#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/03/4120368.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_4120368
loop_
_publ_author_name
'Wenjun Zhang'
'Mitsuaki Suzuki'
'Yunpeng Xie'
'Lipiao Bao'
'Wenting Cai'
'Zdenek Slanina'
'Shigeru Nagase'
'Ming Xu'
'Takeshi Akasaka'
'Xing Lu'
_publ_contact_author_address
;School of Materials Science and Engineering
Huazhong University of Science and Technology
Wuhan, Hubei 430074, China
;
_publ_contact_author_email       lux@hust.edu.cn
_publ_contact_author_fax         +86-87559404
_publ_contact_author_name        'Xing LU'
_publ_contact_author_phone       +86-87559404
_publ_section_title
;
 Molecular Structure and Chemical Property of a Divalent Metallofullerene
 Yb@C2(13)-C84
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12730
_journal_page_last               12735
_journal_paper_doi               10.1021/ja405223t
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'Yb C82, Ni N4 C36 H44, 1.2(C S2), 0.8(C6 H6)'
_chemical_formula_sum            'C128 H48.8 N4 Ni S2.4 Yb'
_chemical_formula_weight         1951.20
_chemical_name_common
'Yb@C2(13)-C84/NiOEP/1.2carbon disulfide/0.8benzene'
_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                 96.340(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2813(8)
_cell_length_b                   15.0472(5)
_cell_length_c                   20.1080(6)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    90
_cell_measurement_theta_max      28.98
_cell_measurement_theta_min      2.51
_cell_volume                     7602.6(4)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36745
_diffrn_reflns_theta_full        29.36
_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.6531
_exptl_absorpt_correction_T_min  0.4947
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       block
_exptl_crystal_F_000             3925
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         2.152
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         10514
_refine_ls_number_restraints     782
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1433P)²+33.9889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2306
_refine_ls_wR_factor_ref         0.2438
_reflns_number_gt                8875
_reflns_number_total             10514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja405223t_si_003.cif
_cod_data_source_block           ybc84
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C128 H48.80 N4 Ni S2.40 Yb'
_cod_database_code               4120368
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 0.83631(3) 0.09635(4) 0.86241(3) 0.03831(19) Uani 0.27 1 d PU A -2
Yb2 Yb 0.84707(12) 0.09024(19) 0.7837(2) 0.0686(8) Uani 0.09 1 d PU . -3
Yb3 Yb 0.8741(6) 0.0350(9) 0.8476(7) 0.099(4) Uiso 0.03 1 d P B -4
Yb4 Yb 0.8542(4) -0.0943(7) 0.8330(7) 0.064(2) Uiso 0.03 1 d P C -6
Yb5 Yb 0.8012(8) 0.0875(13) 0.7430(9) 0.084(4) Uiso 0.02 1 d P D -7
Yb6 Yb 0.7961(10) 0.0781(16) 0.8820(12) 0.106(6) Uiso 0.02 1 d P E -5
Yb7 Yb 0.8310(4) 0.0715(6) 0.7483(5) 0.0335(16) Uiso 0.02 1 d P . 3
Yb8 Yb 0.7816(5) 0.0000 0.8982(6) 0.035(2) Uiso 0.01 1 d P B 4
Yb9 Yb 0.7575(6) 0.0000 0.8763(8) 0.046(3) Uiso 0.01 1 d P E 5
C1 C 0.7180(3) 0.1737(6) 0.6849(4) 0.0872(19) Uani 1 1 d DU F -1
C2 C 0.7483(4) 0.1351(6) 0.6363(4) 0.087(2) Uani 1 1 d DU F -1
C3 C 0.8046(5) 0.1484(10) 0.6381(7) 0.047(2) Uani 0.50 1 d PDU F -1
