no 2_657
F11 H54A 3.0474 no 2_657
F12 H11A 2.9425 no .
F12 H11B 3.2544 no .
F12 H12A 3.5216 no 2_557
F12 H12B 3.3391 no 2_557
F12 H28 3.0821 no 2_667
F13 H1A 3.4665 no .
F13 H1B 3.2451 no .
F13 H8B 2.7535 no 2_556
F13 H8C 3.5077 no 2_556
F14 H8C 3.2995 no 1_655
F14 H8C 3.4573 no 2_556
F14 H49A 3.1233 no 1_655
F15 H1A 3.0753 no .
F15 H50A 3.0906 no 2_566
F15 H50B 2.8603 no 2_566
F16 H20 3.5711 no 1_565
F16 H50A 3.1729 no 1_655
F16 H50B 3.5579 no 1_655
F16 H51A 3.4060 no 1_655
F17 H3B 3.1453 no .
F17 H4A 3.0260 no .
F17 H6A 3.5931 no 2_566
F17 H20 3.5670 no 1_565
F18 H3B 3.2161 no .
F18 H4A 3.4896 no .
F18 H6A 2.9662 no 2_566
F18 H49A 2.6823 no 2_566
F18 H49B 2.9242 no 2_566
F19 H1B 3.0098 no 2_556
F19 H2A 3.2388 no .
F19 H2B 3.3941 no .
F19 H7A 3.2756 no .
F19 H7A 2.9516 no 2_556
F19 H7B 3.2457 no 2_556
F19 H8B 3.4374 no .
F20 H8B 2.7877 no .
F20 H9B 3.2738 no .
F21 H1B 2.9819 no 2_556
F21 H5B 2.8865 no 1_545
F21 H7A 3.4361 no 2_556
F21 H7B 2.7297 no 2_556
F21 H9B 3.0064 no .
F21 H10A 3.5966 no .
F21 H15A 2.9970 no .
F22 H11B 3.1114 no .
F22 H28 2.6197 no 2_667
F22 H56C 3.2245 no 2_557
F23 H3A 2.8938 no .
F23 H4B 2.9725 no .
F23 H16C 2.5483 no 1_565
F23 H52A 3.0137 no .
F24 H9A 3.4595 no .
F24 H52A 2.8830 no .
F24 H52B 3.3095 no .
F24 H55A 3.4334 no 2_557
F24 H55B 3.0045 no 2_557
F24 H56C 3.1208 no 2_557
F25 H3A 3.3406 no .
F25 H4B 3.5203 no .
F25 H16C 3.4589 no 1_565
F25 H52A 2.2693 no .
F25 H52B 3.1267 no .
F26 H16C 2.8124 no 1_565
F26 H28 2.5914 no 2_667
F27 H9A 2.9518 no .
F27 H11B 3.0544 no .
F27 H55A 2.8283 no 2_557
F27 H55B 3.0172 no 2_557
F27 H56C 2.7173 no 2_557
F28 H3B 2.7144 no .
F28 H4A 2.5802 no .
F28 H6A 2.8809 no 2_566
F29 H20 3.4656 no 1_565
F29 H51A 3.5873 no 1_655
F30 H49A 2.8802 no 2_566
F30 H49B 3.4215 no 2_566
F30 H50A 3.0384 no 1_655
F31 H8B 3.1889 no 2_556
F31 H8C 3.3524 no 1_655
F31 H8C 3.0718 no 2_556
F31 H49A 3.5812 no 1_655
F32 H16A 3.3107 no 2_657
F32 H16C 2.9989 no 2_657
F32 H53B 2.9337 no 2_657
F32 H53C 3.3011 no 2_657
F32 H54A 2.8454 no 2_657
F33 H34 3.4684 no 2_667
F33 H46 2.8754 no 2_667
F34 H11A 2.7305 no .
F34 H11B 3.2527 no .
F34 H12A 3.3244 no 2_557
F34 H12B 3.3324 no 2_557
F34 H28 3.4976 no 2_667
F35 H1A 2.9953 no .
F35 H1B 2.9207 no .
F35 H2A 3.5928 no .
F35 H8B 3.3116 no 2_556
F36 H49A 3.3466 no 1_655
F36 H50A 3.5278 no 1_655
F36 H50A 3.0557 no 2_566
F36 H50B 3.2524 no 2_566
F37 H13B 3.4949 no 1_655
F37 H44 2.7258 no 1_655
F37 H52B 2.6386 no 1_655
F37 H55B 3.1925 no 2_657
F38 H9B 3.4198 no 1_655
F38 H13A 2.8244 no 1_655
F38 H13B 2.9440 no 1_655
F38 H44 3.5792 no 1_655
F39 H8A 3.3282 no 1_655
F39 H8B 3.0855 no 1_655
F39 H8C 2.7606 no 1_655
F39 H8C 3.5286 no 2_556
F39 H52B 3.3064 no 1_655
O1 H2 2.0904 no .
O1 H2B 3.3751 no .
O1 H4B 3.5567 no .
O1 H5A 3.3181 no .
O1 H6B 2.6335 no .
O1 H8A 2.7658 no .
O2 H4 2.0977 no 2_557
O2 H12A 3.4618 no 2_557
O2 H13B 2.9551 no 2_557
O2 H14B 2.7543 no .
O2 H16A 2.9198 no .
N2 H49B 3.3527 no .
N4 H53A 3.1451 no 2_557
N4 H55A 3.5166 no 2_557
C1 H49B 3.5976 no 2_566
C4 H16B 3.3535 no 1_565
C5 H16B 3.5998 no 1_565
C5 H49B 3.4379 no .
C5 H50B 3.5619 no .
C6 H49B 3.4776 no .
C7 H42 3.4434 no 2_556
C8 H49A 3.5732 no .
C9 H44 3.5598 no .
C9 H55A 3.4395 no 2_557
C11 H53A 3.4854 no .
C12 H53A 3.1745 no 2_557
C13 H20 3.5896 no 1_455
C13 H55A 3.5434 no 2_557
C14 H55A 3.3675 no .
C14 H56B 3.1888 no .
C16 H4B 2.9607 no 1_545
C16 H56B 3.0769 no .
C17 H54B 3.2442 no 2_657
C18 H53C 3.2740 no 2_657
C18 H54B 3.2374 no 2_657
C19 H53A 3.4700 no 2_657
C19 H53C 3.3264 no 2_657
C19 H54B 3.1913 no 2_657
C20 H54B 3.1275 no 2_657
C21 H54B 3.0663 no 2_657
C22 H54B 3.1099 no 2_657
C23 H16B 3.1519 no .
C23 H53A 3.4973 no 2_657
C23 H53C 3.5195 no 2_657
C24 H13B 3.5647 no 1_655
C24 H52B 3.4435 no 1_655
C25 H54A 3.4924 no 2_657
C26 H53C 3.5182 no 2_657
C26 H54A 3.0890 no 2_657
C27 H54A 2.8314 no 2_657
C28 H54A 3.0068 no 2_657
C28 H56A 3.0358 no 2_657
C29 H54A 3.3602 no 2_657
C29 H56A 3.0254 no 2_657
C30 H54A 3.5474 no 2_657
C31 H54A 3.3864 no 2_657
C32 H12B 3.4572 no 1_665
C32 H14A 3.4775 no 1_665
C32 H56A 3.1516 no 2_657
C33 H2A 3.5423 no .
C33 H51B 3.2546 no 1_655
C34 H3B 3.1633 no .
C34 H51B 3.2795 no 1_655
C35 H3B 2.8517 no .
C35 H50A 3.2736 no 1_655
C35 H51B 3.2268 no 1_655
C36 H1A 3.2596 no .
C36 H3B 3.1941 no .
C36 H49B 3.5578 no 2_566
C36 H50A 2.8769 no 1_655
C36 H51B 3.1543 no 1_655
C37 H1A 3.3538 no .
C37 H2A 3.4475 no .
C37 H50A 3.5117 no 1_655
C37 H51B 3.1110 no 1_655
C38 H2A 3.2919 no .
C38 H51B 3.1501 no 1_655
C39 H3B 3.2433 no .
C39 H50A 3.5164 no 1_655
C40 H1A 3.4953 no .
C41 H2A 3.5348 no .
C41 H10A 3.2768 no .
C42 H2A 3.1265 no .
C42 H10A 3.1435 no .
C43 H2A 3.1922 no .
C43 H2B 3.5053 no .
C43 H9B 3.3448 no .
C43 H10A 3.0590 no .
C44 H2B 3.5522 no .
C44 H3A 3.4379 no .
C44 H9A 3.2820 no .
