#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:41:31 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178959 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/88/4118889.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_4118889
loop_
_publ_author_name
'Mitsuaki Suzuki'
'Zdenek Slanina'
'Naomi Mizorogi'
'Xing Lu'
'Shigeru Nagase'
'Marilyn M. Olmstead'
'Alan L. Balch'
'Takeshi Akasaka'
_publ_section_title
;
 Single-Crystal X-ray Diffraction Study of Three Yb@C82 Isomers
 Cocrystallized with NiII(octaethylporphyrin)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18772
_journal_page_last               18778
_journal_paper_doi               10.1021/ja308706d
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'Yb C82, Ni N4 C36 H44, 2.0(C6 H6)'
_chemical_formula_sum            'C130 H56 N4 Ni Yb'
_chemical_formula_weight         1905.54
_chemical_name_common            Yb@C2(5)-C82/NiOEP/2benzene
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.270(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.335(3)
_cell_length_b                   15.045(2)
_cell_length_c                   19.813(3)
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    90
_cell_measurement_theta_max      31.08
_cell_measurement_theta_min      4.36
_cell_volume                     7531.1(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47691
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         4.32
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.8857
_exptl_absorpt_correction_T_min  0.6527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       block
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         10460
_refine_ls_number_restraints     835
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1101P)²+29.9501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                8915
_reflns_number_total             10460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja308706d_si_003.cif
_cod_data_source_block           yb82ii
_cod_original_cell_volume        7531.3(17)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4118889
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.17270(5) 0.10684(9) 0.20831(5) 0.02433(19) Uani 0.18 1 d PU A -2
Yb2 Yb 0.25244(7) 0.02980(14) 0.13384(10) 0.0977(9) Uani 0.15 1 d PU B -3
Yb3 Yb 0.17005(16) 0.0889(3) 0.2184(3) 0.1052(17) Uani 0.12 1 d PU C -5
Yb4 Yb 0.2166(4) 0.0282(6) 0.0994(5) 0.0632(18) Uiso 0.03 1 d PU D -4
Yb5 Yb 0.22092(19) 0.0000 0.0983(2) 0.0172(8) Uiso 0.02 1 d PU E 4
C1 C 0.2709(4) -0.2218(7) 0.1485(5) 0.077(2) Uani 0.50 1 d PDU F -1
C2 C 0.2171(4) -0.2519(7) 0.1531(5) 0.073(2) Uani 0.50 1 d PDU F -1
C3 C 0.1845(4) -0.2381(6) 0.0952(5) 0.063(2) Uani 0.50 1 d PDU F -1
C4 C 0.1996(5) -0.1810(8) 0.0388(6) 0.079(3) Uani 0.50 1 d PDU F -1
C5 C 0.2525(5) -0.1417(8) 0.0371(5) 0.083(3) Uani 0.50 1 d PDU F -1
C6 C 0.2864(6) -0.1736(11) 0.0916(7) 0.079(3) Uani 0.50 1 d PDU F -1
C7 C 0.3298(6) -0.1117(10) 0.0979(7) 0.092(3) Uani 0.50 1 d PDU F -1
C8 C 0.3571(4) -0.0975(8) 0.1640(7) 0.082(3) Uani 0.50 1 d PDU F -1
C9 C 0.3422(5) -0.1550(10) 0.2130(8) 0.077(3) Uani 0.50 1 d PDU F -1
C10 C 0.2988(6) -0.2172(14) 0.2101(8) 0.078(3) Uani 0.50 1 d PDU F -1
C11 C 0.2734(6) -0.2212(16) 0.2734(10) 0.062(3) Uani 0.50 1 d PDU F -1
C12 C 0.2170(5) -0.2415(10) 0.2771(6) 0.064(3) Uani 0.50 1 d PDU F -1
C13 C 0.1902(5) -0.2604(9) 0.2132(6) 0.075(3) Uani 0.50 1 d PDU F -1
C14 C 0.1347(5) -0.2475(7) 0.2139(6) 0.067(2) Uani 0.50 1 d PDU F -1
C15 C 0.1020(4) -0.2250(6) 0.1526(5) 0.0563(18) Uani 0.50 1 d PDU F -1
C16 C 0.1264(4) -0.2213(7) 0.0930(6) 0.053(2) Uani 0.50 1 d PDU F -1
C17 C 0.1112(6) -0.1529(9) 0.0414(6) 0.061(3) Uani 0.50 1 d PDU F -1
C18 C 0.1577(6) -0.1234(7) 0.0075(7) 0.069(3) Uani 0.50 1 d PDU F -1
C19 C 0.1587(4) -0.0337(6) -0.0152(4) 0.067(2) Uani 0.50 1 d PDU F -1
C20 C 0.2097(4) -0.0104(10) -0.0204(4) 0.073(2) Uani 0.50 1 d PDU F -1
C21 C 0.2557(5) -0.0601(8) 0.0032(5) 0.073(2) Uani 0.50 1 d PDU F -1
C22 C 0.2972(4) 0.0023(10) 0.0253(4) 0.088(2) Uani 0.50 1 d PDU F -1
C23 C 0.3329(4) -0.0254(7) 0.0716(6) 0.083(3) Uani 0.50 1 d PDU F -1
C24 C 0.3518(4) 0.0432(7) 0.1198(7) 0.078(2) Uani 0.50 1 d PDU F -1
C25 C 0.3708(3) -0.0085(13) 0.1791(6) 0.082(2) Uani 0.50 1 d PDU F -1
C26 C 0.3680(3) 0.0248(7) 0.2398(6) 0.075(3) Uani 0.50 1 d PDU F -1
C27 C 0.3555(4) -0.0331(7) 0.2950(6) 0.079(3) Uani 0.50 1 d PDU F -1
C28 C 0.3422(5) -0.1193(9) 0.2802(8) 0.080(3) Uani 0.50 1 d PDU F -1
C29 C 0.3002(5) -0.1570(11) 0.3177(8) 0.073(3) Uani 0.50 1 d PDU F -1
C30 C 0.2736(4) -0.1105(6) 0.3660(5) 0.061(2) Uani 0.50 1 d PDU F -1
C31 C 0.2226(5) -0.1360(9) 0.3724(6) 0.061(2) Uani 0.50 1 d PDU F -1
C32 C 0.1950(4) -0.1994(8) 0.3300(6) 0.068(2) Uani 0.50 1 d PDU F -1
C33 C 0.1388(4) -0.1762(7) 0.3194(5) 0.068(2) Uani 0.50 1 d PDU F -1
C34 C 0.1104(6) -0.2001(12) 0.2645(8) 0.068(3) Uani 0.50 1 d PDU F -1
C35 C 0.0685(4) -0.1426(7) 0.2344(6) 0.063(2) Uani 0.50 1 d PDU F -1
C36 C 0.0633(7) -0.1593(12) 0.1617(7) 0.059(3) Uani 0.50 1 d PDU F -1
C37 C 0.0470(3) -0.0989(8) 0.1175(5) 0.0590(19) Uani 0.50 1 d PDU F -1
C38 C 0.0714(4) -0.0938(7) 0.0535(4) 0.0597(19) Uani 0.50 1 d PDU F -1
C39 C 0.0744(3) 0.0033(13) 0.0338(4) 0.0699(19) Uani 0.50 1 d PDU F -1
C40 C 0.1174(4) 0.0287(6) -0.0003(4) 0.066(2) Uani 0.50 1 d PDU F -1
C41 C 0.1342(5) 0.1204(7) 0.0113(6) 0.063(2) Uani 0.50 1 d PDU F -1
C42 C 0.1880(5) 0.1475(7) 0.0094(4) 0.060(2) Uani 0.50 1 d PDU F -1
C43 C 0.2238(4) 0.0860(6) -0.0081(4) 0.066(2) Uani 0.50 1 d PDU F -1
C44 C 0.2786(4) 0.0931(8) 0.0244(5) 0.076(2) Uani 0.50 1 d PDU F -1