C4 C 0.8249(4) 0.2143(5) 0.6807(4) 0.0393(15) Uani 0.50 1 d PDU F -1
C5 C 0.7943(3) 0.2593(6) 0.7252(4) 0.0443(16) Uani 0.50 1 d PDU F -1
C6 C 0.7421(7) 0.2297(19) 0.7339(9) 0.057(3) Uani 0.50 1 d PDU F -1
C7 C 0.7252(4) 0.2312(7) 0.8008(6) 0.058(2) Uani 0.50 1 d PDU F -1
C8 C 0.6864(6) 0.1678(12) 0.8150(7) 0.061(3) Uani 0.50 1 d PDU F -1
C9 C 0.6632(4) 0.1048(8) 0.7655(6) 0.061(2) Uani 0.50 1 d PDU F -1
C10 C 0.6762(4) 0.1118(8) 0.6999(5) 0.057(2) Uani 0.50 1 d PDU F -1
C11 C 0.6761(5) 0.0410(9) 0.6523(6) 0.066(3) Uani 0.50 1 d PDU F -1
C12 C 0.7212(4) 0.0500(8) 0.6151(5) 0.065(2) Uani 0.50 1 d PDU F -1
C13 C 0.7519(4) -0.0160(7) 0.5990(4) 0.055(2) Uani 0.50 1 d PDU F -1
C14 C 0.8087(3) -0.0047(13) 0.6024(3) 0.0469(16) Uani 0.50 1 d PDU F -1
C15 C 0.8371(6) 0.0716(9) 0.6257(8) 0.045(2) Uani 0.50 1 d PDU F -1
C16 C 0.8880(4) 0.0627(7) 0.6625(4) 0.0392(16) Uani 0.50 1 d PDU F -1
C17 C 0.9104(3) 0.1296(6) 0.7095(4) 0.0405(15) Uani 0.50 1 d PDU F -1
C18 C 0.8801(4) 0.2071(7) 0.7130(4) 0.0396(17) Uani 0.50 1 d PDU F -1
C19 C 0.8846(3) 0.2583(6) 0.7732(4) 0.0447(16) Uani 0.50 1 d PDU F -1
C20 C 0.8312(4) 0.2904(7) 0.7810(4) 0.0480(17) Uani 0.50 1 d PDU F -1
C21 C 0.8144(4) 0.2949(7) 0.8413(5) 0.049(2) Uani 0.50 1 d PDU F -1
C22 C 0.7617(4) 0.2663(6) 0.8524(5) 0.0550(19) Uani 0.50 1 d PDU F -1
C23 C 0.7640(6) 0.2292(8) 0.9186(6) 0.058(2) Uani 0.50 1 d PDU F -1
C24 C 0.7296(5) 0.1691(8) 0.9359(5) 0.059(2) Uani 0.50 1 d PDU F -1
C25 C 0.6876(4) 0.1390(8) 0.8833(5) 0.064(2) Uani 0.50 1 d PDU F -1
C26 C 0.6725(4) 0.0518(8) 0.9049(6) 0.066(2) Uani 0.50 1 d PDU F -1
C27 C 0.6547(4) -0.0144(8) 0.8541(5) 0.070(2) Uani 0.50 1 d PDU F -1
C28 C 0.6458(3) 0.0134(9) 0.7851(5) 0.065(2) Uani 0.50 1 d PDU F -1
C29 C 0.6475(3) -0.0548(7) 0.7350(5) 0.0544(19) Uani 0.50 1 d PDU F -1
C30 C 0.6638(5) -0.0396(9) 0.6722(6) 0.065(3) Uani 0.50 1 d PDU F -1
C31 C 0.6951(4) -0.1161(7) 0.6532(5) 0.060(2) Uani 0.50 1 d PDU F -1
C32 C 0.7366(4) -0.1023(8) 0.6169(5) 0.056(2) Uani 0.50 1 d PDU F -1
C33 C 0.7868(5) -0.1509(9) 0.6357(7) 0.042(2) Uani 0.50 1 d PDU F -1
C34 C 0.8284(5) -0.0920(9) 0.6195(8) 0.043(2) Uani 0.50 1 d PDU F -1
C35 C 0.8762(4) -0.1041(7) 0.6526(5) 0.0467(19) Uani 0.50 1 d PDU F -1
C36 C 0.9089(3) -0.0250(5) 0.6730(4) 0.0402(18) Uani 0.50 1 d PDU F -1
C37 C 0.9424(3) -0.0530(6) 0.7311(4) 0.0422(16) Uani 0.50 1 d PDU F -1
C38 C 0.9629(2) 0.0118(8) 0.7810(4) 0.047(2) Uani 0.50 1 d PDU F -1
C39 C 0.9490(3) 0.1031(6) 0.7685(4) 0.0394(16) Uani 0.50 1 d PDU F -1
C40 C 0.9501(4) 0.1612(9) 0.8251(6) 0.042(2) Uani 0.50 1 d PDU F -1
C41 C 0.9175(4) 0.2362(7) 0.8272(5) 0.046(2) Uani 0.50 1 d PDU F -1
C42 C 0.8989(4) 0.2420(7) 0.8940(5) 0.045(2) Uani 0.50 1 d PDU F -1
C43 C 0.8488(5) 0.2714(7) 0.8993(5) 0.052(2) Uani 0.50 1 d PDU F -1
C44 C 0.8190(5) 0.2244(7) 0.9463(5) 0.053(2) Uani 0.50 1 d PDU F -1
C45 C 0.8397(5) 0.1496(7) 0.9842(5) 0.048(2) Uani 0.50 1 d PDU F -1
C46 C 0.8000(4) 0.0882(9) 1.0033(7) 0.054(2) Uani 0.50 1 d PDU F -1
C47 C 0.7460(4) 0.1015(8) 0.9816(5) 0.059(2) Uani 0.50 1 d PDU F -1
C48 C 0.7085(5) 0.0257(7) 0.9633(6) 0.065(3) Uani 0.50 1 d PDU F -1
C49 C 0.7283(5) -0.0623(9) 0.9772(5) 0.063(2) Uani 0.50 1 d PDU F -1
C50 C 0.7033(5) -0.1264(8) 0.9295(5) 0.064(2) Uani 0.50 1 d PDU F -1
C51 C 0.6654(4) -0.1011(8) 0.8711(6) 0.062(2) Uani 0.50 1 d PDU F -1
C52 C 0.6760(6) -0.1650(12) 0.8201(7) 0.055(3) Uani 0.50 1 d PDU F -1
C53 C 0.6657(4) -0.1444(7) 0.7544(5) 0.056(2) Uani 0.50 1 d PDU F -1