C44 H9B 3.2565 no .
C44 H10A 3.0995 no .
C45 H3A 3.0747 no .
C45 H10A 3.1981 no .
C46 H3A 3.2011 no .
C46 H10A 3.2783 no .
C47 H1B 3.5799 no 2_556
C47 H7B 3.5055 no 2_556
C47 H9B 3.3649 no .
C48 H3A 3.5123 no .
C48 H52A 3.4944 no .
C49 H2 2.9293 no .
C49 H5A 3.1991 no .
C49 H6A 3.5930 no .
C49 H6B 3.0222 no .
C49 H8A 3.1999 no .
C49 H36 3.2895 no 2_566
C50 H5A 3.2861 no .
C50 H36 3.2818 no 2_566
C51 H22 3.5988 no 1_455
C51 H30 3.3844 no 1_455
C52 H2 3.0799 no .
C52 H8A 3.4402 no .
C53 H4 2.9873 no 2_557
C53 H12A 3.3623 no 2_557
C53 H53B 3.5047 no 2_657
C53 H53C 3.3710 no 2_657
C54 H4 3.0130 no 2_557
C54 H16A 3.4344 no .
C55 H4 3.0950 no 2_557
C55 H9A 3.3547 no 2_557
C55 H13B 3.0920 no 2_557
C55 H14A 3.4601 no .
C55 H14B 3.1633 no .
C55 H16A 3.5313 no .
C56 H14A 3.4665 no .
C56 H14B 3.4225 no .
C56 H16A 3.2124 no .
H1A F13 3.4665 no .
H1A F15 3.0753 no .
H1A F35 2.9953 no .
H1A C36 3.2596 no .
H1A C37 3.3538 no .
H1A C40 3.4953 no .
H1A H36 3.2265 no .
H1A H49B 2.7728 no 2_566
H1A H50B 3.4490 no 2_566
H1B F13 3.2451 no .
H1B F19 3.0098 no 2_556
H1B F21 2.9819 no 2_556
H1B F35 2.9207 no .
H1B C47 3.5799 no 2_556
H2 O1 2.0904 no .
H2 C49 2.9293 no .
H2 C52 3.0799 no .
H2 H49B 2.7465 no .
H2 H52A 2.9768 no .
H2A F19 3.2388 no .
H2A F35 3.5928 no .
H2A C33 3.5423 no .
H2A C37 3.4475 no .
H2A C38 3.2919 no .
H2A C41 3.5348 no .
H2A C42 3.1265 no .
H2A C43 3.1922 no .
H2A H38 3.5409 no .
H2A H42 3.3508 no .
H2B F19 3.3941 no .
H2B O1 3.3751 no .
H2B C43 3.5053 no .
H2B C44 3.5522 no .
H3A F23 2.8938 no .
H3A F25 3.3406 no .
H3A C44 3.4379 no .
H3A C45 3.0747 no .
H3A C46 3.2011 no .
H3A C48 3.5123 no .
H3A H46 3.4726 no .
H3B F17 3.1453 no .
H3B F18 3.2161 no .
H3B F28 2.7144 no .
H3B C34 3.1633 no .
H3B C35 2.8517 no .
H3B C36 3.1941 no .
H3B C39 3.2433 no .
H3B H34 3.4524 no .
H3B H36 3.5310 no .
H3B H49B 3.5527 no 2_566
H4 O2 2.0977 no 2_557
H4 C53 2.9873 no 2_557
H4 C54 3.0130 no 2_557
H4 C55 3.0950 no 2_557
H4 H53A 2.5170 no 2_557
H4 H53B 3.0404 no 2_557
H4 H54B 3.4484 no 2_557
H4 H55A 2.9708 no 2_557
H4A F2 2.7427 no 1_565
H4A F17 3.0260 no .
H4A F18 3.4896 no .
H4A F28 2.5802 no .
H4A H16B 3.3657 no 1_565
H4B S2 3.0569 no 1_565
H4B F2 3.4476 no 1_565
H4B F23 2.9725 no .
H4B F25 3.5203 no .
H4B O1 3.5567 no .
H4B C16 2.9607 no 1_565
H4B H16B 2.7276 no 1_565
H4B H16C 2.7698 no 1_565
H4B H52A 3.2366 no .
H5A O1 3.3181 no .
H5A C49 3.1991 no .
H5A C50 3.2861 no .
H5A H49B 2.6762 no .
H5A H50B 2.5813 no .
H5B F2 3.0260 no 1_565
H5B F21 2.8865 no 1_565
H5B H15A 3.3518 no 1_565
H5B H16B 3.0301 no 1_565
H6A F2 3.1867 no 2_556
H6A F17 3.5931 no 2_566
H6A F18 2.9662 no 2_566
H6A F28 2.8809 no 2_566
H6A C49 3.5930 no .
H6A H49A 3.3682 no .
H6A H49B 3.1878 no .
H6B O1 2.6335 no .
H6B C49 3.0222 no .
H6B H49A 3.0125 no .
H6B H49B 2.8971 no .
H7A F19 3.2756 no .
H7A F19 2.9516 no 2_556
H7A F21 3.4361 no 2_556
H7A H42 3.4450 no 2_556
H7B F2 2.9806 no 2_556
H7B F19 3.2457 no 2_556
H7B F21 2.7297 no 2_556
H7B C47 3.5055 no 2_556
H7B H42 2.8945 no 2_556
H8A F6 2.9979 no 1_455
H8A F39 3.3282 no 1_455
H8A O1 2.7658 no .
H8A C49 3.1999 no .
H8A C52 3.4402 no .
H8A H49A 2.7179 no .
H8A H52B 3.0786 no .
H8B F6 2.9875 no 1_455
H8B F13 2.7535 no 2_556
H8B F19 3.4374 no .
H8B F20 2.7877 no .
H8B F31 3.1889 no 2_556
H8B F35 3.3116 no 2_556
H8B F39 3.0855 no 1_455
H8C F6 2.6999 no 1_455
H8C F13 3.5077 no 2_556
H8C F14 3.2995 no 1_455
H8C F14 3.4573 no 2_556
H8C F31 3.3524 no 1_455
H8C F31 3.0718 no 2_556
H8C F39 2.7606 no 1_455
H8C F39 3.5286 no 2_556
H8C H8C 3.1502 no 2_456
H9A F5 3.3319 no 1_455
H9A F24 3.4595 no .
H9A F27 2.9518 no .
H9A C44 3.2820 no .
H9A C55 3.3547 no 2_557
H9A H44 3.1084 no .
H9A H55A 2.5984 no 2_557
H9A H55B 3.2561 no 2_557
H9B F20 3.2738 no .
H9B F21 3.0064 no .
H9B F38 3.4198 no 1_455
H9B C43 3.3448 no .
H9B C44 3.2565 no .
H9B C47 3.3649 no .
H9B H44 3.1499 no .
H10A F21 3.5966 no .
H10A C41 3.2768 no .
H10A C42 3.1435 no .
H10A C43 3.0590 no .
H10A C44 3.0995 no .
H10A C45 3.1981 no .
H10A C46 3.2783 no .
H10A H18 2.9753 no .
H10A H26 3.4018 no .
H10A H44 3.5808 no .
H10B F3 3.2597 no .
H10B H18 3.5207 no .
H10B H53B 3.3746 no .
H11A F11 3.1977 no .
H11A F12 2.9425 no .
H11A F34 2.7305 no .
H11A H26 2.9045 no .
H11A H53A 2.9246 no .
H11A H53B 3.4090 no .
H11B F9 3.1382 no 2_667
H11B F12 3.2544 no .
H11B F22 3.1114 no .
H11B F27 3.0544 no .
H11B F34 3.2527 no .
H11B H26 3.5813 no .
H11B H55A 3.2186 no 2_557
H12A F1 2.9843 no 1_455
H12A F11 3.5259 no 2_557
H12A F12 3.5216 no 2_557
H12A F34 3.3244 no 2_557
H12A O2 3.4618 no 2_557
H12A C53 3.3623 no 2_557
H12A H20 3.2560 no 1_455
H12A H53A 2.4505 no 2_557
H12B F7 2.6509 no 1_445
H12B F9 3.0458 no 1_445
H12B F12 3.3391 no 2_557
H12B F34 3.3324 no 2_557
H12B C32 3.4572 no 1_445
H13A F4 3.1461 no 1_455
H13A F38 2.8244 no 1_455
H13A H20 3.1292 no 1_455
H13B F4 3.3937 no 1_455
H13B F5 2.9801 no 1_455
H13B F37 3.4949 no 1_455
H13B F38 2.9440 no 1_455
H13B O2 2.9551 no 2_557
H13B C24 3.5647 no 1_455
H13B C55 3.0920 no 2_557
H13B H20 3.3329 no 1_455
H13B H54B 3.3254 no 2_557
H13B H55A 2.8180 no 2_557
H13B H55B 2.9503 no 2_557
H14A F7 2.9011 no 1_445
H14A F9 3.0852 no 1_445
H14A C32 3.4775 no 1_445
H14A C55 3.4601 no .