C45 C 0.2895(6) 0.1555(10) 0.0770(7) 0.071(3) Uani 0.50 1 d PDU F -1
C46 C 0.3302(4) 0.1263(8) 0.1276(6) 0.071(2) Uani 0.50 1 d PDU F -1
C47 C 0.3280(5) 0.1604(10) 0.1949(6) 0.069(3) Uani 0.50 1 d PDU F -1
C48 C 0.3488(4) 0.1106(9) 0.2487(6) 0.070(2) Uani 0.50 1 d PDU F -1
C49 C 0.3274(4) 0.1048(8) 0.3159(6) 0.069(2) Uani 0.50 1 d PDU F -1
C50 C 0.3267(4) 0.0191(8) 0.3459(5) 0.074(3) Uani 0.50 1 d PDU F -1
C51 C 0.2868(4) -0.0181(6) 0.3804(4) 0.065(2) Uani 0.50 1 d PDU F -1
C52 C 0.2447(4) 0.0397(7) 0.3967(4) 0.064(2) Uani 0.50 1 d PDU F -1
C53 C 0.1916(4) 0.0119(9) 0.3976(4) 0.067(2) Uani 0.50 1 d PDU F -1
C54 C 0.1778(4) -0.0745(8) 0.3879(5) 0.064(2) Uani 0.50 1 d PDU F -1
C55 C 0.1283(4) -0.0937(7) 0.3503(5) 0.071(2) Uani 0.50 1 d PDU F -1
C56 C 0.0948(4) -0.0296(6) 0.3182(5) 0.056(2) Uani 0.50 1 d PDU F -1
C57 C 0.0642(3) -0.0580(6) 0.2589(5) 0.0554(18) Uani 0.50 1 d PDU F -1
C58 C 0.0452(3) 0.0061(13) 0.2081(4) 0.0626(19) Uani 0.50 1 d PDU F -1
C59 C 0.0368(3) -0.0134(8) 0.1408(4) 0.059(2) Uani 0.50 1 d PDU F -1
C60 C 0.0515(3) 0.0483(7) 0.0880(5) 0.062(2) Uani 0.50 1 d PDU F -1
C61 C 0.0689(4) 0.1346(7) 0.1031(5) 0.063(2) Uani 0.50 1 d PDU F -1
C62 C 0.1079(6) 0.1703(10) 0.0620(7) 0.069(3) Uani 0.50 1 d PDU F -1
C63 C 0.1483(6) 0.2311(9) 0.0912(6) 0.074(3) Uani 0.50 1 d PDU F -1
C64 C 0.1992(5) 0.2170(7) 0.0612(6) 0.072(2) Uani 0.50 1 d PDU F -1
C65 C 0.2477(5) 0.2158(6) 0.0912(5) 0.075(2) Uani 0.50 1 d PDU F -1
C66 C 0.2487(5) 0.2554(7) 0.1620(6) 0.071(2) Uani 0.50 1 d PDU F -1
C67 C 0.2852(6) 0.2215(11) 0.2110(7) 0.074(3) Uani 0.50 1 d PDU F -1
C68 C 0.2640(7) 0.2241(16) 0.2762(9) 0.059(3) Uani 0.50 1 d PDU F -1
C69 C 0.2857(5) 0.1618(10) 0.3294(7) 0.063(3) Uani 0.50 1 d PDU F -1
C70 C 0.2465(6) 0.1301(8) 0.3720(6) 0.060(2) Uani 0.50 1 d PDU F -1
C71 C 0.1921(5) 0.1580(6) 0.3583(5) 0.058(2) Uani 0.50 1 d PDU F -1
C72 C 0.1570(4) 0.0842(7) 0.3700(5) 0.060(2) Uani 0.50 1 d PDU F -1
C73 C 0.1130(5) 0.0574(8) 0.3331(5) 0.063(2) Uani 0.50 1 d PDU F -1
C74 C 0.0903(4) 0.1260(7) 0.2838(4) 0.060(2) Uani 0.50 1 d PDU F -1
C75 C 0.0594(4) 0.0987(7) 0.2249(5) 0.0523(18) Uani 0.50 1 d PDU F -1
C76 C 0.0694(7) 0.1652(11) 0.1747(7) 0.060(3) Uani 0.50 1 d PDU F -1
C77 C 0.1087(5) 0.2287(7) 0.2022(5) 0.065(2) Uani 0.50 1 d PDU F -1
C78 C 0.1479(5) 0.2603(6) 0.1596(6) 0.074(2) Uani 0.50 1 d PDU F -1
C79 C 0.1984(6) 0.2753(8) 0.1924(7) 0.073(3) Uani 0.50 1 d PDU F -1
C80 C 0.2099(7) 0.2564(13) 0.2649(7) 0.079(3) Uani 0.50 1 d PDU F -1
C81 C 0.1725(5) 0.2196(7) 0.3069(6) 0.069(2) Uani 0.50 1 d PDU F -1
C82 C 0.1217(6) 0.2080(11) 0.2735(6) 0.063(3) Uani 0.50 1 d PDU F -1
Ni1 Ni 0.019677(16) 0.0000 0.41813(2) 0.01674(13) Uani 1 2 d S . .
N1 N -0.03490(12) 0.0000 0.34310(16) 0.0197(6) Uani 1 2 d S . .
N2 N 0.02076(8) 0.13068(14) 0.41676(11) 0.0192(4) Uani 1 1 d . . .
N3 N 0.07652(11) 0.0000 0.49059(15) 0.0187(5) Uani 1 2 d S . .
C83 C -0.09471(10) 0.04517(18) 0.25424(14) 0.0236(5) Uani 1 1 d . . .
C84 C -0.05791(9) 0.07250(17) 0.30965(13) 0.0210(5) Uani 1 1 d . . .
C85 C -0.04693(10) 0.15975(17) 0.32497(13) 0.0222(5) Uani 1 1 d . . .
H85 H -0.0663 0.2043 0.2998 0.027 Uiso 1 1 calc R . .
C86 C -0.00929(9) 0.18676(17) 0.37484(13) 0.0212(5) Uani 1 1 d . . .
C87 C 0.00441(10) 0.27884(17) 0.38766(15) 0.0247(5) Uani 1 1 d . . .
C88 C 0.04311(10) 0.27869(17) 0.43907(14) 0.0236(5) Uani 1 1 d . . .
C89 C 0.05278(9) 0.18658(17) 0.45654(13) 0.0208(5) Uani 1 1 d . . .
C90 C 0.09052(9) 0.15973(17) 0.50586(13) 0.0210(5) Uani 1 1 d . . .
H90 H 0.1097 0.2043 0.5312 0.025 Uiso 1 1 calc R . .
C91 C 0.10207(9) 0.07242(17) 0.52070(12) 0.0193(4) Uani 1 1 d . . .
C92 C 0.14401(9) 0.04523(17) 0.57001(13) 0.0213(5) Uani 1 1 d . . .
C93 C -0.12385(11) 0.1079(2) 0.20577(15) 0.0290(6) Uani 1 1 d . . .
H93A H -0.1394 0.1562 0.2318 0.035 Uiso 1 1 calc R . .
H93B H -0.1533 0.0756 0.1810 0.035 Uiso 1 1 calc R . .
C94 C -0.08860(13) 0.1487(2) 0.15475(16) 0.0352(6) Uani 1 1 d . . .
H94A H -0.0742 0.1014 0.1275 0.053 Uiso 1 1 calc R . .
H94B H -0.0595 0.1812 0.1789 0.053 Uiso 1 1 calc R . .
H94C H -0.1095 0.1897 0.1251 0.053 Uiso 1 1 calc R . .
C95 C -0.01934(12) 0.35619(19) 0.34800(17) 0.0321(6) Uani 1 1 d . . .
H95A H -0.0123 0.4114 0.3743 0.038 Uiso 1 1 calc R . .
H95B H -0.0582 0.3482 0.3418 0.038 Uiso 1 1 calc R . .
C96 C 0.00257(14) 0.3665(2) 0.27849(19) 0.0406(7) Uani 1 1 d . . .
H96A H -0.0044 0.3122 0.2520 0.061 Uiso 1 1 calc R . .
H96B H 0.0408 0.3769 0.2842 0.061 Uiso 1 1 calc R . .
H96C H -0.0147 0.4171 0.2547 0.061 Uiso 1 1 calc R . .
C97 C 0.07268(11) 0.35611(18) 0.47212(17) 0.0304(6) Uani 1 1 d . . .
H97A H 0.0758 0.3471 0.5218 0.036 Uiso 1 1 calc R . .
H97B H 0.0521 0.4112 0.4626 0.036 Uiso 1 1 calc R . .
C98 C 0.12819(13) 0.3678(2) 0.4474(2) 0.0394(7) Uani 1 1 d . . .
H98A H 0.1253 0.3799 0.3986 0.059 Uiso 1 1 calc R . .
H98B H 0.1487 0.3134 0.4564 0.059 Uiso 1 1 calc R . .
H98C H 0.1460 0.4177 0.4714 0.059 Uiso 1 1 calc R . .
C99 C 0.18177(10) 0.10742(19) 0.60759(14) 0.0255(5) Uani 1 1 d . . .
H99A H 0.1974 0.0775 0.6489 0.031 Uiso 1 1 calc R . .
H99B H 0.1622 0.1603 0.6218 0.031 Uiso 1 1 calc R . .
C100 C 0.22626(12) 0.1373(2) 0.56449(17) 0.0354(7) Uani 1 1 d . . .
H10A H 0.2114 0.1733 0.5265 0.053 Uiso 1 1 calc R . .
H10B H 0.2439 0.0850 0.5471 0.053 Uiso 1 1 calc R . .
H10C H 0.2520 0.1728 0.5923 0.053 Uiso 1 1 calc R . .
C101 C 0.1396(2) 0.5000 0.2674(2) 0.0380(10) Uiso 1 2 d S . .
H101 H 0.1152 0.5000 0.3015 0.046 Uiso 1 2 calc SR . .
C102 C 0.19332(19) 0.5000 0.2858(2) 0.0367(9) Uiso 1 2 d S . .
H102 H 0.2058 0.5000 0.3322 0.044 Uiso 1 2 calc SR . .