C54 C 0.6975(4) -0.1771(8) 0.7095(5) 0.060(2) Uani 0.50 1 d PDU F -1
C55 C 0.7465(6) -0.2268(16) 0.7272(7) 0.043(2) Uani 0.50 1 d PDU F -1
C56 C 0.7928(4) -0.2130(6) 0.6898(4) 0.0463(17) Uani 0.50 1 d PDU F -1
C57 C 0.8469(4) -0.2240(6) 0.7206(5) 0.0505(18) Uani 0.50 1 d PDU F -1
C58 C 0.8879(4) -0.1716(8) 0.7004(5) 0.051(2) Uani 0.50 1 d PDU F -1
C59 C 0.9329(4) -0.1378(7) 0.7490(5) 0.0482(18) Uani 0.50 1 d PDU F -1
C60 C 0.9359(5) -0.1705(10) 0.8160(7) 0.054(3) Uani 0.50 1 d PDU F -1
C61 C 0.9597(4) -0.1082(7) 0.8657(6) 0.050(2) Uani 0.50 1 d PDU F -1
C62 C 0.9748(3) -0.0188(6) 0.8451(4) 0.051(2) Uani 0.50 1 d PDU F -1
C63 C 0.9689(3) 0.0383(6) 0.9015(4) 0.0508(18) Uani 0.50 1 d PDU F -1
C64 C 0.9574(4) 0.1260(7) 0.8931(5) 0.048(2) Uani 0.50 1 d PDU F -1
C65 C 0.9237(4) 0.1685(7) 0.9315(5) 0.049(2) Uani 0.50 1 d PDU F -1
C66 C 0.8938(5) 0.1201(7) 0.9761(5) 0.050(2) Uani 0.50 1 d PDU F -1
C67 C 0.9087(4) 0.0281(6) 0.9877(4) 0.0501(19) Uani 0.50 1 d PDU F -1
C68 C 0.8692(4) -0.0289(6) 1.0098(4) 0.052(2) Uani 0.50 1 d PDU F -1
C69 C 0.8167(3) -0.0035(12) 1.0178(3) 0.0538(16) Uani 0.50 1 d PDU F -1
C70 C 0.7809(5) -0.0736(9) 1.0055(6) 0.060(2) Uani 0.50 1 d PDU F -1
C71 C 0.8121(5) -0.1502(8) 0.9869(5) 0.054(2) Uani 0.50 1 d PDU F -1
C72 C 0.7898(5) -0.2123(7) 0.9376(5) 0.052(2) Uani 0.50 1 d PDU F -1
C73 C 0.7345(5) -0.1996(8) 0.9104(6) 0.055(2) Uani 0.50 1 d PDU F -1
C74 C 0.7198(4) -0.2226(6) 0.8427(5) 0.0472(17) Uani 0.50 1 d PDU F -1
C75 C 0.7546(4) -0.2502(6) 0.7976(4) 0.0469(17) Uani 0.50 1 d PDU F -1
C76 C 0.8082(4) -0.2667(7) 0.8234(6) 0.052(2) Uani 0.50 1 d PDU F -1
C77 C 0.8542(4) -0.2553(6) 0.7901(5) 0.0493(18) Uani 0.50 1 d PDU F -1
C78 C 0.8974(4) -0.2305(8) 0.8353(6) 0.054(2) Uani 0.50 1 d PDU F -1
C79 C 0.8802(4) -0.2267(8) 0.9026(5) 0.050(2) Uani 0.50 1 d PDU F -1
C80 C 0.9017(5) -0.1599(8) 0.9485(5) 0.052(2) Uani 0.50 1 d PDU F -1
C81 C 0.9421(4) -0.1019(7) 0.9308(5) 0.0529(19) Uani 0.50 1 d PDU F -1
C82 C 0.9462(3) -0.0133(10) 0.9524(4) 0.052(2) Uani 0.50 1 d PDU F -1
C83 C 0.8672(5) -0.1232(8) 0.9901(5) 0.055(3) Uani 0.50 1 d PD F -1
C84 C 0.8242(4) -0.2500(7) 0.8965(5) 0.050(2) Uani 0.50 1 d PD F -1
Ni1 Ni 0.982887(18) 0.0000 0.58029(2) 0.01518(14) Uani 1 2 d S . 5
N1 N 0.92309(12) 0.0000 0.50913(16) 0.0163(6) Uani 1 2 d S . 5
N2 N 0.98180(8) 0.13025(16) 0.58169(12) 0.0184(4) Uani 1 1 d . . 5
N3 N 1.04057(13) 0.0000 0.65377(17) 0.0194(6) Uani 1 2 d S . 5
C85 C 0.85259(10) 0.0450(2) 0.43199(14) 0.0213(5) Uani 1 1 d . . 5
C86 C 0.89648(10) 0.07219(18) 0.48006(14) 0.0186(5) Uani 1 1 d . . 5
C87 C 0.90856(10) 0.15951(19) 0.49478(15) 0.0208(5) Uani 1 1 d . . 5
H87 H 0.8882 0.2041 0.4702 0.025 Uiso 1 1 calc R . 5
C88 C 0.94814(11) 0.18643(18) 0.54282(15) 0.0210(5) Uani 1 1 d . . 5
C89 C 0.95881(12) 0.2785(2) 0.55997(19) 0.0282(6) Uani 1 1 d . . 5
C90 C 0.99953(12) 0.2785(2) 0.61014(19) 0.0292(7) Uani 1 1 d . . 5
C91 C 1.01354(11) 0.18646(19) 0.62269(16) 0.0228(6) Uani 1 1 d . . 5
C92 C 1.05322(11) 0.1594(2) 0.67122(15) 0.0236(6) Uani 1 1 d . . 5
H92 H 1.0737 0.2039 0.6957 0.028 Uiso 1 1 calc R . 5
C93 C 1.06479(11) 0.0722(2) 0.68605(15) 0.0225(5) Uani 1 1 d . . 5
C94 C 1.10366(11) 0.0450(2) 0.74075(15) 0.0268(6) Uani 1 1 d . . 5
C95 C 0.81380(12) 0.1077(2) 0.39462(16) 0.0278(6) Uani 1 1 d . . 5
H95 H 0.7969 0.0781 0.3537 0.033 Uiso 1 1 calc R . 5
H95A H 0.8331 0.1606 0.3807 0.033 Uiso 1 1 calc R . 5