H14A C56 3.4665 no .
H14A H55A 2.9195 no .
H14A H56B 2.7649 no .
H14B O2 2.7543 no .
H14B C55 3.1633 no .
H14B C56 3.4225 no .
H14B H55A 2.9399 no .
H14B H56B 2.7770 no .
H15A F21 2.9970 no .
H15A H5B 3.3518 no 1_545
H15B F7 3.2462 no 1_445
H15B H50B 3.4565 no 1_545
H15B H51A 3.4971 no 1_545
H16A F3 3.1155 no .
H16A F32 3.3107 no 2_657
H16A O2 2.9198 no .
H16A C54 3.4344 no .
H16A C55 3.5313 no .
H16A C56 3.2124 no .
H16A H53B 3.0073 no .
H16A H54A 3.2233 no .
H16A H56A 3.2509 no .
H16A H56B 2.5546 no .
H16B F2 2.5724 no .
H16B F3 2.6430 no .
H16B C4 3.3535 no 1_545
H16B C5 3.5998 no 1_545
H16B C23 3.1519 no .
H16B H4A 3.3657 no 1_545
H16B H4B 2.7276 no 1_545
H16B H5B 3.0301 no 1_545
H16C F2 3.5382 no .
H16C F3 3.5362 no .
H16C F10 3.5837 no 2_657
H16C F23 2.5483 no 1_545
H16C F25 3.4589 no 1_545
H16C F26 2.8124 no 1_545
H16C F32 2.9989 no 2_657
H16C H4B 2.7698 no 1_545
H16C H56B 3.2587 no .
H18 H10A 2.9753 no .
H18 H10B 3.5207 no .
H18 H53C 3.2395 no 2_657
H20 F16 3.5711 no 1_545
H20 F17 3.5670 no 1_545
H20 F29 3.4656 no 1_545
H20 C13 3.5896 no 1_655
H20 H12A 3.2560 no 1_655
H20 H13A 3.1292 no 1_655
H20 H13B 3.3329 no 1_655
H22 C51 3.5988 no 1_655
H22 H51B 2.8406 no 1_655
H22 H52B 3.0975 no 1_655
H22 H54B 3.5945 no 2_657
H26 H10A 3.4018 no .
H26 H11A 2.9045 no .
H26 H11B 3.5813 no .
H26 H53C 3.2977 no 2_657
H26 H54A 3.5244 no 2_657
H28 F12 3.0821 no 2_667
H28 F22 2.6197 no 2_667
H28 F26 2.5914 no 2_667
H28 F34 3.4976 no 2_667
H28 H46 3.5662 no 2_667
H28 H54A 3.4194 no 2_657
H28 H56A 3.0268 no 2_657
H30 C51 3.3844 no 1_655
H30 H51A 2.8852 no 1_655
H30 H51B 2.9996 no 1_655
H34 F33 3.4684 no 2_667
H34 H3B 3.4524 no .
H36 C49 3.2895 no 2_566
H36 C50 3.2818 no 2_566
H36 H1A 3.2265 no .
H36 H3B 3.5310 no .
H36 H49A 3.2409 no 2_566
H36 H49B 2.8964 no 2_566
H36 H50A 2.7216 no 1_655
H36 H50A 2.7769 no 2_566
H36 H50B 3.3816 no 2_566
H38 S1 3.3691 no 2_556
H38 H2A 3.5409 no .
H42 S1 3.5909 no 2_556
H42 C7 3.4434 no 2_556
H42 H2A 3.3508 no .
H42 H7A 3.4450 no 2_556
H42 H7B 2.8945 no 2_556
H44 F5 2.7442 no 1_455
H44 F37 2.7258 no 1_455
H44 F38 3.5792 no 1_455
H44 C9 3.5598 no .
H44 H9A 3.1084 no .
H44 H9B 3.1499 no .
H44 H10A 3.5808 no .
H44 H52B 3.4461 no .
H46 F10 3.2066 no 2_667
H46 F33 2.8754 no 2_667
H46 H3A 3.4726 no .
H46 H28 3.5662 no 2_667
H49A F14 3.1233 no 1_455
H49A F18 2.6823 no 2_566
H49A F30 2.8802 no 2_566
H49A F31 3.5812 no 1_455
H49A F36 3.3466 no 1_455
H49A C8 3.5732 no .
H49A H6A 3.3682 no .
H49A H6B 3.0125 no .
H49A H8A 2.7179 no .
H49A H36 3.2409 no 2_566
H49B Ni1 3.2433 no .
H49B F18 2.9242 no 2_566
H49B F30 3.4215 no 2_566
H49B N2 3.3527 no .
H49B C1 3.5976 no 2_566
H49B C5 3.4379 no .
H49B C6 3.4776 no .
H49B C36 3.5578 no 2_566
H49B H1A 2.7728 no 2_566
H49B H2 2.7465 no .
H49B H3B 3.5527 no 2_566
H49B H5A 2.6762 no .
H49B H6A 3.1878 no .
H49B H6B 2.8971 no .
H49B H36 2.8964 no 2_566
H50A F15 3.0906 no 2_566
H50A F16 3.1729 no 1_455
H50A F30 3.0384 no 1_455
H50A F36 3.5278 no 1_455
H50A F36 3.0557 no 2_566
H50A C35 3.2736 no 1_455
H50A C36 2.8769 no 1_455
H50A C37 3.5117 no 1_455
H50A C39 3.5164 no 1_455
H50A H36 2.7216 no 1_455
H50A H36 2.7769 no 2_566
H50B F15 2.8603 no 2_566
H50B F16 3.5579 no 1_455
H50B F36 3.2524 no 2_566
H50B C5 3.5619 no .
H50B H1A 3.4490 no 2_566
H50B H5A 2.5813 no .
H50B H15B 3.4565 no 1_565
H50B H36 3.3816 no 2_566
H51A S2 3.3775 no 1_565
H51A F7 3.1597 no 1_455
H51A F8 3.1901 no 1_455
H51A F16 3.4060 no 1_455
H51A F29 3.5873 no 1_455
H51A H15B 3.4971 no 1_565
H51A H30 2.8852 no 1_455
H51B C33 3.2546 no 1_455
H51B C34 3.2795 no 1_455
H51B C35 3.2268 no 1_455
H51B C36 3.1543 no 1_455
H51B C37 3.1110 no 1_455
H51B C38 3.1501 no 1_455
H51B H22 2.8406 no 1_455
H51B H30 2.9996 no 1_455
H52A S2 3.1984 no 1_565
H52A F23 3.0137 no .
H52A F24 2.8830 no .
H52A F25 2.2693 no .
H52A C48 3.4944 no .
H52A H2 2.9768 no .
H52A H4B 3.2366 no .
H52B F5 3.0857 no 1_455
H52B F6 2.7156 no 1_455
H52B F24 3.3095 no .
H52B F25 3.1267 no .
H52B F37 2.6386 no 1_455
H52B F39 3.3064 no 1_455
H52B C24 3.4435 no 1_455
H52B H8A 3.0786 no .
H52B H22 3.0975 no 1_455
H52B H44 3.4461 no .
H53A F1 3.2462 no 2_657
H53A F3 3.2861 no 2_657
H53A F11 3.4805 no .
H53A N4 3.1451 no 2_557
H53A C11 3.4854 no .
H53A C12 3.1745 no 2_557
H53A C19 3.4700 no 2_657
H53A C23 3.4973 no 2_657
H53A H4 2.5170 no 2_557
H53A H11A 2.9246 no .
H53A H12A 2.4505 no 2_557
H53A H53B 3.4241 no 2_657
H53A H53C 3.2871 no 2_657
H53B F3 2.5745 no .
H53B F11 2.8653 no 2_657
H53B F32 2.9337 no 2_657
H53B C53 3.5047 no 2_657
H53B H4 3.0404 no 2_557
H53B H10B 3.3746 no .
H53B H11A 3.4090 no .
H53B H16A 3.0073 no .