C103 C 0.2288(2) 0.5000 0.2359(3) 0.0406(10) Uiso 1 2 d S . .
H103 H 0.2658 0.5000 0.2482 0.049 Uiso 1 2 calc SR . .
C104 C 0.2107(2) 0.5000 0.1685(3) 0.0487(12) Uiso 1 2 d S . .
H104 H 0.2351 0.5000 0.1344 0.058 Uiso 1 2 calc SR . .
C105 C 0.1566(3) 0.5000 0.1507(4) 0.0591(15) Uiso 1 2 d S . .
H105 H 0.1440 0.5000 0.1044 0.071 Uiso 1 2 calc SR . .
C106 C 0.1211(3) 0.5000 0.2003(3) 0.0542(14) Uiso 1 2 d S . .
H106 H 0.0841 0.5000 0.1881 0.065 Uiso 1 2 calc SR . .
C107 C 0.5289(3) 0.1228(6) 0.0764(3) 0.077(3) Uiso 0.50 1 d PG G -1
H107 H 0.5485 0.1195 0.1191 0.093 Uiso 0.50 1 calc PR G -1
C108 C 0.4749(3) 0.1402(5) 0.0730(2) 0.0531(19) Uiso 0.50 1 d PG G -1
H108 H 0.4575 0.1488 0.1133 0.064 Uiso 0.50 1 calc PR G -1
C109 C 0.4462(2) 0.1450(5) 0.0104(3) 0.058(2) Uiso 0.50 1 d PG G -1
H109 H 0.4093 0.1569 0.0081 0.070 Uiso 0.50 1 calc PR G -1
C110 C 0.4716(3) 0.1323(6) -0.0486(2) 0.072(3) Uiso 0.50 1 d PG G -1
H110 H 0.4520 0.1356 -0.0914 0.086 Uiso 0.50 1 calc PR G -1
C111 C 0.5256(3) 0.1149(6) -0.0452(3) 0.072(3) Uiso 0.50 1 d PG G -1
H111 H 0.5429 0.1063 -0.0856 0.086 Uiso 0.50 1 calc PR G -1
C112 C 0.5543(2) 0.1101(6) 0.0173(3) 0.072(3) Uiso 0.50 1 d PG G -1
H112 H 0.5912 0.0982 0.0196 0.086 Uiso 0.50 1 calc PR G -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C10 C1 C6 122.0(13) . .
C10 C1 C2 112.7(10) . .
C6 C1 C2 121.9(12) . .
C3 C2 C13 114.6(11) . .
C3 C2 C1 114.2(10) . .
C13 C2 C1 126.5(10) . .
C2 C3 C4 122.9(11) . .
C2 C3 C16 125.4(11) . .
C4 C3 C16 100.9(8) . .
C5 C4 C18 112.5(12) . .
C5 C4 C3 122.6(12) . .
C18 C4 C3 116.2(9) . .
C21 C5 C6 127.4(12) . .
C21 C5 C4 116.8(12) . .
C6 C5 C4 110.5(12) . .
C5 C6 C1 126.3(12) . .
C5 C6 C7 105.3(12) . .
C1 C6 C7 121.1(13) . .
C23 C7 C6 129.0(14) . .
C23 C7 C8 99.4(12) . .
C6 C7 C8 118.8(13) . .
C9 C8 C25 121.7(13) . .
C9 C8 C7 114.1(13) . .
C25 C8 C7 115.1(12) . .
C8 C9 C28 116.0(14) . .
C8 C9 C10 129.1(14) . .
C28 C9 C10 103.1(12) . .
C1 C10 C9 114.1(14) . .
C1 C10 C11 122.4(13) . .
C9 C10 C11 112.3(13) . .
C29 C11 C10 106.2(13) . .
C29 C11 C12 121.7(14) . .
C10 C11 C12 123.2(14) . .
C32 C12 C13 125.1(11) . .
C32 C12 C11 113.2(12) . .
C13 C12 C11 113.6(13) . .
C14 C13 C12 112.0(11) . .
C14 C13 C2 122.2(11) . .
C12 C13 C2 120.0(12) . .
C34 C14 C13 124.1(11) . .
C34 C14 C15 103.0(11) . .
C13 C14 C15 121.7(10) . .
C16 C15 C36 116.3(10) . .
C16 C15 C14 117.4(10) . .
C36 C15 C14 114.4(10) . .
C15 C16 C17 120.7(11) . .
C15 C16 C3 118.3(10) . .
C17 C16 C3 110.1(10) . .
C38 C17 C18 120.4(12) . .
C38 C17 C16 118.9(12) . .
C18 C17 C16 110.5(11) . .
C19 C18 C17 117.8(12) . .
C19 C18 C4 131.5(13) . .
C17 C18 C4 101.9(9) . .
C20 C19 C18 108.1(12) . .
C20 C19 C40 123.7(10) . .
C18 C19 C40 121.2(10) . .
C19 C20 C21 126.8(13) . .
C19 C20 C43 117.0(11) . .
C21 C20 C43 105.7(10) . .
C5 C21 C20 122.4(12) . .
C5 C21 C22 119.3(13) . .
C20 C21 C22 108.2(10) . .
C23 C22 C44 121.1(11) . .
C23 C22 C21 116.9(14) . .
C44 C22 C21 112.4(11) . .
C22 C23 C7 120.0(12) . .
C22 C23 C24 114.2(11) . .
C7 C23 C24 115.7(11) . .
C46 C24 C25 120.2(12) . .
C46 C24 C23 126.8(11) . .
C25 C24 C23 102.9(11) . .
C26 C25 C8 121.9(13) . .
C26 C25 C24 119.9(14) . .
C8 C25 C24 105.9(11) . .
C25 C26 C48 120.8(12) . .
C25 C26 C27 119.5(12) . .
C48 C26 C27 111.2(10) . .
C28 C27 C26 118.1(12) . .
C28 C27 C50 120.9(11) . .
C26 C27 C50 109.5(9) . .
C27 C28 C9 122.5(14) . .
C27 C28 C29 116.0(13) . .
C9 C28 C29 112.2(12) . .
C30 C29 C11 121.5(12) . .
C30 C29 C28 124.2(14) . .
C11 C29 C28 106.2(12) . .
C31 C30 C29 115.6(11) . .
C31 C30 C51 117.3(10) . .
C29 C30 C51 119.7(12) . .
C30 C31 C32 124.3(11) . .
C30 C31 C54 125.3(12) . .
C32 C31 C54 100.7(10) . .
C12 C32 C31 123.2(11) . .
C12 C32 C33 116.4(11) . .
C31 C32 C33 110.8(11) . .
C34 C33 C55 119.3(11) . .
C34 C33 C32 121.4(11) . .
C55 C33 C32 111.1(10) . .
C33 C34 C14 119.3(12) . .
C33 C34 C35 121.0(13) . .
C14 C34 C35 110.5(12) . .
C57 C35 C36 120.4(12) . .
C57 C35 C34 118.6(11) . .
C36 C35 C34 108.1(11) . .
C37 C36 C15 126.0(14) . .
C37 C36 C35 122.8(14) . .
C15 C36 C35 103.5(10) . .
C36 C37 C59 118.4(11) . .
C36 C37 C38 119.2(12) . .
C59 C37 C38 109.9(9) . .
C17 C38 C37 118.8(10) . .
C17 C38 C39 121.7(10) . .
C37 C38 C39 108.0(8) . .
C40 C39 C60 128.1(14) . .
C40 C39 C38 116.8(11) . .
C60 C39 C38 103.4(9) . .
C39 C40 C19 121.9(10) . .
C39 C40 C41 114.6(12) . .
C19 C40 C41 116.0(9) . .
C42 C41 C62 111.0(11) . .
C42 C41 C40 122.3(11) . .
C62 C41 C40 117.1(12) . .
C43 C42 C41 118.0(11) . .
C43 C42 C64 124.2(12) . .
C41 C42 C64 108.6(10) . .
C42 C43 C44 117.3(10) . .
C42 C43 C20 122.8(10) . .
C44 C43 C20 109.9(9) . .
C45 C44 C22 125.0(11) . .
C45 C44 C43 119.3(10) . .
C22 C44 C43 103.3(9) . .
C44 C45 C65 117.2(11) . .
C44 C45 C46 113.5(11) . .
C65 C45 C46 123.5(11) . .
C24 C46 C47 118.1(12) . .
C24 C46 C45 117.7(12) . .
C47 C46 C45 117.4(11) . .
C48 C47 C46 119.2(13) . .
C48 C47 C67 114.7(12) . .
C46 C47 C67 120.2(11) . .
C47 C48 C26 121.6(12) . .
C47 C48 C49 125.9(12) . .
C26 C48 C49 102.4(10) . .
C69 C49 C50 116.1(11) . .
C69 C49 C48 118.0(10) . .
C50 C49 C48 116.6(11) . .
C51 C50 C49 127.5(10) . .
C51 C50 C27 121.8(10) . .
C49 C50 C27 99.8(9) . .
C50 C51 C52 116.8(9) . .
C50 C51 C30 117.3(10) . .