C96 C 0.77048(14) 0.1375(3) 0.43786(19) 0.0386(9) Uani 1 1 d . . 5
H96 H 0.7521 0.0851 0.4530 0.058 Uiso 1 1 calc R . 5
H96A H 0.7448 0.1758 0.4113 0.058 Uiso 1 1 calc R . 5
H96B H 0.7869 0.1705 0.4768 0.058 Uiso 1 1 calc R . 5
C97 C 0.92785(13) 0.3555(2) 0.5281(2) 0.0392(9) Uani 1 1 d . . 5
H97 H 0.9217 0.3456 0.4792 0.047 Uiso 1 1 calc R . 5
H97A H 0.9493 0.4103 0.5359 0.047 Uiso 1 1 calc R . 5
C98 C 0.87432(16) 0.3690(3) 0.5552(3) 0.0521(12) Uani 1 1 d . . 5
H98 H 0.8529 0.3149 0.5479 0.078 Uiso 1 1 calc R . 5
H98A H 0.8555 0.4189 0.5318 0.078 Uiso 1 1 calc R . 5
H98B H 0.8802 0.3819 0.6032 0.078 Uiso 1 1 calc R . 5
C99 C 1.02488(15) 0.3553(2) 0.6489(3) 0.0451(10) Uani 1 1 d . . 5
H99 H 1.0175 0.4105 0.6227 0.054 Uiso 1 1 calc R . 5
H99A H 1.0639 0.3466 0.6551 0.054 Uiso 1 1 calc R . 5
C100 C 1.0048(2) 0.3667(4) 0.7178(3) 0.0667(16) Uani 1 1 d . . 5
H100 H 0.9664 0.3780 0.7119 0.100 Uiso 1 1 calc R . 5
H101 H 1.0231 0.4170 0.7412 0.100 Uiso 1 1 calc R . 5
H102 H 1.0120 0.3124 0.7441 0.100 Uiso 1 1 calc R . 5
C101 C 1.13402(13) 0.1078(3) 0.78868(17) 0.0340(7) Uani 1 1 d . . 5
H103 H 1.1481 0.1571 0.7632 0.041 Uiso 1 1 calc R . 5
H104 H 1.1647 0.0761 0.8127 0.041 Uiso 1 1 calc R . 5
C102 C 1.09967(15) 0.1463(3) 0.83988(17) 0.0381(8) Uani 1 1 d . . 5
H105 H 1.0718 0.1841 0.8169 0.057 Uiso 1 1 calc R . 5
H106 H 1.1220 0.1817 0.8729 0.057 Uiso 1 1 calc R . 5
H107 H 1.0832 0.0977 0.8626 0.057 Uiso 1 1 calc R . 5
S1 S 0.5348(2) 0.1605(4) 0.9369(3) 0.2020(19) Uiso 1 1 d . G 1
C103 C 0.5000 0.1566(17) 1.0000 0.183(8) Uiso 1 2 d S . 1
C104 C 0.797(2) 0.5000 0.777(2) 0.063(10) Uiso 0.10 1 d P H 1
S2 S 0.8154(12) 0.5000 0.7114(13) 0.104(9) Uiso 0.10 1 d P H 1
S3 S 0.7820(7) 0.5000 0.8413(8) 0.055(3) Uiso 0.10 1 d P H 1
C105 C 0.7730(4) 0.5000 0.7686(4) 0.0470(17) Uiso 0.40 1 d P I 2
H108 H 0.7364 0.5000 0.7515 0.056 Uiso 0.40 1 calc PR I 2
C106 C 0.8122(6) 0.5000 0.7232(8) 0.051(3) Uiso 0.40 1 d P I 2
H109 H 0.8023 0.5000 0.6762 0.062 Uiso 0.40 1 calc PR I 2
C107 C 0.8645(4) 0.5000 0.7488(5) 0.056(2) Uiso 0.40 1 d P I 2
H110 H 0.8909 0.5000 0.7187 0.067 Uiso 0.40 1 calc PR I 2
C108 C 0.8804(5) 0.5000 0.8159(6) 0.071(3) Uiso 0.40 1 d P I 2
H111 H 0.9172 0.5000 0.8320 0.085 Uiso 0.40 1 calc PR I 2
C109 C 0.8412(5) 0.5000 0.8612(6) 0.077(3) Uiso 0.40 1 d P I 2
H112 H 0.8535 0.5000 0.9076 0.092 Uiso 0.40 1 calc PR I 2
C110 C 0.7882(13) 0.5000 0.8443(16) 0.124(11) Uiso 0.40 1 d P I 2
H113 H 0.7629 0.5000 0.8760 0.149 Uiso 0.40 1 calc PR I 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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
Yb2 Yb7 Yb7 109.9(7) . 6
C6 C1 C2 120.4(10) . .
C6 C1 C10 120.8(11) . .
C2 C1 C10 109.6(8) . .
C1 C2 C3 122.1(10) . .
C1 C2 C12 106.3(8) . .
C3 C2 C12 123.4(10) . .
C4 C3 C2 114.7(11) . .
C4 C3 C15 120.1(11) . .
C2 C3 C15 117.5(12) . .
C3 C4 C5 123.2(10) . .
C3 C4 C18 119.5(9) . .
C5 C4 C18 108.2(7) . .
C4 C5 C6 120.4(12) . .
C4 C5 C20 107.0(7) . .
C6 C5 C20 122.0(10) . .
C1 C6 C5 116.4(12) . .
C1 C6 C7 121.0(13) . .
C5 C6 C7 118.7(12) . .
C22 C7 C8 120.9(11) . .
C22 C7 C6 116.8(10) . .
C8 C7 C6 117.0(12) . .
C7 C8 C25 116.9(12) . .
C7 C8 C9 122.5(12) . .
C25 C8 C9 115.0(13) . .
C10 C9 C8 118.6(11) . .
C10 C9 C28 114.9(10) . .
C8 C9 C28 121.5(11) . .
C9 C10 C11 126.3(11) . .
C9 C10 C1 119.5(10) . .
C11 C10 C1 106.5(9) . .
C30 C11 C10 117.6(12) . .
C30 C11 C12 117.9(13) . .
C10 C11 C12 109.6(10) . .
C13 C12 C11 125.3(12) . .
C13 C12 C2 116.8(9) . .