H53B H53A 3.4241 no 2_657
H53B H53B 3.5349 no 2_657
H53B H53C 3.0026 no 2_657
H53C F3 2.9455 no 2_657
H53C F11 2.8836 no 2_657
H53C F32 3.3011 no 2_657
H53C C18 3.2740 no 2_657
H53C C19 3.3264 no 2_657
H53C C23 3.5195 no 2_657
H53C C26 3.5182 no 2_657
H53C C53 3.3710 no 2_657
H53C H18 3.2395 no 2_657
H53C H26 3.2977 no 2_657
H53C H53A 3.2871 no 2_657
H53C H53B 3.0026 no 2_657
H53C H53C 3.2646 no 2_657
H54A F11 3.0474 no 2_657
H54A F32 2.8454 no 2_657
H54A C25 3.4924 no 2_657
H54A C26 3.0890 no 2_657
H54A C27 2.8314 no 2_657
H54A C28 3.0068 no 2_657
H54A C29 3.3602 no 2_657
H54A C30 3.5474 no 2_657
H54A C31 3.3864 no 2_657
H54A H16A 3.2233 no .
H54A H26 3.5244 no 2_657
H54A H28 3.4194 no 2_657
H54B F5 3.5643 no 2_657
H54B C17 3.2442 no 2_657
H54B C18 3.2374 no 2_657
H54B C19 3.1913 no 2_657
H54B C20 3.1275 no 2_657
H54B C21 3.0663 no 2_657
H54B C22 3.1099 no 2_657
H54B H4 3.4484 no 2_557
H54B H13B 3.3254 no 2_557
H54B H22 3.5945 no 2_657
H55A Ni2 3.1485 no .
H55A F9 3.5112 no 1_445
H55A F24 3.4334 no 2_557
H55A F27 2.8283 no 2_557
H55A N4 3.5166 no 2_557
H55A C9 3.4395 no 2_557
H55A C13 3.5434 no 2_557
H55A C14 3.3675 no .
H55A H4 2.9708 no 2_557
H55A H9A 2.5984 no 2_557
H55A H11B 3.2186 no 2_557
H55A H13B 2.8180 no 2_557
H55A H14A 2.9195 no .
H55A H14B 2.9399 no .
H55B F5 2.8601 no 2_657
H55B F24 3.0045 no 2_557
H55B F27 3.0172 no 2_557
H55B F37 3.1925 no 2_657
H55B H9A 3.2561 no 2_557
H55B H13B 2.9503 no 2_557
H56A F8 2.8054 no 2_657
H56A F9 3.3339 no 2_657
H56A C28 3.0358 no 2_657
H56A C29 3.0254 no 2_657
H56A C32 3.1516 no 2_657
H56A H16A 3.2509 no .
H56A H28 3.0268 no 2_657
H56B S2 3.0707 no .
H56B F8 3.2079 no 1_445
H56B F9 3.1260 no 1_445
H56B C14 3.1888 no .
H56B C16 3.0769 no .
H56B H14A 2.7649 no .
H56B H14B 2.7770 no .
H56B H16A 2.5546 no .
H56B H16C 3.2587 no .
H56C F8 3.4837 no 1_445
H56C F8 2.9109 no 2_657
H56C F9 2.8653 no 1_445
H56C F22 3.2245 no 2_557
H56C F24 3.1208 no 2_557
H56C F27 2.7173 no 2_557
H56C H56C 3.1890 no 2_547
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 O1 . 3.010(7) 0.930 2.090 169.5 no
N4 H4 O2 2_557 2.985(7) 0.930 2.098 159.0 no
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Ni1 N2 C3 44.6(3) no . . .
N1 Ni1 N2 C4 170.5(3) no . . .
N2 Ni1 N1 C1 -45.0(3) no . . .
N2 Ni1 N1 C5 -162.2(3) no . . 2_566
N2 Ni1 N1 C6 79.1(3) no . . .
N1 Ni1 N2 C3 135.4(3) no . 2_566 2_566
N1 Ni1 N2 C4 9.5(3) no . 2_566 2_566
N2 Ni1 N1 C1 135.0(3) no 2_566 . .
N2 Ni1 N1 C5 17.8(3) no 2_566 . 2_566
N2 Ni1 N1 C6 -100.9(3) no 2_566 . .
N1 Ni1 N2 C3 -135.4(3) no 2_566 . .
N1 Ni1 N2 C4 -9.5(3) no 2_566 . .
N2 Ni1 N1 C1 -135.0(3) no . 2_566 2_566
N2 Ni1 N1 C5 -17.8(3) no . 2_566 .
N2 Ni1 N1 C6 100.9(3) no . 2_566 2_566
N1 Ni1 N2 C3 -44.6(3) no 2_566 2_566 2_566
N1 Ni1 N2 C4 -170.5(3) no 2_566 2_566 2_566
N2 Ni1 N1 C1 45.0(3) no 2_566 2_566 2_566
N2 Ni1 N1 C5 162.2(3) no 2_566 2_566 .
N2 Ni1 N1 C6 -79.1(3) no 2_566 2_566 2_566
N3 Ni2 N4 C11 136.7(3) no . . 2_557
N3 Ni2 N4 C12 9.4(3) no . . .
N4 Ni2 N3 C9 136.1(3) no . . .
N4 Ni2 N3 C13 18.1(3) no . . .
N4 Ni2 N3 C14 -100.7(3) no . . .
N3 Ni2 N4 C11 43.3(3) no . 2_557 .
N3 Ni2 N4 C12 170.6(3) no . 2_557 2_557
N4 Ni2 N3 C9 -43.9(3) no 2_557 . .
N4 Ni2 N3 C13 -161.9(3) no 2_557 . .
N4 Ni2 N3 C14 79.3(3) no 2_557 . .
N3 Ni2 N4 C11 -43.3(3) no 2_557 . 2_557
N3 Ni2 N4 C12 -170.6(3) no 2_557 . .
N4 Ni2 N3 C9 43.9(3) no . 2_557 2_557
N4 Ni2 N3 C13 161.9(3) no . 2_557 2_557
N4 Ni2 N3 C14 -79.3(3) no . 2_557 2_557
N3 Ni2 N4 C11 -136.7(3) no 2_557 2_557 .
N3 Ni2 N4 C12 -9.4(3) no 2_557 2_557 2_557
N4 Ni2 N3 C9 -136.1(3) no 2_557 2_557 2_557
N4 Ni2 N3 C13 -18.1(3) no 2_557 2_557 2_557
N4 Ni2 N3 C14 100.7(3) no 2_557 2_557 2_557
C8 S1 C7 C6 -72.7(5) no . . .
C16 S2 C15 C14 -70.7(5) no . . .
F38 F4 F39 F6 14(11) no . . .
F38 F4 F39 C24 -35(7) no . . .
F39 F4 F38 F5 8(10) no . . .
F39 F4 F38 C24 24(5) no . . .
F38 F4 C24 F5 19(6) no . . .
F38 F4 C24 F6 132(6) no . . .
F38 F4 C24 F37 40(6) no . . .
F38 F4 C24 F38 0(6) no . . .
F38 F4 C24 F39 147(6) no . . .
F38 F4 C24 C21 -103(6) no . . .
C24 F4 F38 F5 -17(6) no . . .
C24 F4 F38 C24 0.0(4) no . . .
F39 F4 C24 F5 -129(3) no . . .
F39 F4 C24 F6 -16(3) no . . .
F39 F4 C24 F37 -107(3) no . . .
F39 F4 C24 F38 -147(4) no . . .
F39 F4 C24 F39 0(3) no . . .
F39 F4 C24 C21 110(3) no . . .
C24 F4 F39 F6 49(7) no . . .
C24 F4 F39 C24 -0.0(4) no . . .
F37 F5 F38 F4 -21(10) no . . .
F37 F5 F38 C24 -43(5) no . . .
F38 F5 F37 F6 18(9) no . . .
F38 F5 F37 C24 32(3) no . . .
F37 F5 C24 F4 126(5) no . . .
F37 F5 C24 F6 12(5) no . . .
F37 F5 C24 F37 0(5) no . . .
F37 F5 C24 F38 133(5) no . . .
F37 F5 C24 F39 28(6) no . . .
F37 F5 C24 C21 -111(5) no . . .
C24 F5 F37 F6 -14(6) no . . .
C24 F5 F37 C24 0.0(4) no . . .
F38 F5 C24 F4 -7(2) no . . .
F38 F5 C24 F6 -121(3) no . . .
F38 F5 C24 F37 -133(3) no . . .
F38 F5 C24 F38 0(2) no . . .
F38 F5 C24 F39 -105(3) no . . .
F38 F5 C24 C21 116(3) no . . .
C24 F5 F38 F4 22(7) no . . .
C24 F5 F38 C24 0.0(5) no . . .