C52 C51 C30 117.3(9) . .
C53 C52 C51 123.4(10) . .
C53 C52 C70 109.7(10) . .
C51 C52 C70 116.8(10) . .
C54 C53 C52 121.2(10) . .
C54 C53 C72 120.9(9) . .
C52 C53 C72 108.5(10) . .
C53 C54 C55 118.1(10) . .
C53 C54 C31 115.2(10) . .
C55 C54 C31 114.3(10) . .
C56 C55 C33 122.2(10) . .
C56 C55 C54 124.8(10) . .
C33 C55 C54 102.3(9) . .
C55 C56 C73 111.3(10) . .
C55 C56 C57 116.1(9) . .
C73 C56 C57 127.0(8) . .
C35 C57 C56 121.3(9) . .
C35 C57 C58 113.8(11) . .
C56 C57 C58 120.3(10) . .
C59 C58 C57 123.6(15) . .
C59 C58 C75 116.2(12) . .
C57 C58 C75 114.3(9) . .
C58 C59 C37 120.1(12) . .
C58 C59 C60 122.1(12) . .
C37 C59 C60 106.5(9) . .
C61 C60 C39 117.5(12) . .
C61 C60 C59 121.9(10) . .
C39 C60 C59 112.1(10) . .
C60 C61 C62 116.6(11) . .
C60 C61 C76 118.1(11) . .
C62 C61 C76 118.0(11) . .
C61 C62 C41 124.8(13) . .
C61 C62 C63 120.2(13) . .
C41 C62 C63 104.6(12) . .
C78 C63 C62 121.0(13) . .
C78 C63 C64 119.8(13) . .
C62 C63 C64 111.0(11) . .
C65 C64 C63 129.1(12) . .
C65 C64 C42 115.2(13) . .
C63 C64 C42 104.7(10) . .
C64 C65 C45 126.3(12) . .
C64 C65 C66 111.0(11) . .
C45 C65 C66 117.7(11) . .
C67 C66 C79 109.8(11) . .
C67 C66 C65 117.7(12) . .
C79 C66 C65 119.9(11) . .
C66 C67 C68 110.2(12) . .
C66 C67 C47 122.7(12) . .
C68 C67 C47 122.8(14) . .
C67 C68 C80 106.4(13) . .
C67 C68 C69 118.6(14) . .
C80 C68 C69 127.8(14) . .
C49 C69 C70 118.4(12) . .
C49 C69 C68 119.6(12) . .
C70 C69 C68 113.2(12) . .
C69 C70 C52 123.6(12) . .
C69 C70 C71 119.1(10) . .
C52 C70 C71 106.3(10) . .
C81 C71 C70 126.3(10) . .
C81 C71 C72 115.1(10) . .
C70 C71 C72 109.5(10) . .
C73 C72 C71 129.3(11) . .
C73 C72 C53 115.2(10) . .
C71 C72 C53 105.6(9) . .
C72 C73 C56 129.4(11) . .
C72 C73 C74 114.0(11) . .
C56 C73 C74 113.3(9) . .
C75 C74 C82 113.2(9) . .
C75 C74 C73 119.8(10) . .
C82 C74 C73 118.3(9) . .
C74 C75 C76 104.6(10) . .
C74 C75 C58 124.8(9) . .
C76 C75 C58 123.5(9) . .
C75 C76 C77 110.3(11) . .
C75 C76 C61 116.9(11) . .
C77 C76 C61 121.0(12) . .
C78 C77 C76 118.9(11) . .
C78 C77 C82 121.7(12) . .
C76 C77 C82 108.6(10) . .
C79 C78 C63 114.6(12) . .
C79 C78 C77 115.3(10) . .
C63 C78 C77 120.8(11) . .
C78 C79 C80 121.7(13) . .
C78 C79 C66 124.0(12) . .
C80 C79 C66 104.2(11) . .
C81 C80 C68 116.2(13) . .
C81 C80 C79 123.8(14) . .
C68 C80 C79 109.2(13) . .
C82 C81 C80 113.4(12) . .
C82 C81 C71 120.3(11) . .
C80 C81 C71 117.3(11) . .
C81 C82 C77 123.9(13) . .
C81 C82 C74 121.0(11) . .
C77 C82 C74 103.1(10) . .
N1 Ni1 N3 177.67(12) . .
N1 Ni1 N2 89.96(6) . .
N3 Ni1 N2 89.99(6) . .
N1 Ni1 N2 89.96(6) . 6
N3 Ni1 N2 89.99(6) . 6
N2 Ni1 N2 177.66(12) . 6
C84 N1 C84 104.2(3) 6 .
C84 N1 Ni1 127.89(14) 6 .
C84 N1 Ni1 127.89(14) . .
C86 N2 C89 104.3(2) . .
C86 N2 Ni1 127.93(17) . .
C89 N2 Ni1 127.72(17) . .
C91 N3 C91 104.3(3) 6 .
C91 N3 Ni1 127.82(14) 6 .
C91 N3 Ni1 127.82(14) . .
C83 C83 C84 106.52(15) 6 .
C83 C83 C93 128.97(15) 6 .
C84 C83 C93 124.4(2) . .
C85 C84 N1 125.3(2) . .
C85 C84 C83 123.3(2) . .
N1 C84 C83 111.4(2) . .
C84 C85 C86 123.9(2) . .
C84 C85 H85 118.1 . .
C86 C85 H85 118.1 . .
N2 C86 C85 125.0(2) . .
N2 C86 C87 111.5(2) . .
C85 C86 C87 123.4(2) . .
C88 C87 C86 106.3(2) . .
C88 C87 C95 129.1(2) . .
C86 C87 C95 124.6(2) . .
C87 C88 C89 106.3(2) . .
C87 C88 C97 129.1(2) . .
C89 C88 C97 124.5(2) . .
N2 C89 C90 125.2(2) . .
N2 C89 C88 111.5(2) . .
C90 C89 C88 123.2(2) . .
C91 C90 C89 124.0(2) . .
C91 C90 H90 118.0 . .
C89 C90 H90 118.0 . .
C90 C91 N3 125.2(2) . .
C90 C91 C92 123.3(2) . .
N3 C91 C92 111.4(2) . .
C92 C92 C91 106.42(14) 6 .
C92 C92 C99 128.71(15) 6 .
C91 C92 C99 124.7(2) . .
C83 C93 C94 113.1(2) . .
C83 C93 H93A 109.0 . .
C94 C93 H93A 109.0 . .
C83 C93 H93B 109.0 . .
C94 C93 H93B 109.0 . .
H93A C93 H93B 107.8 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C87 C95 C96 113.0(3) . .
C87 C95 H95A 109.0 . .
C96 C95 H95A 109.0 . .
C87 C95 H95B 109.0 . .
C96 C95 H95B 109.0 . .
H95A C95 H95B 107.8 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C88 C97 C98 112.8(3) . .
C88 C97 H97A 109.0 . .
C98 C97 H97A 109.0 . .
C88 C97 H97B 109.0 . .
C98 C97 H97B 109.0 . .
H97A C97 H97B 107.8 . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C92 C99 C100 112.1(2) . .
C92 C99 H99A 109.2 . .
C100 C99 H99A 109.2 . .
C92 C99 H99B 109.2 . .
C100 C99 H99B 109.2 . .
H99A C99 H99B 107.9 . .
C99 C100 H10A 109.5 . .
C99 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C99 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C106 C101 C102 120.8(5) . .
C106 C101 H101 119.6 . .
C102 C101 H101 119.6 . .
C101 C102 C103 119.3(5) . .
C101 C102 H102 120.3 . .
C103 C102 H102 120.3 . .
C104 C103 C102 120.3(5) . .
C104 C103 H103 119.8 . .
C102 C103 H103 119.8 . .
C103 C104 C105 119.7(6) . .
C103 C104 H104 120.1 . .
C105 C104 H104 120.1 . .
C106 C105 C104 120.2(6) . .
C106 C105 H105 119.9 . .
C104 C105 H105 119.9 . .
C101 C106 C105 119.6(6) . .
C101 C106 H106 120.2 . .
C105 C106 H106 120.2 . .
C108 C107 C112 120.0 . .
C108 C107 H107 120.0 . .
C112 C107 H107 120.0 . .
C109 C108 C107 120.0 . .
C109 C108 H108 120.0 . .
C107 C108 H108 120.0 . .
C108 C109 C110 120.0 . .
C108 C109 H109 120.0 . .
C110 C109 H109 120.0 . .
C109 C110 C111 120.0 . .
C109 C110 H110 120.0 . .
C111 C110 H110 120.0 . .
C112 C111 C110 120.0 . .
C112 C111 H111 120.0 . .
C110 C111 H111 120.0 . .
C111 C112 C107 120.0 . .
C111 C112 H112 120.0 . .
C107 C112 H112 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C10 1.366(10) .
C1 C6 1.420(10) .
C1 C2 1.447(9) .
C2 C3 1.378(9) .
C2 C13 1.422(10) .
C3 C4 1.482(9) .
C3 C16 1.490(9) .