C11 C12 C2 107.3(9) . .
C12 C13 C32 116.3(11) . .
C12 C13 C14 120.6(11) . .
C32 C13 C14 113.3(11) . .
C15 C14 C34 121.2(8) . .
C15 C14 C13 125.5(13) . .
C34 C14 C13 102.8(13) . .
C14 C15 C16 119.8(10) . .
C14 C15 C3 115.4(13) . .
C16 C15 C3 118.8(11) . .
C15 C16 C36 117.6(9) . .
C15 C16 C17 122.7(10) . .
C36 C16 C17 115.6(8) . .
C18 C17 C16 115.7(8) . .
C18 C17 C39 119.5(8) . .
C16 C17 C39 120.2(9) . .
C17 C18 C19 119.9(8) . .
C17 C18 C4 122.3(8) . .
C19 C18 C4 108.4(8) . .
C41 C19 C18 122.6(9) . .
C41 C19 C20 119.8(8) . .
C18 C19 C20 106.4(8) . .
C21 C20 C5 118.5(9) . .
C21 C20 C19 120.5(9) . .
C5 C20 C19 109.5(7) . .
C20 C21 C43 120.5(9) . .
C20 C21 C22 121.4(10) . .
C43 C21 C22 106.9(9) . .
C7 C22 C23 119.4(10) . .
C7 C22 C21 122.5(9) . .
C23 C22 C21 108.4(10) . .
C24 C23 C22 123.1(13) . .
C24 C23 C44 119.8(11) . .
C22 C23 C44 108.4(9) . .
C23 C24 C47 120.8(11) . .
C23 C24 C25 117.4(11) . .
C47 C24 C25 112.4(11) . .
C8 C25 C26 125.6(12) . .
C8 C25 C24 121.7(11) . .
C26 C25 C24 104.8(10) . .
C25 C26 C48 108.9(10) . .
C25 C26 C27 118.7(11) . .
C48 C26 C27 119.8(10) . .
C51 C27 C28 121.5(11) . .
C51 C27 C26 116.0(11) . .
C28 C27 C26 118.6(11) . .
C29 C28 C27 116.9(11) . .
C29 C28 C9 115.7(9) . .
C27 C28 C9 119.7(10) . .
C30 C29 C28 123.5(10) . .
C30 C29 C53 106.0(10) . .
C28 C29 C53 120.2(9) . .
C11 C30 C29 121.8(12) . .
C11 C30 C31 119.2(12) . .
C29 C30 C31 109.3(10) . .
C32 C31 C54 123.2(10) . .
C32 C31 C30 119.3(11) . .
C54 C31 C30 105.5(9) . .
C31 C32 C13 121.8(11) . .
C31 C32 C33 118.6(10) . .
C13 C32 C33 105.6(9) . .
C56 C33 C34 123.8(11) . .
C56 C33 C32 122.3(10) . .
C34 C33 C32 105.4(10) . .
C35 C34 C14 121.2(10) . .
C35 C34 C33 116.7(12) . .
C14 C34 C33 112.0(12) . .
C34 C35 C58 123.5(11) . .
C34 C35 C36 118.6(10) . .
C58 C35 C36 108.8(9) . .
C37 C36 C16 124.7(8) . .
C37 C36 C35 104.5(7) . .
C16 C36 C35 121.0(8) . .
C59 C37 C36 112.9(8) . .
C59 C37 C38 120.6(9) . .
C36 C37 C38 120.0(8) . .
C62 C38 C39 120.7(9) . .
C62 C38 C37 116.6(10) . .
C39 C38 C37 117.4(7) . .
C40 C39 C38 117.5(9) . .
C40 C39 C17 114.8(8) . .
C38 C39 C17 121.1(7) . .
C41 C40 C39 123.6(9) . .
C41 C40 C64 106.1(9) . .
C39 C40 C64 120.9(10) . .
C19 C41 C40 119.5(9) . .
C19 C41 C42 119.6(9) . .
C40 C41 C42 108.9(9) . .
C43 C42 C65 124.4(10) . .
C43 C42 C41 119.1(9) . .
C65 C42 C41 105.4(9) . .
C42 C43 C21 120.6(9) . .
C42 C43 C44 116.6(10) . .
C21 C43 C44 109.9(10) . .
C45 C44 C23 121.8(10) . .
C45 C44 C43 123.1(10) . .
C23 C44 C43 105.7(9) . .
C44 C45 C46 115.0(11) . .
C44 C45 C66 118.1(9) . .
C46 C45 C66 121.4(10) . .
C47 C46 C45 120.5(12) . .
C47 C46 C69 116.5(10) . .
C45 C46 C69 117.5(10) . .
C46 C47 C24 121.0(11) . .
C46 C47 C48 122.3(11) . .
C24 C47 C48 104.9(10) . .
C49 C48 C26 125.4(10) . .
C49 C48 C47 117.2(11) . .
C26 C48 C47 108.3(9) . .
C70 C49 C48 119.2(12) . .
C70 C49 C50 120.8(12) . .
C48 C49 C50 111.6(10) . .
C73 C50 C49 118.4(11) . .
C73 C50 C51 108.1(10) . .
C49 C50 C51 123.3(11) . .
C27 C51 C52 120.1(11) . .
C27 C51 C50 122.4(10) . .
C52 C51 C50 103.7(10) . .
C53 C52 C74 120.2(12) . .
C53 C52 C51 120.5(13) . .
C74 C52 C51 111.7(11) . .
C52 C53 C54 120.0(11) . .
C52 C53 C29 119.4(12) . .
C54 C53 C29 110.3(10) . .
C53 C54 C31 108.2(10) . .
C53 C54 C55 124.8(10) . .
C31 C54 C55 118.4(11) . .
C75 C55 C54 112.8(10) . .