F37 F6 F39 F4 -18(9) no . . .
F37 F6 F39 C24 18(5) no . . .
F39 F6 F37 F5 -3(11) no . . .
F39 F6 F37 C24 -22(6) no . . .
F37 F6 C24 F4 -118.6(19) no . . .
F37 F6 C24 F5 -4.9(18) no . . .
F37 F6 C24 F37 0.0(18) no . . .
F37 F6 C24 F38 -99.1(19) no . . .
F37 F6 C24 F39 -156(3) no . . .
F37 F6 C24 C21 116.4(19) no . . .
C24 F6 F37 F5 19(8) no . . .
C24 F6 F37 C24 0.0(5) no . . .
F39 F6 C24 F4 37(6) no . . .
F39 F6 C24 F5 151(6) no . . .
F39 F6 C24 F37 156(6) no . . .
F39 F6 C24 F38 57(7) no . . .
F39 F6 C24 F39 0(6) no . . .
F39 F6 C24 C21 -87(6) no . . .
C24 F6 F39 F4 -35(5) no . . .
C24 F6 F39 C24 0.0(4) no . . .
F32 F10 C31 F11 27.4(10) no . . .
F32 F10 C31 F12 128.6(9) no . . .
F32 F10 C31 F32 0.0(7) no . . .
F32 F10 C31 F34 113.2(11) no . . .
F32 F10 C31 C27 -108.6(12) no . . .
C31 F10 F32 F11 -39.5(14) no . . .
C31 F10 F32 C31 0.0(5) no . . .
F33 F10 C31 F11 -169(5) no . . .
F33 F10 C31 F12 -68(6) no . . .
F33 F10 C31 F32 164(6) no . . .
F33 F10 C31 F34 -83(5) no . . .
F33 F10 C31 C27 55(6) no . . .
C31 F10 F33 C31 0.0(5) no . . .
F32 F11 F34 F12 -0(9) no . . .
F32 F11 F34 C31 26.6(19) no . . .
F34 F11 F32 F10 8(2) no . . .
F34 F11 F32 C31 -20.7(14) no . . .
F32 F11 C31 F10 -45.4(17) no . . .
F32 F11 C31 F12 -151.1(15) no . . .
F32 F11 C31 F32 0.0(11) no . . .
F32 F11 C31 F33 -49(2) no . . .
F32 F11 C31 F34 -154.8(16) no . . .
F32 F11 C31 C27 93.7(15) no . . .
C31 F11 F32 F10 28.4(9) no . . .
C31 F11 F32 C31 0.0(4) no . . .
F34 F11 C31 F10 109.4(12) no . . .
F34 F11 C31 F12 3.6(9) no . . .
F34 F11 C31 F32 154.8(14) no . . .
F34 F11 C31 F33 105.6(13) no . . .
F34 F11 C31 F34 0.0(9) no . . .
F34 F11 C31 C27 -111.5(11) no . . .
C31 F11 F34 F12 -27(7) no . . .
C31 F11 F34 C31 0.0(4) no . . .
F34 F12 C31 F10 -126(4) no . . .
F34 F12 C31 F11 -12(5) no . . .
F34 F12 C31 F32 -35(5) no . . .
F34 F12 C31 F33 -141(4) no . . .
F34 F12 C31 C27 105(4) no . . .
C31 F12 F34 F11 22(9) no . . .
C31 F12 F34 C31 -0.0(3) no . . .
F31 F13 F35 F15 -2(6) no . . .
F31 F13 F35 C40 -25(3) no . . .
F35 F13 F31 F14 -1(7) no . . .
F35 F13 F31 C40 33(4) no . . .
F31 F13 C40 F14 10.2(16) no . . .
F31 F13 C40 F15 126.7(17) no . . .
F31 F13 C40 F31 0.0(16) no . . .
F31 F13 C40 F35 145(2) no . . .
F31 F13 C40 F36 97.8(19) no . . .
F31 F13 C40 C37 -112.4(17) no . . .
C40 F13 F31 F14 -33(5) no . . .
C40 F13 F31 C40 0.0(4) no . . .
F35 F13 C40 F14 -135(4) no . . .
F35 F13 C40 F15 -19(4) no . . .
F35 F13 C40 F31 -145(4) no . . .
F35 F13 C40 F35 -0(4) no . . .
F35 F13 C40 F36 -47(4) no . . .
F35 F13 C40 C37 102(4) no . . .
C40 F13 F35 F15 23(4) no . . .
C40 F13 F35 C40 0.0(4) no . . .
F31 F14 F36 F15 -6(6) no . . .
F31 F14 F36 C40 26(6) no . . .
F36 F14 F31 F13 4(8) no . . .
F36 F14 F31 C40 -21(4) no . . .
F31 F14 C40 F13 -27(4) no . . .
F31 F14 C40 F15 -136(4) no . . .
F31 F14 C40 F31 0(4) no . . .
F31 F14 C40 F35 -50(5) no . . .
F31 F14 C40 F36 -157(4) no . . .
F31 F14 C40 C37 96(4) no . . .
C40 F14 F31 F13 25(4) no . . .
C40 F14 F31 C40 0.0(3) no . . .
F36 F14 C40 F13 130.6(10) no . . .
F36 F14 C40 F15 21.0(10) no . . .
F36 F14 C40 F31 157(3) no . . .
F36 F14 C40 F35 107.0(13) no . . .
F36 F14 C40 F36 0.0(9) no . . .
F36 F14 C40 C37 -107.1(11) no . . .
C40 F14 F36 F15 -31.1(18) no . . .
C40 F14 F36 C40 0.0(3) no . . .
F35 F15 F36 F14 3(3) no . . .
F35 F15 F36 C40 -22.2(19) no . . .
F36 F15 F35 F13 0(7) no . . .
F36 F15 F35 C40 28(3) no . . .
F35 F15 C40 F13 9.0(17) no . . .
F35 F15 C40 F14 120.9(17) no . . .
F35 F15 C40 F31 101.1(18) no . . .
F35 F15 C40 F35 0.0(16) no . . .
F35 F15 C40 F36 154.5(19) no . . .
F35 F15 C40 C37 -111.3(18) no . . .
C40 F15 F35 F13 -28(5) no . . .
C40 F15 F35 C40 0.0(5) no . . .
F36 F15 C40 F13 -145.5(18) no . . .
F36 F15 C40 F14 -33.6(19) no . . .
F36 F15 C40 F31 -53(2) no . . .
F36 F15 C40 F35 -154.5(19) no . . .
F36 F15 C40 F36 0.0(16) no . . .
F36 F15 C40 C37 94.2(19) no . . .
C40 F15 F36 F14 25.2(13) no . . .
C40 F15 F36 C40 0.0(3) no . . .
F29 F16 F30 F18 6(5) no . . .
F29 F16 F30 C39 -26(4) no . . .
F30 F16 F29 F17 -5(6) no . . .
F30 F16 F29 C39 21(4) no . . .
F29 F16 C39 F17 27(4) no . . .
F29 F16 C39 F18 134(4) no . . .
F29 F16 C39 F28 57(4) no . . .
F29 F16 C39 F29 0(3) no . . .
F29 F16 C39 F30 159(4) no . . .
F29 F16 C39 C35 -92(4) no . . .
C39 F16 F29 F17 -27(3) no . . .
C39 F16 F29 C39 0.0(3) no . . .
F30 F16 C39 F17 -131.4(10) no . . .
F30 F16 C39 F18 -25.2(13) no . . .
F30 F16 C39 F28 -102.3(15) no . . .
F30 F16 C39 F29 -159(3) no . . .
F30 F16 C39 F30 0.0(9) no . . .
F30 F16 C39 C35 108.9(12) no . . .
C39 F16 F30 F18 31.8(14) no . . .
C39 F16 F30 C39 0.0(4) no . . .
F28 F17 F29 F16 2(5) no . . .
F28 F17 F29 C39 -31(3) no . . .
F29 F17 F28 F18 2(4) no . . .
F29 F17 F28 C39 26(2) no . . .
F28 F17 C39 F16 137(2) no . . .
F28 F17 C39 F18 22(3) no . . .
F28 F17 C39 F28 -0.0(16) no . . .
F28 F17 C39 F29 151(3) no . . .
F28 F17 C39 F30 58(3) no . . .
F28 F17 C39 C35 -101(2) no . . .
C39 F17 F28 F18 -24(3) no . . .
C39 F17 F28 C39 0.0(3) no . . .
F29 F17 C39 F16 -13.7(14) no . . .
F29 F17 C39 F18 -129.1(14) no . . .