C4 C5 1.468(14) .
C4 C18 1.471(10) .
C5 C21 1.404(15) .
C5 C6 1.413(10) .
C6 C7 1.440(16) .
C7 C23 1.404(16) .
C7 C8 1.450(14) .
C8 C9 1.373(14) .
C8 C25 1.411(18) .
C9 C28 1.436(10) .
C9 C10 1.442(10) .
C10 C11 1.451(10) .
C11 C29 1.441(10) .
C11 C12 1.467(14) .
C12 C32 1.379(15) .
C12 C13 1.420(9) .
C13 C14 1.420(16) .
C14 C34 1.409(16) .
C14 C15 1.458(13) .
C15 C16 1.374(13) .
C15 C36 1.412(17) .
C16 C17 1.482(9) .
C17 C38 1.379(14) .
C17 C18 1.466(16) .
C18 C19 1.424(9) .
C19 C20 1.349(13) .
C19 C40 1.452(11) .
C20 C21 1.435(15) .
C20 C43 1.509(15) .
C21 C22 1.451(10) .
C22 C23 1.308(13) .
C22 C44 1.445(10) .
C23 C24 1.462(9) .
C24 C46 1.379(13) .
C24 C25 1.460(15) .
C25 C26 1.310(14) .
C26 C48 1.396(14) .
C26 C27 1.452(12) .
C27 C28 1.367(14) .
C27 C50 1.509(16) .
C28 C29 1.457(16) .
C29 C30 1.399(10) .
C30 C31 1.361(13) .
C30 C51 1.453(12) .
C31 C32 1.422(15) .
C31 C54 1.513(15) .
C32 C33 1.464(9) .
C33 C34 1.309(14) .
C33 C55 1.418(9) .
C34 C35 1.462(10) .
C35 C57 1.369(12) .
C35 C36 1.459(15) .
C36 C37 1.308(15) .
C37 C59 1.398(14) .
C37 C38 1.453(12) .
C38 C39 1.515(18) .
C39 C40 1.378(12) .
C39 C60 1.429(14) .
C40 C41 1.457(12) .
C41 C42 1.427(13) .
C41 C62 1.454(14) .
C42 C43 1.358(14) .
C42 C64 1.477(13) .
C43 C44 1.491(9) .
C44 C45 1.415(10) .
C45 C65 1.437(14) .
C45 C46 1.451(14) .
C46 C47 1.434(15) .
C47 C48 1.374(13) .
C47 C67 1.475(18) .
C48 C49 1.477(13) .
C49 C69 1.403(14) .
C49 C50 1.421(14) .
C50 C51 1.380(12) .
C51 C52 1.433(11) .
C52 C53 1.409(12) .
C52 C70 1.447(14) .
C53 C54 1.357(15) .
C53 C72 1.476(13) .
C54 C55 1.441(9) .
C55 C56 1.405(9) .
C56 C73 1.413(14) .
C56 C57 1.423(13) .
C57 C58 1.450(15) .
C58 C59 1.366(12) .
C58 C75 1.471(19) .
C59 C60 1.467(12) .
C60 C61 1.397(13) .
C61 C62 1.430(15) .
C61 C76 1.491(14) .
C62 C63 1.460(15) .
C63 C78 1.426(14) .
C63 C64 1.474(10) .
C64 C65 1.326(14) .
C65 C66 1.523(13) .
C66 C67 1.388(14) .
C66 C79 1.481(16) .
C67 C68 1.435(15) .
C68 C80 1.458(10) .
C68 C69 1.485(14) .
C69 C70 1.430(15) .
C70 C71 1.448(14) .
C71 C81 1.437(13) .
C71 C72 1.451(9) .
C72 C73 1.348(13) .
C73 C74 1.506(13) .
C74 C75 1.417(13) .
C74 C82 1.489(16) .
C75 C76 1.446(16) .
C76 C77 1.456(10) .
C77 C78 1.432(14) .
C77 C82 1.460(10) .
C78 C79 1.409(15) .
C79 C80 1.471(10) .
C80 C81 1.418(15) .
C81 C82 1.416(15) .
Ni1 N1 1.953(3) .
Ni1 N3 1.956(3) .
Ni1 N2 1.967(2) .
Ni1 N2 1.967(2) 6
N1 C84 1.383(3) 6
N1 C84 1.383(3) .
N2 C86 1.374(3) .
N2 C89 1.375(3) .
N3 C91 1.380(3) 6
N3 C91 1.380(3) .
C83 C83 1.359(5) 6
C83 C84 1.446(3) .
C83 C93 1.501(4) .
C84 C85 1.371(4) .
C85 C86 1.382(4) .
C85 H85 0.9500 .
C86 C87 1.446(4) .
C87 C88 1.360(4) .
C87 C95 1.504(4) .
C88 C89 1.445(3) .
C88 C97 1.508(4) .
C89 C90 1.376(4) .
C90 C91 1.373(4) .
C90 H90 0.9500 .
C91 C92 1.448(3) .
C92 C92 1.361(5) 6
C92 C99 1.496(3) .
C93 C94 1.527(4) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 C96 1.531(5) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 C98 1.534(4) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 C100 1.531(4) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C101 C106 1.378(8) .
C101 C102 1.382(7) .
C101 H101 0.9500 .
C102 C103 1.385(7) .
C102 H102 0.9500 .
C103 C104 1.379(8) .
C103 H103 0.9500 .
C104 C105 1.390(9) .
C104 H104 0.9500 .
C105 C106 1.379(9) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 C108 1.3900 .
C107 C112 1.3900 .
C107 H107 0.9500 .
C108 C109 1.3900 .
C108 H108 0.9500 .
C109 C110 1.3900 .
C109 H109 0.9500 .
C110 C111 1.3900 .
C110 H110 0.9500 .
C111 C112 1.3900 .
C111 H111 0.9500 .
C112 H112 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C10 C1 C2 C3 165.9(12) . .
C6 C1 C2 C3 6.5(16) . .
C10 C1 C2 C13 11.9(19) . .
C6 C1 C2 C13 -147.4(15) . .
C13 C2 C3 C4 144.9(11) . .
C1 C2 C3 C4 -12.2(14) . .
C13 C2 C3 C16 7.5(16) . .
C1 C2 C3 C16 -149.6(11) . .
C2 C3 C4 C5 6.2(16) . .
C16 C3 C4 C5 152.0(10) . .
C2 C3 C4 C18 -139.0(11) . .
C16 C3 C4 C18 6.8(12) . .
C18 C4 C5 C21 -3.8(14) . .
C3 C4 C5 C21 -150.1(10) . .
C18 C4 C5 C6 152.3(12) . .
C3 C4 C5 C6 6.0(16) . .
C21 C5 C6 C1 140.8(15) . .
C4 C5 C6 C1 -12(2) . .
C21 C5 C6 C7 -9.1(19) . .
C4 C5 C6 C7 -162.1(11) . .
C10 C1 C6 C5 -150.9(16) . .
C2 C1 C6 C5 7(2) . .
C10 C1 C6 C7 -5(2) . .
C2 C1 C6 C7 152.1(14) . .
C5 C6 C7 C23 17(2) . .
C1 C6 C7 C23 -134.7(15) . .
C5 C6 C7 C8 150.4(12) . .
C1 C6 C7 C8 -1(2) . .
C23 C7 C8 C9 153.2(10) . .
C6 C7 C8 C9 8.2(18) . .
C23 C7 C8 C25 5.6(12) . .
C6 C7 C8 C25 -139.5(14) . .
C25 C8 C9 C28 -0.8(17) . .
C7 C8 C9 C28 -146.1(12) . .
C25 C8 C9 C10 135.3(16) . .
C7 C8 C9 C10 -10(2) . .
C6 C1 C10 C9 4(2) . .
C2 C1 C10 C9 -155.0(12) . .
C6 C1 C10 C11 145.3(18) . .
C2 C1 C10 C11 -14(2) . .
C8 C9 C10 C1 4(2) . .
C28 C9 C10 C1 144.0(14) . .
C8 C9 C10 C11 -141.1(17) . .
C28 C9 C10 C11 -0.9(18) . .
C1 C10 C11 C29 -139.6(18) . .
C9 C10 C11 C29 2(2) . .
C1 C10 C11 C12 8(3) . .
C9 C10 C11 C12 149.6(19) . .
C29 C11 C12 C32 -5(3) . .
C10 C11 C12 C32 -148.1(19) . .
C29 C11 C12 C13 145.2(18) . .
C10 C11 C12 C13 2(3) . .
C32 C12 C13 C14 -12(2) . .
C11 C12 C13 C14 -158.3(15) . .
C32 C12 C13 C2 141.6(15) . .
C11 C12 C13 C2 -5(2) . .
C3 C2 C13 C14 -5.5(17) . .
C1 C2 C13 C14 148.4(12) . .
C3 C2 C13 C12 -156.3(12) . .
C1 C2 C13 C12 -2.5(19) . .
C12 C13 C14 C34 15.7(19) . .
C2 C13 C14 C34 -137.3(14) . .
C12 C13 C14 C15 153.2(11) . .