C75 C55 C56 119.8(11) . .
C54 C55 C56 120.3(12) . .
C33 C56 C57 114.5(9) . .
C33 C56 C55 117.2(10) . .
C57 C56 C55 122.2(9) . .
C58 C57 C56 120.5(9) . .
C58 C57 C77 116.0(10) . .
C56 C57 C77 117.2(8) . .
C57 C58 C35 120.0(10) . .
C57 C58 C59 122.3(9) . .
C35 C58 C59 106.6(9) . .
C37 C59 C60 125.7(11) . .
C37 C59 C58 106.8(9) . .
C60 C59 C58 116.8(10) . .
C78 C60 C59 121.0(11) . .
C78 C60 C61 118.0(12) . .
C59 C60 C61 113.6(12) . .
C81 C61 C60 121.7(11) . .
C81 C61 C62 108.3(9) . .
C60 C61 C62 119.9(10) . .
C38 C62 C63 120.5(9) . .
C38 C62 C61 122.4(9) . .
C63 C62 C61 105.7(8) . .
C64 C63 C62 121.3(9) . .
C64 C63 C82 120.7(9) . .
C62 C63 C82 108.6(9) . .
C63 C64 C65 121.5(10) . .
C63 C64 C40 118.2(10) . .
C65 C64 C40 109.7(9) . .
C64 C65 C66 121.2(10) . .
C64 C65 C42 109.0(9) . .
C66 C65 C42 119.2(10) . .
C65 C66 C67 116.2(10) . .
C65 C66 C45 118.6(9) . .
C67 C66 C45 120.1(9) . .
C82 C67 C68 115.5(9) . .
C82 C67 C66 121.8(9) . .
C68 C67 C66 116.6(8) . .
C69 C68 C67 125.1(10) . .
C69 C68 C83 106.7(11) . .
C67 C68 C83 120.0(9) . .
C70 C69 C68 112.1(13) . .
C70 C69 C46 120.8(10) . .
C68 C69 C46 119.2(11) . .
C69 C70 C49 123.3(12) . .
C69 C70 C71 106.5(11) . .
C49 C70 C71 120.3(11) . .
C72 C71 C83 121.1(11) . .
C72 C71 C70 120.6(10) . .
C83 C71 C70 108.0(10) . .
C84 C72 C71 117.2(11) . .
C84 C72 C73 118.0(10) . .
C71 C72 C73 117.5(10) . .
C74 C73 C50 110.6(10) . .
C74 C73 C72 118.0(11) . .
C50 C73 C72 122.3(11) . .
C75 C74 C73 125.5(9) . .
C75 C74 C52 119.5(9) . .
C73 C74 C52 105.6(10) . .
C74 C75 C76 117.4(9) . .
C74 C75 C55 122.0(10) . .
C76 C75 C55 115.2(10) . .
C77 C76 C75 127.4(10) . .
C77 C76 C84 107.3(9) . .
C75 C76 C84 118.1(10) . .
C78 C77 C76 110.5(9) . .
C78 C77 C57 122.9(10) . .
C76 C77 C57 117.8(9) . .
C77 C78 C60 120.3(11) . .
C77 C78 C79 108.7(9) . .
C60 C78 C79 120.8(11) . .
C80 C79 C84 121.5(10) . .
C80 C79 C78 119.5(10) . .
C84 C79 C78 107.5(9) . .
C83 C80 C81 115.1(10) . .
C83 C80 C79 116.7(10) . .
C81 C80 C79 120.2(11) . .
C82 C81 C80 122.4(10) . .
C82 C81 C61 109.0(9) . .
C80 C81 C61 119.6(10) . .
C67 C82 C81 123.6(10) . .
C67 C82 C63 117.7(11) . .
C81 C82 C63 108.1(8) . .
C80 C83 C71 121.8(10) . .
C80 C83 C68 122.7(10) . .
C71 C83 C68 106.7(10) . .
C72 C84 C79 121.4(10) . .
C72 C84 C76 122.3(10) . .
C79 C84 C76 106.1(9) . .
N3 Ni1 N2 89.98(7) . 6
N3 Ni1 N2 89.98(7) . .
N2 Ni1 N2 177.57(13) 6 .
N3 Ni1 N1 177.82(13) . .
N2 Ni1 N1 89.98(7) 6 .
N2 Ni1 N1 89.98(7) . .
C86 N1 C86 104.5(3) . 6
C86 N1 Ni1 127.70(16) . .
C86 N1 Ni1 127.69(16) 6 .
C91 N2 C88 104.2(2) . .
C91 N2 Ni1 128.0(2) . .
C88 N2 Ni1 127.83(19) . .
C93 N3 C93 104.5(3) . 6
C93 N3 Ni1 127.73(17) . .
C93 N3 Ni1 127.73(17) 6 .
C85 C85 C86 106.40(16) 6 .
C85 C85 C95 128.94(18) 6 .
C86 C85 C95 124.5(3) . .
C87 C86 N1 125.3(3) . .
C87 C86 C85 123.3(3) . .
N1 C86 C85 111.3(3) . .
C88 C87 C86 124.1(3) . .
C87 C88 N2 125.0(3) . .
C87 C88 C89 123.6(3) . .
N2 C88 C89 111.4(3) . .
C90 C89 C88 106.4(3) . .
C90 C89 C97 129.3(3) . .
C88 C89 C97 124.3(3) . .
C89 C90 C91 106.3(3) . .
C89 C90 C99 129.1(3) . .
C91 C90 C99 124.5(3) . .
N2 C91 C92 124.9(3) . .
N2 C91 C90 111.6(3) . .
C92 C91 C90 123.4(3) . .
C93 C92 C91 123.8(3) . .
C92 C93 N3 125.5(3) . .