F29 F17 C39 F28 -151(2) no . . .
F29 F17 C39 F29 0.0(13) no . . .
F29 F17 C39 F30 -92.8(16) no . . .
F29 F17 C39 C35 108.2(14) no . . .
C39 F17 F29 F16 32(3) no . . .
C39 F17 F29 C39 0.0(4) no . . .
F28 F18 F30 F16 -2(3) no . . .
F28 F18 F30 C39 25.0(16) no . . .
F30 F18 F28 F17 -1(4) no . . .
F30 F18 F28 C39 -28.6(18) no . . .
F28 F18 C39 F16 -118.9(12) no . . .
F28 F18 C39 F17 -13.8(10) no . . .
F28 F18 C39 F28 0.0(9) no . . .
F28 F18 C39 F29 -91.2(17) no . . .
F28 F18 C39 F30 -155.0(12) no . . .
F28 F18 C39 C35 107.0(12) no . . .
C39 F18 F28 F17 28(2) no . . .
C39 F18 F28 C39 0.0(3) no . . .
F30 F18 C39 F16 36.1(13) no . . .
F30 F18 C39 F17 141.2(11) no . . .
F30 F18 C39 F28 155.0(12) no . . .
F30 F18 C39 F29 63.9(18) no . . .
F30 F18 C39 F30 0.0(8) no . . .
F30 F18 C39 C35 -98.0(12) no . . .
C39 F18 F30 F16 -26.8(9) no . . .
C39 F18 F30 C39 0.0(3) no . . .
F26 F22 F27 F24 1(5) no . . .
F26 F22 F27 C48 28(3) no . . .
F27 F22 F26 F23 -9(4) no . . .
F27 F22 F26 C48 -28(3) no . . .
F26 F22 C48 F23 -16.7(12) no . . .
F26 F22 C48 F24 -129.8(11) no . . .
F26 F22 C48 F25 -79.7(13) no . . .
F26 F22 C48 F26 0.0(9) no . . .
F26 F22 C48 F27 -153.0(15) no . . .
F26 F22 C48 C45 106.2(12) no . . .
C48 F22 F26 F23 19.3(15) no . . .
C48 F22 F26 C48 0.0(4) no . . .
F27 F22 C48 F23 136(2) no . . .
F27 F22 C48 F24 23(2) no . . .
F27 F22 C48 F25 73(3) no . . .
F27 F22 C48 F26 153(3) no . . .
F27 F22 C48 F27 0.0(19) no . . .
F27 F22 C48 C45 -101(2) no . . .
C48 F22 F27 F24 -27(3) no . . .
C48 F22 F27 C48 0.0(4) no . . .
F25 F23 F26 F22 11(4) no . . .
F25 F23 F26 C48 31(3) no . . .
F26 F23 F25 F24 -7(5) no . . .
F26 F23 F25 C48 -31.8(19) no . . .
F25 F23 C48 F22 -129.6(17) no . . .
F25 F23 C48 F24 -16.6(18) no . . .
F25 F23 C48 F25 0.0(16) no . . .
F25 F23 C48 F26 -146(2) no . . .
F25 F23 C48 F27 -73(2) no . . .
F25 F23 C48 C45 107.5(18) no . . .
C48 F23 F25 F24 25(4) no . . .
C48 F23 F25 C48 0.0(4) no . . .
F26 F23 C48 F22 15.9(14) no . . .
F26 F23 C48 F24 129.0(12) no . . .
F26 F23 C48 F25 145.5(16) no . . .
F26 F23 C48 F26 0.0(10) no . . .
F26 F23 C48 F27 72.5(17) no . . .
F26 F23 C48 C45 -107.0(12) no . . .
C48 F23 F26 F22 -19.7(17) no . . .
C48 F23 F26 C48 0.0(4) no . . .
F25 F24 F27 F22 3(5) no . . .
F25 F24 F27 C48 -24(3) no . . .
F27 F24 F25 F23 -0(6) no . . .
F27 F24 F25 C48 24(3) no . . .
F25 F24 C48 F22 134.1(19) no . . .
F25 F24 C48 F23 18.0(19) no . . .
F25 F24 C48 F25 0.0(18) no . . .
F25 F24 C48 F26 79(2) no . . .
F25 F24 C48 F27 156(2) no . . .
F25 F24 C48 C45 -104.0(19) no . . .
C48 F24 F25 F23 -24(3) no . . .
C48 F24 F25 C48 0.0(3) no . . .
F27 F24 C48 F22 -22.3(14) no . . .
F27 F24 C48 F23 -138.4(14) no . . .
F27 F24 C48 F25 -156.4(15) no . . .
F27 F24 C48 F26 -77.6(16) no . . .
F27 F24 C48 F27 0.0(13) no . . .
F27 F24 C48 C45 99.6(14) no . . .
C48 F24 F27 F22 27(3) no . . .
C48 F24 F27 C48 0.0(3) no . . .
F23 F25 C48 F22 87(3) no . . .
F23 F25 C48 F23 0.0(11) no . . .
F23 F25 C48 F24 159(3) no . . .
F23 F25 C48 F26 30.2(17) no . . .
F23 F25 C48 F27 139.1(14) no . . .
F23 F25 C48 C45 -99.4(17) no . . .
F24 F25 C48 F22 -73(3) no . . .
F24 F25 C48 F23 -159(2) no . . .
F24 F25 C48 F24 0.0(7) no . . .
F24 F25 C48 F26 -129.0(13) no . . .
F24 F25 C48 F27 -20.2(17) no . . .
F24 F25 C48 C45 101.4(14) no . . .
F22 F26 C48 F22 0.0(9) no . . .
F22 F26 C48 F23 161.4(14) no . . .
F22 F26 C48 F24 78.7(14) no . . .
F22 F26 C48 F25 131.5(11) no . . .
F22 F26 C48 F27 22.0(11) no . . .
F22 F26 C48 C45 -98.5(12) no . . .
F23 F26 C48 F22 -161.4(16) no . . .
F23 F26 C48 F23 0.0(12) no . . .
F23 F26 C48 F24 -82.7(18) no . . .
F23 F26 C48 F25 -29.9(15) no . . .
F23 F26 C48 F27 -139.4(14) no . . .
F23 F26 C48 C45 100.1(14) no . . .
F22 F27 C48 F22 0.0(10) no . . .
F22 F27 C48 F23 -78(3) no . . .
F22 F27 C48 F24 -153(2) no . . .
F22 F27 C48 F25 -134.2(15) no . . .
F22 F27 C48 F26 -22.2(18) no . . .
F22 F27 C48 C45 101.1(13) no . . .
F24 F27 C48 F22 152.9(19) no . . .
F24 F27 C48 F23 74.6(19) no . . .
F24 F27 C48 F24 0.0(6) no . . .
F24 F27 C48 F25 18.7(11) no . . .
F24 F27 C48 F26 130.7(10) no . . .
F24 F27 C48 C45 -106.0(13) no . . .
F17 F28 C39 F16 -54(3) no . . .
F17 F28 C39 F17 -0.0(16) no . . .
F17 F28 C39 F18 -157(3) no . . .
F17 F28 C39 F29 -29(3) no . . .
F17 F28 C39 F30 -139(2) no . . .
F17 F28 C39 C35 95(2) no . . .
F18 F28 C39 F16 102.7(14) no . . .
F18 F28 C39 F17 156.7(18) no . . .
F18 F28 C39 F18 0.0(8) no . . .
F18 F28 C39 F29 127.8(10) no . . .
F18 F28 C39 F30 18.1(10) no . . .
F18 F28 C39 C35 -108.2(11) no . . .
F16 F29 C39 F16 0(3) no . . .
F16 F29 C39 F17 -152(4) no . . .
F16 F29 C39 F18 -61(4) no . . .
F16 F29 C39 F28 -134(4) no . . .
F16 F29 C39 F30 -21(4) no . . .
F16 F29 C39 C35 101(4) no . . .
F17 F29 C39 F16 152(3) no . . .
F17 F29 C39 F17 0.0(11) no . . .
F17 F29 C39 F18 90.4(19) no . . .
F17 F29 C39 F28 17.4(13) no . . .
F17 F29 C39 F30 130.6(13) no . . .
F17 F29 C39 C35 -107.4(14) no . . .
F16 F30 C39 F16 0.0(14) no . . .
F16 F30 C39 F17 89.7(17) no . . .
F16 F30 C39 F18 145.8(16) no . . .
F16 F30 C39 F28 121.6(15) no . . .
F16 F30 C39 F29 10.5(15) no . . .
F16 F30 C39 C35 -111.4(15) no . . .