C2 C13 C14 C15 0.3(18) . .
C34 C14 C15 C16 148.4(12) . .
C13 C14 C15 C16 3.4(15) . .
C34 C14 C15 C36 6.9(15) . .
C13 C14 C15 C36 -138.1(14) . .
C36 C15 C16 C17 -1.4(16) . .
C14 C15 C16 C17 -142.2(11) . .
C36 C15 C16 C3 139.2(12) . .
C14 C15 C16 C3 -1.6(14) . .
C2 C3 C16 C15 -4.2(17) . .
C4 C3 C16 C15 -148.8(10) . .
C2 C3 C16 C17 140.3(11) . .
C4 C3 C16 C17 -4.3(12) . .
C15 C16 C17 C38 -1.2(18) . .
C3 C16 C17 C38 -144.7(11) . .
C15 C16 C17 C18 144.3(11) . .
C3 C16 C17 C18 0.8(14) . .
C38 C17 C18 C19 -3.3(18) . .
C16 C17 C18 C19 -148.2(11) . .
C38 C17 C18 C4 148.0(11) . .
C16 C17 C18 C4 3.1(14) . .
C5 C4 C18 C19 -9.6(19) . .
C3 C4 C18 C19 139.0(13) . .
C5 C4 C18 C17 -155.0(10) . .
C3 C4 C18 C17 -6.4(14) . .
C17 C18 C19 C20 157.0(11) . .
C4 C18 C19 C20 15.9(17) . .
C17 C18 C19 C40 5.3(16) . .
C4 C18 C19 C40 -135.9(14) . .
C18 C19 C20 C21 -9.7(13) . .
C40 C19 C20 C21 141.1(11) . .
C18 C19 C20 C43 -149.3(9) . .
C40 C19 C20 C43 1.6(12) . .
C6 C5 C21 C20 -142.8(13) . .
C4 C5 C21 C20 8.7(14) . .
C6 C5 C21 C22 -1.5(17) . .
C4 C5 C21 C22 150.0(10) . .
C19 C20 C21 C5 -1.3(16) . .
C43 C20 C21 C5 141.8(10) . .
C19 C20 C21 C22 -146.3(10) . .
C43 C20 C21 C22 -3.1(9) . .
C5 C21 C22 C23 7.0(14) . .
C20 C21 C22 C23 153.3(8) . .
C5 C21 C22 C44 -139.7(11) . .
C20 C21 C22 C44 6.5(10) . .
C44 C22 C23 C7 143.3(10) . .
C21 C22 C23 C7 -0.4(13) . .
C44 C22 C23 C24 -0.8(12) . .
C21 C22 C23 C24 -144.5(9) . .
C6 C7 C23 C22 -13.5(19) . .
C8 C7 C23 C22 -153.3(9) . .
C6 C7 C23 C24 130.0(15) . .
C8 C7 C23 C24 -9.7(12) . .
C22 C23 C24 C46 11.3(15) . .
C7 C23 C24 C46 -134.3(11) . .
C22 C23 C24 C25 156.0(8) . .
C7 C23 C24 C25 10.3(11) . .
C9 C8 C25 C26 -2.8(16) . .
C7 C8 C25 C26 142.2(11) . .
C9 C8 C25 C24 -144.7(11) . .
C7 C8 C25 C24 0.2(11) . .
C46 C24 C25 C26 -1.0(15) . .
C23 C24 C25 C26 -148.6(10) . .
C46 C24 C25 C8 141.8(10) . .
C23 C24 C25 C8 -5.8(9) . .
C8 C25 C26 C48 -139.1(11) . .
C24 C25 C26 C48 -2.3(15) . .
C8 C25 C26 C27 6.2(14) . .
C24 C25 C26 C27 143.0(11) . .
C25 C26 C27 C28 -6.1(14) . .
C48 C26 C27 C28 142.4(9) . .
C25 C26 C27 C50 -150.0(8) . .
C48 C26 C27 C50 -1.5(11) . .
C26 C27 C28 C9 2.5(17) . .
C50 C27 C28 C9 142.2(12) . .
C26 C27 C28 C29 -141.5(12) . .
C50 C27 C28 C29 -1.8(16) . .
C8 C9 C28 C27 0.7(18) . .
C10 C9 C28 C27 -145.7(13) . .
C8 C9 C28 C29 145.9(12) . .
C10 C9 C28 C29 -0.5(15) . .
C10 C11 C29 C30 147.6(15) . .
C12 C11 C29 C30 -1(3) . .
C10 C11 C29 C28 -2.1(19) . .
C12 C11 C29 C28 -150.4(19) . .
C27 C28 C29 C30 1(2) . .
C9 C28 C29 C30 -147.0(13) . .
C27 C28 C29 C11 149.3(14) . .
C9 C28 C29 C11 1.7(17) . .
C11 C29 C30 C31 6(2) . .
C28 C29 C30 C31 150.2(13) . .
C11 C29 C30 C51 -143.2(15) . .
C28 C29 C30 C51 1.0(18) . .
C29 C30 C31 C32 -5.7(16) . .
C51 C30 C31 C32 144.3(10) . .
C29 C30 C31 C54 -144.9(12) . .
C51 C30 C31 C54 5.1(17) . .
C13 C12 C32 C31 -140.6(14) . .
C11 C12 C32 C31 6(2) . .
C13 C12 C32 C33 3(2) . .
C11 C12 C32 C33 149.1(15) . .
C30 C31 C32 C12 -0.6(17) . .
C54 C31 C32 C12 146.5(11) . .
C30 C31 C32 C33 -145.5(11) . .
C54 C31 C32 C33 1.6(11) . .
C12 C32 C33 C34 4.8(18) . .
C31 C32 C33 C34 152.4(13) . .
C12 C32 C33 C55 -143.3(11) . .
C31 C32 C33 C55 4.2(12) . .
C55 C33 C34 C14 144.2(13) . .
C32 C33 C34 C14 -1(2) . .
C55 C33 C34 C35 1(2) . .
C32 C33 C34 C35 -145.0(13) . .
C13 C14 C34 C33 -10(2) . .
C15 C14 C34 C33 -153.6(14) . .
C13 C14 C34 C35 137.4(12) . .
C15 C14 C34 C35 -6.5(16) . .
C33 C34 C35 C57 9(2) . .
C14 C34 C35 C57 -137.4(12) . .
C33 C34 C35 C36 150.9(16) . .
C14 C34 C35 C36 4.4(19) . .
C16 C15 C36 C37 4(2) . .
C14 C15 C36 C37 145.6(15) . .
C16 C15 C36 C35 -146.2(11) . .
C14 C15 C36 C35 -4.3(16) . .
C57 C35 C36 C37 -10(2) . .
C34 C35 C36 C37 -151.2(16) . .
C57 C35 C36 C15 140.9(11) . .
C34 C35 C36 C15 0.0(18) . .
C15 C36 C37 C59 -141.1(14) . .
C35 C36 C37 C59 3(2) . .
C15 C36 C37 C38 -3(2) . .
C35 C36 C37 C38 141.6(14) . .
C18 C17 C38 C37 -140.1(11) . .
C16 C17 C38 C37 2.0(16) . .
C18 C17 C38 C39 -1.1(16) . .
C16 C17 C38 C39 141.0(11) . .
C36 C37 C38 C17 0.0(16) . .
C59 C37 C38 C17 141.3(10) . .
C36 C37 C38 C39 -144.1(12) . .
C59 C37 C38 C39 -2.7(9) . .
C17 C38 C39 C40 3.5(12) . .
C37 C38 C39 C40 146.3(7) . .
C17 C38 C39 C60 -142.7(9) . .
C37 C38 C39 C60 0.1(8) . .
C60 C39 C40 C19 135.0(12) . .
C38 C39 C40 C19 -1.5(11) . .
C60 C39 C40 C41 -13.6(14) . .
C38 C39 C40 C41 -150.1(8) . .
C20 C19 C40 C39 -150.1(8) . .
C18 C19 C40 C39 -2.9(13) . .
C20 C19 C40 C41 -1.9(12) . .
C18 C19 C40 C41 145.3(8) . .
C39 C40 C41 C42 149.4(10) . .
C19 C40 C41 C42 -1.1(14) . .
C39 C40 C41 C62 6.4(13) . .
C19 C40 C41 C62 -144.1(10) . .
C62 C41 C42 C43 149.3(9) . .
C40 C41 C42 C43 4.2(15) . .
C62 C41 C42 C64 1.0(12) . .
C40 C41 C42 C64 -144.1(10) . .
C41 C42 C43 C44 -146.7(10) . .
C64 C42 C43 C44 -3.7(14) . .
C41 C42 C43 C20 -4.7(13) . .
C64 C42 C43 C20 138.3(11) . .
C19 C20 C43 C42 1.9(12) . .
C21 C20 C43 C42 -145.5(9) . .
C19 C20 C43 C44 146.4(8) . .
C21 C20 C43 C44 -1.0(9) . .
C23 C22 C44 C45 -10.9(15) . .
C21 C22 C44 C45 134.3(13) . .