C92 C93 C94 123.1(3) . .
N3 C93 C94 111.3(3) . .
C94 C94 C93 106.40(18) 6 .
C94 C94 C101 129.1(2) 6 .
C93 C94 C101 124.4(3) . .
C85 C95 C96 111.5(3) . .
C89 C97 C98 113.1(3) . .
C90 C99 C100 112.9(3) . .
C94 C101 C102 112.5(3) . .
S1 C103 S1 175.9(19) 2_657 .
S3 C104 S2 178(4) . .
C106 C105 C110 121.6(16) . .
C107 C106 C105 118.3(12) . .
C108 C107 C106 122.7(11) . .
C107 C108 C109 118.9(11) . .
C110 C109 C108 125.9(18) . .
C109 C110 C105 113(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb2 Yb7 0.831(9) .
Yb3 Yb8 2.703(18) .
Yb6 Yb9 1.52(3) .
Yb7 Yb7 2.150(18) 6
C1 C6 1.384(15) .
C1 C2 1.432(10) .
C1 C10 1.465(14) .
C2 C3 1.434(12) .
C2 C12 1.491(14) .
C3 C4 1.372(15) .
C3 C15 1.455(16) .
C4 C5 1.418(10) .
C4 C18 1.478(13) .
C5 C6 1.423(14) .
C5 C20 1.454(13) .
C6 C7 1.457(16) .
C7 C22 1.412(14) .
C7 C8 1.420(15) .
C8 C25 1.437(14) .
C8 C9 1.452(14) .
C9 C10 1.397(12) .
C9 C28 1.510(13) .
C10 C11 1.431(13) .
C11 C30 1.325(12) .
C11 C12 1.439(13) .
C12 C13 1.322(12) .
C13 C32 1.413(13) .
C13 C14 1.441(10) .
C14 C15 1.405(14) .
C14 C34 1.434(15) .
C15 C16 1.419(15) .
C16 C36 1.429(13) .
C16 C17 1.452(12) .
C17 C18 1.401(12) .
C17 C39 1.503(11) .
C18 C19 1.429(12) .
C19 C41 1.335(11) .
C19 C20 1.458(12) .
C20 C21 1.331(11) .
C21 C43 1.421(13) .
C21 C22 1.440(11) .
C22 C23 1.438(14) .
C23 C24 1.327(14) .
C23 C44 1.442(14) .
C24 C47 1.402(14) .
C24 C25 1.485(13) .
C25 C26 1.445(12) .
C26 C48 1.459(18) .
C26 C27 1.461(12) .
C27 C51 1.368(13) .
C27 C28 1.442(13) .
C28 C29 1.441(13) .
C29 C30 1.391(13) .
C29 C53 1.464(13) .
C30 C31 1.471(13) .
C31 C32 1.359(13) .
C31 C54 1.455(13) .
C32 C33 1.477(13) .
C33 C56 1.430(13) .
C33 C34 1.440(14) .
C34 C35 1.326(14) .
C35 C58 1.408(14) .
C35 C36 1.481(12) .
C36 C37 1.428(11) .
C37 C59 1.354(14) .
C37 C38 1.454(12) .
C38 C62 1.371(11) .
C38 C39 1.433(13) .
C39 C40 1.433(12) .
C40 C41 1.402(13) .
C40 C64 1.458(13) .
C41 C42 1.475(12) .
C42 C43 1.356(13) .
C42 C65 1.443(12) .
C43 C44 1.454(13) .
C44 C45 1.426(13) .
C45 C46 1.446(12) .
C45 C66 1.465(14) .
C46 C47 1.400(13) .
C46 C69 1.463(16) .
C47 C48 1.503(13) .
C48 C49 1.432(16) .
C49 C70 1.398(15) .
C49 C50 1.454(14) .
C50 C73 1.432(13) .
C50 C51 1.482(13) .
C51 C52 1.451(14) .
C52 C53 1.353(14) .
C52 C74 1.441(18) .
C53 C54 1.364(13) .
C54 C55 1.457(14) .
C55 C75 1.450(13) .
C55 C56 1.475(15) .
C56 C57 1.447(12) .
C57 C58 1.398(13) .
C57 C77 1.466(14) .
C58 C59 1.504(13) .
C59 C60 1.429(15) .
C60 C78 1.412(15) .
C60 C61 1.453(14) .
C61 C81 1.432(12) .
C61 C62 1.470(13) .
C62 C63 1.444(12) .
C63 C64 1.358(13) .
C63 C82 1.453(14) .
C64 C65 1.370(13) .
C65 C66 1.433(12) .
C66 C67 1.447(12) .
C67 C82 1.391(11) .
C67 C68 1.425(11) .
C68 C69 1.408(12) .
C68 C83 1.472(15) .
C69 C70 1.393(15) .
C70 C71 1.468(14) .
C71 C72 1.431(13) .
C71 C83 1.447(13) .
C72 C84 1.385(14) .
C72 C73 1.457(17) .
C73 C74 1.414(15) .
C74 C75 1.397(11) .
C75 C76 1.419(12) .
C76 C77 1.414(12) .
C76 C84 1.503(15) .
C77 C78 1.394(14) .
C78 C79 1.467(13) .
C79 C80 1.431(14) .
C79 C84 1.449(13) .
C80 C83 1.388(14) .
C80 C81 1.419(15) .
C81 C82 1.403(18) .
Ni1 N3 1.958(3) .
Ni1 N2 1.960(2) 6
Ni1 N2 1.960(2) .
Ni1 N1 1.963(3) .
N1 C86 1.374(3) .
N1 C86 1.374(3) 6
N2 C91 1.376(4) .
N2 C88 1.379(4) .
N3 C93 1.375(3) .
N3 C93 1.375(3) 6
C85 C85 1.355(6) 6
C85 C86 1.448(4) .