F18 F30 C39 F16 -145.8(12) no . . .
F18 F30 C39 F17 -56.1(14) no . . .
F18 F30 C39 F18 0.0(9) no . . .
F18 F30 C39 F28 -24.2(12) no . . .
F18 F30 C39 F29 -135.3(11) no . . .
F18 F30 C39 C35 102.8(12) no . . .
F13 F31 C40 F13 0.0(6) no . . .
F13 F31 C40 F14 -154(4) no . . .
F13 F31 C40 F15 -100.7(13) no . . .
F13 F31 C40 F35 -16.4(9) no . . .
F13 F31 C40 F36 -131.7(8) no . . .
F13 F31 C40 C37 111.7(11) no . . .
F14 F31 C40 F13 154(4) no . . .
F14 F31 C40 F14 0(3) no . . .
F14 F31 C40 F15 53(5) no . . .
F14 F31 C40 F35 138(4) no . . .
F14 F31 C40 F36 22(4) no . . .
F14 F31 C40 C37 -94(4) no . . .
F10 F32 C31 F10 0.0(12) no . . .
F10 F32 C31 F11 -138.3(16) no . . .
F10 F32 C31 F12 -99.9(15) no . . .
F10 F32 C31 F33 4.5(13) no . . .
F10 F32 C31 F34 -111.0(14) no . . .
F10 F32 C31 C27 119.0(14) no . . .
F11 F32 C31 F10 138.3(16) no . . .
F11 F32 C31 F11 0.0(13) no . . .
F11 F32 C31 F12 38.4(18) no . . .
F11 F32 C31 F33 142.8(15) no . . .
F11 F32 C31 F34 27.2(17) no . . .
F11 F32 C31 C27 -102.7(15) no . . .
F10 F33 C31 F11 13(6) no . . .
F10 F33 C31 F12 115(6) no . . .
F10 F33 C31 F32 -16(6) no . . .
F10 F33 C31 F34 103(6) no . . .
F10 F33 C31 C27 -131(6) no . . .
F11 F34 C31 F10 -109.1(10) no . . .
F11 F34 C31 F11 0.0(7) no . . .
F11 F34 C31 F32 -17.5(9) no . . .
F11 F34 C31 F33 -126.0(9) no . . .
F11 F34 C31 C27 110.3(10) no . . .
F12 F34 C31 F10 59(5) no . . .
F12 F34 C31 F11 168(5) no . . .
F12 F34 C31 F32 150(4) no . . .
F12 F34 C31 F33 42(5) no . . .
F12 F34 C31 C27 -82(5) no . . .
F13 F35 C40 F13 -0.0(16) no . . .
F13 F35 C40 F14 55(4) no . . .
F13 F35 C40 F15 161(4) no . . .
F13 F35 C40 F31 37(4) no . . .
F13 F35 C40 F36 144(3) no . . .
F13 F35 C40 C37 -90(4) no . . .
F15 F35 C40 F13 -161(4) no . . .
F15 F35 C40 F14 -106.2(15) no . . .
F15 F35 C40 F15 0.0(8) no . . .
F15 F35 C40 F31 -124.6(11) no . . .
F15 F35 C40 F36 -17.0(13) no . . .
F15 F35 C40 C37 108.7(12) no . . .
F14 F36 C40 F13 -100.0(18) no . . .
F14 F36 C40 F14 -0.0(9) no . . .
F14 F36 C40 F15 -148.3(17) no . . .
F14 F36 C40 F31 -8.8(10) no . . .
F14 F36 C40 F35 -121.8(12) no . . .
F14 F36 C40 C37 109.8(12) no . . .
F15 F36 C40 F13 48(3) no . . .
F15 F36 C40 F14 148.3(17) no . . .
F15 F36 C40 F15 0.0(10) no . . .
F15 F36 C40 F31 139.5(16) no . . .
F15 F36 C40 F35 26(2) no . . .
F15 F36 C40 C37 -102.0(15) no . . .
F5 F37 C24 F4 -62(6) no . . .
F5 F37 C24 F5 0.0(19) no . . .
F5 F37 C24 F6 -168(5) no . . .
F5 F37 C24 F38 -48(5) no . . .
F5 F37 C24 F39 -157(5) no . . .
F5 F37 C24 C21 79(5) no . . .
F6 F37 C24 F4 105.8(17) no . . .
F6 F37 C24 F5 168(5) no . . .
F6 F37 C24 F6 0.0(12) no . . .
F6 F37 C24 F38 120.3(14) no . . .
F6 F37 C24 F39 10.9(14) no . . .
F6 F37 C24 C21 -113.0(16) no . . .
F4 F38 C24 F4 0(3) no . . .
F4 F38 C24 F5 -162(6) no . . .
F4 F38 C24 F6 -57(6) no . . .
F4 F38 C24 F37 -145(6) no . . .
F4 F38 C24 F39 -34(6) no . . .
F4 F38 C24 C21 87(6) no . . .
F5 F38 C24 F4 162(5) no . . .
F5 F38 C24 F5 0.0(7) no . . .
F5 F38 C24 F6 105.5(12) no . . .
F5 F38 C24 F37 16.8(9) no . . .
F5 F38 C24 F39 128.1(10) no . . .
F5 F38 C24 C21 -110.7(11) no . . .
F4 F39 C24 F4 -0.0(9) no . . .
F4 F39 C24 F5 108(3) no . . .
F4 F39 C24 F6 144(6) no . . .
F4 F39 C24 F37 119.5(14) no . . .
F4 F39 C24 F38 12.4(12) no . . .
F4 F39 C24 C21 -112.5(13) no . . .
F6 F39 C24 F4 -144(6) no . . .
F6 F39 C24 F5 -36(8) no . . .
F6 F39 C24 F6 0(3) no . . .
F6 F39 C24 F37 -25(7) no . . .
F6 F39 C24 F38 -132(6) no . . .
F6 F39 C24 C21 103(6) no . . .
C49 O1 C52 C51 -6.3(6) no . . .
C52 O1 C49 C50 24.9(6) no . . .
C54 O2 C55 C56 -79.9(7) no . . .
C55 O2 C54 C53 -177.9(5) no . . .
Ni1 N1 C1 C2 61.3(5) no . . .
Ni1 N1 C5 C4 -42.6(4) no . 2_566 2_566
Ni1 N1 C6 C7 -174.2(3) no . . .
C1 N1 C5 C4 -160.2(4) no . 2_566 2_566
C5 N1 C1 C2 174.1(4) no 2_566 . .
C1 N1 C6 C7 -51.4(6) no . . .
C6 N1 C1 C2 -60.6(5) no . . .
C5 N1 C6 C7 72.8(6) no 2_566 . .
C6 N1 C5 C4 74.0(5) no . 2_566 2_566
Ni1 N2 C3 C2 -56.8(5) no . . .
Ni1 N2 C4 C5 35.7(5) no . . .
C3 N2 C4 C5 164.4(5) no . . .
C4 N2 C3 C2 179.3(5) no . . .
Ni2 N3 C9 C10 62.2(5) no . . .
Ni2 N3 C13 C12 -43.0(5) no . . .
Ni2 N3 C14 C15 -177.1(3) no . . .
C9 N3 C13 C12 -160.5(4) no . . .
C13 N3 C9 C10 175.0(4) no . . .
C9 N3 C14 C15 -55.2(5) no . . .
C14 N3 C9 C10 -58.8(5) no . . .
C13 N3 C14 C15 70.2(6) no . . .
C14 N3 C13 C12 73.3(6) no . . .
Ni2 N4 C11 C10 55.0(6) no . 2_557 2_557
Ni2 N4 C12 C13 -35.2(5) no . . .
C11 N4 C12 C13 -166.1(5) no 2_557 . .
C12 N4 C11 C10 -178.7(5) no . 2_557 2_557
N1 C1 C2 C3 -70.5(6) no . . .
C1 C2 C3 N2 64.9(7) no . . .
N2 C4 C5 N1 -54.7(6) no . . 2_566
N1 C6 C7 S1 -173.3(4) no . . .
N3 C9 C10 C11 -71.9(6) no . . .
C9 C10 C11 N4 64.3(7) no . . 2_557
N4 C12 C13 N3 54.4(6) no . . .
N3 C14 C15 S2 176.9(4) no . . .
C18 C17 C22 C21 1.2(6) no . . .
C22 C17 C18 C19 -1.0(5) no . . .
C18 C17 B1 C25 91.5(4) no . . .
C18 C17 B1 C33 -147.2(4) no . . .
C18 C17 B1 C41 -30.3(5) no . . .
B1 C17 C18 C19 -175.5(3) no . . .