C23 C22 C44 C43 -152.0(8) . .
C21 C22 C44 C43 -6.8(9) . .
C42 C43 C44 C45 7.5(15) . .
C20 C43 C44 C45 -139.2(11) . .
C42 C43 C44 C22 151.3(8) . .
C20 C43 C44 C22 4.6(9) . .
C22 C44 C45 C65 -142.3(11) . .
C43 C44 C45 C65 -6.8(18) . .
C22 C44 C45 C46 11.8(19) . .
C43 C44 C45 C46 147.3(11) . .
C25 C24 C46 C47 1.2(15) . .
C23 C24 C46 C47 140.5(11) . .
C25 C24 C46 C45 -149.2(12) . .
C23 C24 C46 C45 -10.0(17) . .
C44 C45 C46 C24 -1.7(18) . .
C65 C45 C46 C24 150.6(12) . .
C44 C45 C46 C47 -152.3(11) . .
C65 C45 C46 C47 0(2) . .
C24 C46 C47 C48 1.8(16) . .
C45 C46 C47 C48 152.4(12) . .
C24 C46 C47 C67 -149.6(11) . .
C45 C46 C47 C67 0.9(18) . .
C46 C47 C48 C26 -5.2(16) . .
C67 C47 C48 C26 147.7(11) . .
C46 C47 C48 C49 -144.2(12) . .
C67 C47 C48 C49 8.8(16) . .
C25 C26 C48 C47 5.6(16) . .
C27 C26 C48 C47 -142.4(11) . .
C25 C26 C48 C49 152.6(9) . .
C27 C26 C48 C49 4.6(11) . .
C47 C48 C49 C69 -7.2(16) . .
C26 C48 C49 C69 -152.3(10) . .
C47 C48 C49 C50 138.3(11) . .
C26 C48 C49 C50 -6.8(11) . .
C69 C49 C50 C51 8.0(15) . .
C48 C49 C50 C51 -138.1(11) . .
C69 C49 C50 C27 151.9(10) . .
C48 C49 C50 C27 5.7(10) . .
C28 C27 C50 C51 1.4(14) . .
C26 C27 C50 C51 144.1(8) . .
C28 C27 C50 C49 -145.1(10) . .
C26 C27 C50 C49 -2.4(9) . .
C49 C50 C51 C52 -10.0(13) . .
C27 C50 C51 C52 -146.8(8) . .
C49 C50 C51 C30 137.1(10) . .
C27 C50 C51 C30 0.3(11) . .
C31 C30 C51 C50 -150.1(10) . .
C29 C30 C51 C50 -1.4(12) . .
C31 C30 C51 C52 -3.2(13) . .
C29 C30 C51 C52 145.5(10) . .
C50 C51 C52 C53 145.4(8) . .
C30 C51 C52 C53 -1.7(12) . .
C50 C51 C52 C70 3.5(12) . .
C30 C51 C52 C70 -143.6(8) . .
C51 C52 C53 C54 5.0(13) . .
C70 C52 C53 C54 149.2(9) . .
C51 C52 C53 C72 -141.6(9) . .
C70 C52 C53 C72 2.6(10) . .
C52 C53 C54 C55 -143.2(9) . .
C72 C53 C54 C55 -0.6(13) . .
C52 C53 C54 C31 -3.1(13) . .
C72 C53 C54 C31 139.5(10) . .
C30 C31 C54 C53 -2.0(17) . .
C32 C31 C54 C53 -148.7(9) . .
C30 C31 C54 C55 139.6(12) . .
C32 C31 C54 C55 -7.1(12) . .
C34 C33 C55 C56 -11.2(17) . .
C32 C33 C55 C56 137.7(10) . .
C34 C33 C55 C54 -157.0(13) . .
C32 C33 C55 C54 -8.0(11) . .
C53 C54 C55 C56 5.3(16) . .
C31 C54 C55 C56 -135.1(11) . .
C53 C54 C55 C33 149.9(9) . .
C31 C54 C55 C33 9.5(12) . .
C33 C55 C56 C73 -144.1(11) . .
C54 C55 C56 C73 -6.1(15) . .
C33 C55 C56 C57 11.4(14) . .
C54 C55 C56 C57 149.5(10) . .
C36 C35 C57 C56 -145.5(12) . .
C34 C35 C57 C56 -8.5(16) . .
C36 C35 C57 C58 10.4(15) . .
C34 C35 C57 C58 147.4(12) . .
C55 C56 C57 C35 -1.4(13) . .
C73 C56 C57 C35 149.8(11) . .
C55 C56 C57 C58 -155.7(8) . .
C73 C56 C57 C58 -4.5(15) . .
C35 C57 C58 C59 -5.6(12) . .
C56 C57 C58 C59 150.5(9) . .
C35 C57 C58 C75 -157.5(7) . .
C56 C57 C58 C75 -1.3(10) . .
C57 C58 C59 C37 -0.5(12) . .
C75 C58 C59 C37 150.8(9) . .
C57 C58 C59 C60 -139.0(11) . .
C75 C58 C59 C60 12.3(12) . .
C36 C37 C59 C58 1.7(15) . .
C38 C37 C59 C58 -140.0(8) . .
C36 C37 C59 C60 145.8(12) . .
C38 C37 C59 C60 4.1(9) . .
C40 C39 C60 C61 10.2(15) . .
C38 C39 C60 C61 151.1(8) . .
C40 C39 C60 C59 -138.4(11) . .
C38 C39 C60 C59 2.5(8) . .
C58 C59 C60 C61 -8.0(14) . .
C37 C59 C60 C61 -151.2(9) . .
C58 C59 C60 C39 139.1(9) . .
C37 C59 C60 C39 -4.2(9) . .
C39 C60 C61 C62 0.7(12) . .
C59 C60 C61 C62 146.0(10) . .
C39 C60 C61 C76 -148.8(12) . .
C59 C60 C61 C76 -3.5(15) . .
C60 C61 C62 C41 -6.8(17) . .
C76 C61 C62 C41 142.8(14) . .
C60 C61 C62 C63 -146.3(12) . .
C76 C61 C62 C63 3.3(19) . .
C42 C41 C62 C61 -143.9(12) . .
C40 C41 C62 C61 3.1(18) . .
C42 C41 C62 C63 0.7(13) . .
C40 C41 C62 C63 147.7(10) . .
C61 C62 C63 C78 -4(2) . .
C41 C62 C63 C78 -150.5(12) . .
C61 C62 C63 C64 144.4(12) . .
C41 C62 C63 C64 -2.1(14) . .
C78 C63 C64 C65 10.2(19) . .
C62 C63 C64 C65 -138.6(12) . .
C78 C63 C64 C42 151.5(11) . .
C62 C63 C64 C42 2.7(13) . .
C43 C42 C64 C65 -0.5(15) . .
C41 C42 C64 C65 145.4(10) . .
C43 C42 C64 C63 -148.1(10) . .
C41 C42 C64 C63 -2.2(11) . .
C63 C64 C65 C45 139.3(15) . .
C42 C64 C65 C45 1.3(17) . .
C63 C64 C65 C66 -15.0(16) . .
C42 C64 C65 C66 -153.0(9) . .
C44 C45 C65 C64 2(2) . .
C46 C45 C65 C64 -148.8(13) . .
C44 C45 C65 C66 155.3(11) . .
C46 C45 C65 C66 4.0(19) . .
C64 C65 C66 C67 147.8(12) . .
C45 C65 C66 C67 -8.9(16) . .
C64 C65 C66 C79 9.8(13) . .
C45 C65 C66 C79 -146.9(12) . .
C79 C66 C67 C68 -5.1(18) . .
C65 C66 C67 C68 -147.1(14) . .
C79 C66 C67 C47 152.2(12) . .
C65 C66 C67 C47 10.2(19) . .
C48 C47 C67 C66 -159.1(13) . .
C46 C47 C67 C66 -6.4(19) . .
C48 C47 C67 C68 -5(2) . .
C46 C47 C67 C68 148.1(16) . .
C66 C67 C68 C80 4(2) . .
C47 C67 C68 C80 -153.4(15) . .
C66 C67 C68 C69 156.5(17) . .
C47 C67 C68 C69 -1(3) . .
C50 C49 C69 C70 0.4(16) . .
C48 C49 C69 C70 146.1(12) . .
C50 C49 C69 C68 -144.7(14) . .
C48 C49 C69 C68 0.9(19) . .
C67 C68 C69 C49 3(3) . .
C80 C68 C69 C49 149(2) . .
C67 C68 C69 C70 -144.2(17) . .
C80 C68 C69 C70 2(3) . .
C49 C69 C70 C52 -6.1(19) . .
C68 C69 C70 C52 141.1(14) . .
C49 C69 C70 C71 -145.3(11) . .
C68 C69 C70 C71 2.0(19) . .
C53 C52 C70 C69 -142.8(12) . .
C51 C52 C70 C69 4.1(16) . .
C53 C52 C70 C71 0.7(11) . .
C51 C52 C70 C71 147.6(8) . .
C69 C70 C71 C81 -3.4(17) . .