C22 C17 B1 C25 -82.7(5) no . . .
C22 C17 B1 C33 38.6(5) no . . .
C22 C17 B1 C41 155.5(4) no . . .
B1 C17 C22 C21 175.9(3) no . . .
C17 C18 C19 C20 -0.3(6) no . . .
C17 C18 C19 C23 -176.7(3) no . . .
C18 C19 C20 C21 1.2(6) no . . .
C18 C19 C23 F1 -156.3(4) no . . .
C18 C19 C23 F2 84.9(6) no . . .
C18 C19 C23 F3 -36.1(6) no . . .
C20 C19 C23 F1 27.3(6) no . . .
C20 C19 C23 F2 -91.5(6) no . . .
C20 C19 C23 F3 147.5(4) no . . .
C23 C19 C20 C21 177.6(4) no . . .
C19 C20 C21 C22 -1.0(6) no . . .
C19 C20 C21 C24 179.8(3) no . . .
C20 C21 C22 C17 -0.3(6) no . . .
C20 C21 C24 F4 14.7(6) no . . .
C20 C21 C24 F5 -104.9(5) no . . .
C20 C21 C24 F6 136.6(5) no . . .
C20 C21 C24 F37 -129.1(6) no . . .
C20 C21 C24 F38 -9.8(6) no . . .
C20 C21 C24 F39 108.5(6) no . . .
C22 C21 C24 F4 -164.6(4) no . . .
C22 C21 C24 F5 75.8(6) no . . .
C22 C21 C24 F6 -42.6(6) no . . .
C22 C21 C24 F37 51.6(7) no . . .
C22 C21 C24 F38 170.9(4) no . . .
C22 C21 C24 F39 -70.8(6) no . . .
C24 C21 C22 C17 178.9(4) no . . .
C26 C25 C30 C29 -3.0(8) no . . .
C30 C25 C26 C27 1.2(8) no . . .
C26 C25 B1 C17 -84.5(6) no . . .
C26 C25 B1 C33 154.8(5) no . . .
C26 C25 B1 C41 38.2(7) no . . .
B1 C25 C26 C27 176.6(5) no . . .
C30 C25 B1 C17 90.6(5) no . . .
C30 C25 B1 C33 -30.1(7) no . . .
C30 C25 B1 C41 -146.8(5) no . . .
B1 C25 C30 C29 -178.5(4) no . . .
C25 C26 C27 C28 1.2(9) no . . .
C25 C26 C27 C31 -177.1(5) no . . .
C26 C27 C28 C29 -1.8(8) no . . .
C26 C27 C31 F10 -163.0(6) no . . .
C26 C27 C31 F11 61.4(8) no . . .
C26 C27 C31 F12 -44.3(8) no . . .
C26 C27 C31 F32 104.4(6) no . . .
C26 C27 C31 F33 -149.1(5) no . . .
C26 C27 C31 F34 -25.6(9) no . . .
C28 C27 C31 F10 18.7(10) no . . .
C28 C27 C31 F11 -116.9(6) no . . .
C28 C27 C31 F12 137.4(5) no . . .
C28 C27 C31 F32 -73.9(7) no . . .
C28 C27 C31 F33 32.6(8) no . . .
C28 C27 C31 F34 156.1(6) no . . .
C31 C27 C28 C29 176.5(5) no . . .
C27 C28 C29 C30 0.1(8) no . . .
C27 C28 C29 C32 179.4(5) no . . .
C28 C29 C30 C25 2.4(8) no . . .
C28 C29 C32 F7 -126.7(6) no . . .
C28 C29 C32 F8 117.5(6) no . . .
C28 C29 C32 F9 -8.7(9) no . . .
C30 C29 C32 F7 52.6(8) no . . .
C30 C29 C32 F8 -63.2(7) no . . .
C30 C29 C32 F9 170.7(5) no . . .
C32 C29 C30 C25 -176.9(5) no . . .
C34 C33 C38 C37 1.8(7) no . . .
C38 C33 C34 C35 -2.6(7) no . . .
C34 C33 B1 C17 -150.8(4) no . . .
C34 C33 B1 C25 -34.5(7) no . . .
C34 C33 B1 C41 86.8(5) no . . .
B1 C33 C34 C35 -178.0(4) no . . .
C38 C33 B1 C17 34.3(6) no . . .
C38 C33 B1 C25 150.5(5) no . . .
C38 C33 B1 C41 -88.2(6) no . . .
B1 C33 C38 C37 177.2(4) no . . .
C33 C34 C35 C36 1.9(8) no . . .
C33 C34 C35 C39 -175.9(4) no . . .
C34 C35 C36 C37 -0.3(8) no . . .
C34 C35 C39 F16 78.3(8) no . . .
C34 C35 C39 F17 -34.2(7) no . . .
C34 C35 C39 F18 -148.7(6) no . . .
C34 C35 C39 F28 -73.7(7) no . . .
C34 C35 C39 F29 46.2(8) no . . .
C34 C35 C39 F30 162.5(5) no . . .
C36 C35 C39 F16 -99.6(6) no . . .
C36 C35 C39 F17 147.9(5) no . . .
C36 C35 C39 F18 33.4(8) no . . .
C36 C35 C39 F28 108.4(6) no . . .
C36 C35 C39 F29 -131.7(6) no . . .
C36 C35 C39 F30 -15.4(8) no . . .
C39 C35 C36 C37 177.6(5) no . . .
C35 C36 C37 C38 -0.4(8) no . . .
C35 C36 C37 C40 179.0(4) no . . .
C36 C37 C38 C33 -0.4(8) no . . .
C36 C37 C40 F13 -135.1(6) no . . .
C36 C37 C40 F14 106.4(7) no . . .
C36 C37 C40 F15 -20.9(9) no . . .
C36 C37 C40 F31 131.4(6) no . . .
C36 C37 C40 F35 -104.5(7) no . . .
C36 C37 C40 F36 21.4(8) no . . .
C38 C37 C40 F13 44.3(8) no . . .
C38 C37 C40 F14 -74.2(7) no . . .
C38 C37 C40 F15 158.5(5) no . . .
C38 C37 C40 F31 -49.2(8) no . . .
C38 C37 C40 F35 74.9(8) no . . .
C38 C37 C40 F36 -159.2(5) no . . .
C40 C37 C38 C33 -179.8(5) no . . .
C42 C41 C46 C45 1.3(7) no . . .
C46 C41 C42 C43 -1.0(7) no . . .
C42 C41 B1 C17 -40.7(6) no . . .
C42 C41 B1 C25 -157.9(4) no . . .
C42 C41 B1 C33 80.6(5) no . . .
B1 C41 C42 C43 -173.1(4) no . . .
C46 C41 B1 C17 147.8(5) no . . .
C46 C41 B1 C25 30.6(7) no . . .
C46 C41 B1 C33 -90.9(5) no . . .
B1 C41 C46 C45 173.2(4) no . . .
C41 C42 C43 C44 0.4(8) no . . .
C41 C42 C43 C47 -178.9(4) no . . .
C42 C43 C44 C45 0.0(7) no . . .
C42 C43 C47 F19 -55.4(7) no . . .
C42 C43 C47 F20 -178.8(5) no . . .
C42 C43 C47 F21 61.7(7) no . . .
C44 C43 C47 F19 125.3(6) no . . .
C44 C43 C47 F20 2.0(8) no . . .
C44 C43 C47 F21 -117.6(6) no . . .
C47 C43 C44 C45 179.3(5) no . . .
C43 C44 C45 C46 0.2(7) no . . .
C43 C44 C45 C48 179.2(4) no . . .
C44 C45 C46 C41 -0.9(8) no . . .
C44 C45 C48 F22 128.4(5) no . . .
C44 C45 C48 F23 -109.4(5) no . . .
C44 C45 C48 F24 9.5(8) no . . .
C44 C45 C48 F25 -46.9(8) no . . .
C44 C45 C48 F26 -172.8(5) no . . .
C44 C45 C48 F27 71.0(6) no . . .
C46 C45 C48 F22 -52.6(7) no . . .
C46 C45 C48 F23 69.6(6) no . . .
C46 C45 C48 F24 -171.5(5) no . . .
C46 C45 C48 F25 132.1(5) no . . .
C46 C45 C48 F26 6.2(8) no . . .
C46 C45 C48 F27 -110.0(5) no . . .
C48 C45 C46 C41 -179.9(5) no . . .
O1 C49 C50 C51 -33.0(6) no . . .
C49 C50 C51 C52 28.2(6) no . . .
C50 C51 C52 O1 -14.2(7) no . . .