C52 C70 C71 C81 -148.8(9) . .
C69 C70 C71 C72 141.6(11) . .
C52 C70 C71 C72 -3.8(11) . .
C81 C71 C72 C73 11.4(16) . .
C70 C71 C72 C73 -137.9(13) . .
C81 C71 C72 C53 154.6(8) . .
C70 C71 C72 C53 5.3(11) . .
C54 C53 C72 C73 -2.4(13) . .
C52 C53 C72 C73 144.4(9) . .
C54 C53 C72 C71 -151.6(10) . .
C52 C53 C72 C71 -4.8(10) . .
C71 C72 C73 C56 141.5(13) . .
C53 C72 C73 C56 1.2(18) . .
C71 C72 C73 C74 -16.5(16) . .
C53 C72 C73 C74 -156.9(8) . .
C55 C56 C73 C72 2.8(18) . .
C57 C56 C73 C72 -149.5(10) . .
C55 C56 C73 C74 161.0(8) . .
C57 C56 C73 C74 8.7(16) . .
C72 C73 C74 C75 154.3(9) . .
C56 C73 C74 C75 -7.4(14) . .
C72 C73 C74 C82 8.7(14) . .
C56 C73 C74 C82 -153.0(11) . .
C82 C74 C75 C76 -1.4(14) . .
C73 C74 C75 C76 -148.6(11) . .
C82 C74 C75 C58 149.7(11) . .
C73 C74 C75 C58 2.4(12) . .
C59 C58 C75 C74 -152.0(8) . .
C57 C58 C75 C74 2.1(11) . .
C59 C58 C75 C76 -6.1(15) . .
C57 C58 C75 C76 148.0(12) . .
C74 C75 C76 C77 3.6(16) . .
C58 C75 C76 C77 -147.9(10) . .
C74 C75 C76 C61 147.0(12) . .
C58 C75 C76 C61 -5(2) . .
C60 C61 C76 C75 9.1(19) . .
C62 C61 C76 C75 -140.0(13) . .
C60 C61 C76 C77 148.4(13) . .
C62 C61 C76 C77 -1(2) . .
C75 C76 C77 C78 140.4(11) . .
C61 C76 C77 C78 -1(2) . .
C75 C76 C77 C82 -4.7(19) . .
C61 C76 C77 C82 -146.2(15) . .
C62 C63 C78 C79 147.1(13) . .
C64 C63 C78 C79 1.4(16) . .
C62 C63 C78 C77 1.9(18) . .
C64 C63 C78 C77 -143.8(11) . .
C76 C77 C78 C79 -144.3(13) . .
C82 C77 C78 C79 -4.0(16) . .
C76 C77 C78 C63 0.6(17) . .
C82 C77 C78 C63 141.0(13) . .
C63 C78 C79 C80 -145.1(14) . .
C77 C78 C79 C80 2.1(18) . .
C63 C78 C79 C66 -5.2(16) . .
C77 C78 C79 C66 142.0(11) . .
C67 C66 C79 C78 -141.4(13) . .
C65 C66 C79 C78 -0.4(17) . .
C67 C66 C79 C80 4.2(14) . .
C65 C66 C79 C80 145.2(12) . .
C67 C68 C80 C81 144.8(16) . .
C69 C68 C80 C81 -4(3) . .
C67 C68 C80 C79 -1(2) . .
C69 C68 C80 C79 -150.4(19) . .
C78 C79 C80 C81 2(2) . .
C66 C79 C80 C81 -144.5(15) . .
C78 C79 C80 C68 144.8(16) . .
C66 C79 C80 C68 -1.8(18) . .
C68 C80 C81 C82 -144.4(17) . .
C79 C80 C81 C82 -4(2) . .
C68 C80 C81 C71 3(2) . .
C79 C80 C81 C71 143.4(14) . .
C70 C71 C81 C82 145.6(13) . .
C72 C71 C81 C82 2.3(16) . .
C70 C71 C81 C80 0.6(17) . .
C72 C71 C81 C80 -142.7(12) . .
C80 C81 C82 C77 2(2) . .
C71 C81 C82 C77 -144.3(13) . .
C80 C81 C82 C74 138.1(14) . .
C71 C81 C82 C74 -8(2) . .
C78 C77 C82 C81 2(2) . .
C76 C77 C82 C81 146.0(15) . .
C78 C77 C82 C74 -140.3(10) . .
C76 C77 C82 C74 3.5(17) . .
C75 C74 C82 C81 -145.2(12) . .
C73 C74 C82 C81 2.6(19) . .
C75 C74 C82 C77 -1.3(15) . .
C73 C74 C82 C77 146.4(10) . .
N3 Ni1 N1 C84 88.7(3) . 6
N2 Ni1 N1 C84 177.5(3) . 6
N2 Ni1 N1 C84 -0.2(3) 6 6
N3 Ni1 N1 C84 -88.7(3) . .
N2 Ni1 N1 C84 0.2(3) . .
N2 Ni1 N1 C84 -177.5(3) 6 .
N1 Ni1 N2 C86 0.5(2) . .
N3 Ni1 N2 C86 178.1(2) . .
N2 Ni1 N2 C86 89(3) 6 .
N1 Ni1 N2 C89 -177.8(2) . .
N3 Ni1 N2 C89 -0.1(2) . .
N2 Ni1 N2 C89 -90(3) 6 .
N1 Ni1 N3 C91 -88.1(3) . 6
N2 Ni1 N3 C91 -176.9(3) . 6
N2 Ni1 N3 C91 0.7(3) 6 6
N1 Ni1 N3 C91 88.1(3) . .
N2 Ni1 N3 C91 -0.7(3) . .
N2 Ni1 N3 C91 176.9(3) 6 .
C84 N1 C84 C85 -179.55(17) 6 .
Ni1 N1 C84 C85 -1.7(4) . .
C84 N1 C84 C83 -1.1(4) 6 .
Ni1 N1 C84 C83 176.7(2) . .
C83 C83 C84 C85 179.2(2) 6 .
C93 C83 C84 C85 2.0(4) . .
C83 C83 C84 N1 0.7(2) 6 .
C93 C83 C84 N1 -176.5(3) . .
N1 C84 C85 C86 2.8(4) . .
C83 C84 C85 C86 -175.5(2) . .
C89 N2 C86 C85 178.9(2) . .
Ni1 N2 C86 C85 0.3(4) . .
C89 N2 C86 C87 0.8(3) . .
Ni1 N2 C86 C87 -177.76(17) . .
C84 C85 C86 N2 -2.1(4) . .
C84 C85 C86 C87 175.8(3) . .
N2 C86 C87 C88 -0.8(3) . .
C85 C86 C87 C88 -179.0(2) . .
N2 C86 C87 C95 176.8(3) . .
C85 C86 C87 C95 -1.3(4) . .
C86 C87 C88 C89 0.4(3) . .
C95 C87 C88 C89 -177.0(3) . .
C86 C87 C88 C97 178.8(3) . .
C95 C87 C88 C97 1.3(5) . .
C86 N2 C89 C90 -178.9(2) . .
Ni1 N2 C89 C90 -0.4(4) . .
C86 N2 C89 C88 -0.5(3) . .
Ni1 N2 C89 C88 178.05(17) . .
C87 C88 C89 N2 0.0(3) . .
C97 C88 C89 N2 -178.4(2) . .
C87 C88 C89 C90 178.5(2) . .
C97 C88 C89 C90 0.0(4) . .
N2 C89 C90 C91 1.7(4) . .
C88 C89 C90 C91 -176.5(2) . .
C89 C90 C91 N3 -2.6(4) . .
C89 C90 C91 C92 176.3(2) . .
C91 N3 C91 C90 179.05(16) 6 .
Ni1 N3 C91 C90 2.1(4) . .
C91 N3 C91 C92 0.1(4) 6 .
Ni1 N3 C91 C92 -176.9(2) . .
C90 C91 C92 C92 -179.1(2) . 6
N3 C91 C92 C92 0.0(2) . 6
C90 C91 C92 C99 -3.9(4) . .
N3 C91 C92 C99 175.2(2) . .
C83 C83 C93 C94 -102.5(2) 6 .
C84 C83 C93 C94 74.0(4) . .
C88 C87 C95 C96 101.1(4) . .
C86 C87 C95 C96 -75.9(4) . .
C87 C88 C97 C98 -101.5(3) . .
C89 C88 C97 C98 76.6(4) . .
C92 C92 C99 C100 94.6(2) 6 .
C91 C92 C99 C100 -79.4(3) . .
C106 C101 C102 C103 0.0 . .
C101 C102 C103 C104 0.0 . .
C102 C103 C104 C105 0.0 . .
C103 C104 C105 C106 0.0 . .
C102 C101 C106 C105 0.0 . .
C104 C105 C106 C101 0.0 . .
C112 C107 C108 C109 0.0 . .
C107 C108 C109 C110 0.0 . .
C108 C109 C110 C111 0.0 . .
C109 C110 C111 C112 0.0 . .
C110 C111 C112 C107 0.0 . .
C108 C107 C112 C111 0.0 . .