C85 C95 1.501(4) .
C86 C87 1.374(4) .
C87 C88 1.373(4) .
C88 C89 1.446(4) .
C89 C90 1.359(5) .
C89 C97 1.501(4) .
C90 C91 1.444(4) .
C90 C99 1.499(5) .
C91 C92 1.381(4) .
C92 C93 1.370(4) .
C93 C94 1.451(4) .
C94 C94 1.355(7) 6
C94 C101 1.499(5) .
C95 C96 1.538(4) .
C97 C98 1.527(5) .
C99 C100 1.536(7) .
C101 C102 1.532(5) .
S1 C103 1.622(5) .
C103 S1 1.622(5) 2_657
C104 S3 1.38(5) .
C104 S2 1.45(5) .
C105 C106 1.420(18) .
C105 C110 1.53(3) .
C106 C107 1.365(17) .
C107 C108 1.365(14) .
C108 C109 1.418(16) .
C109 C110 1.35(3) .
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
C6 C1 C2 C3 3(2) . .
C10 C1 C2 C3 -143.5(10) . .
C6 C1 C2 C12 152.6(16) . .
C10 C1 C2 C12 5.7(9) . .
C1 C2 C3 C4 -12.7(17) . .
C12 C2 C3 C4 -156.6(10) . .
C1 C2 C3 C15 137.0(11) . .
C12 C2 C3 C15 -7.0(17) . .
C2 C3 C4 C5 6.8(16) . .
C15 C3 C4 C5 -142.0(12) . .
C2 C3 C4 C18 149.7(9) . .
C15 C3 C4 C18 0.9(18) . .
C3 C4 C5 C6 8.3(18) . .
C18 C4 C5 C6 -138.1(15) . .
C3 C4 C5 C20 153.7(10) . .
C18 C4 C5 C20 7.2(9) . .
C2 C1 C6 C5 12(3) . .
C10 C1 C6 C5 154.9(15) . .
C2 C1 C6 C7 -145.8(16) . .
C10 C1 C6 C7 -3(3) . .
C4 C5 C6 C1 -18(3) . .
C20 C5 C6 C1 -157.7(15) . .
C4 C5 C6 C7 140.5(16) . .
C20 C5 C6 C7 0(3) . .
C1 C6 C7 C22 159.8(17) . .
C5 C6 C7 C22 3(3) . .
C1 C6 C7 C8 5(3) . .
C5 C6 C7 C8 -151.7(19) . .
C22 C7 C8 C25 -2(2) . .
C6 C7 C8 C25 151.1(17) . .
C22 C7 C8 C9 -154.7(13) . .
C6 C7 C8 C9 -1(2) . .
C7 C8 C9 C10 -5(2) . .
C25 C8 C9 C10 -158.3(11) . .
C7 C8 C9 C28 148.3(13) . .
C25 C8 C9 C28 -4.6(19) . .
C8 C9 C10 C11 153.3(13) . .
C28 C9 C10 C11 -2.2(16) . .
C8 C9 C10 C1 8.2(16) . .
C28 C9 C10 C1 -147.2(9) . .
C6 C1 C10 C9 -4.4(19) . .
C2 C1 C10 C9 142.4(9) . .
C6 C1 C10 C11 -155.6(16) . .
C2 C1 C10 C11 -8.9(11) . .
C9 C10 C11 C30 -2(2) . .
C1 C10 C11 C30 146.8(14) . .
C9 C10 C11 C12 -140.1(11) . .
C1 C10 C11 C12 8.6(13) . .
C30 C11 C12 C13 0(2) . .
C10 C11 C12 C13 137.9(11) . .
C30 C11 C12 C2 -143.3(14) . .
C10 C11 C12 C2 -5.2(14) . .
C1 C2 C12 C13 -147.1(9) . .
C3 C2 C12 C13 1.6(15) . .
C1 C2 C12 C11 -0.4(11) . .
C3 C2 C12 C11 148.3(11) . .
C11 C12 C13 C32 3.9(15) . .
C2 C12 C13 C32 143.9(10) . .
C11 C12 C13 C14 -139.7(11) . .
C2 C12 C13 C14 0.3(14) . .
C12 C13 C14 C15 3.8(16) . .
C32 C13 C14 C15 -140.8(12) . .
C12 C13 C14 C34 148.4(11) . .
C32 C13 C14 C34 3.7(11) . .
C34 C14 C15 C16 4.9(12) . .
C13 C14 C15 C16 143.5(12) . .
C34 C14 C15 C3 -147.6(15) . .
C13 C14 C15 C3 -9.0(18) . .
C4 C3 C15 C14 158.0(12) . .
C2 C3 C15 C14 10.0(18) . .
C4 C3 C15 C16 5(2) . .
C2 C3 C15 C16 -142.8(12) . .
C14 C15 C16 C36 1.4(17) . .
C3 C15 C16 C36 153.0(11) . .
C14 C15 C16 C17 -155.0(10) . .
C3 C15 C16 C17 -3.4(19) . .
C15 C16 C17 C18 -4.5(13) . .
C36 C16 C17 C18 -161.3(7) . .
C15 C16 C17 C39 151.1(10) . .
C36 C16 C17 C39 -5.6(10) . .
C16 C17 C18 C19 153.3(8) . .
C39 C17 C18 C19 -2.5(12) . .
C16 C17 C18 C4 10.8(12) . .
C39 C17 C18 C4 -145.0(8) . .
C3 C4 C18 C17 -9.4(14) . .
C5 C4 C18 C17 138.5(8) . .
C3 C4 C18 C19 -155.6(10) . .
C5 C4 C18 C19 -7.7(10) . .
C17 C18 C19 C41 1.0(14) . .
C4 C18 C19 C41 148.2(9) . .
C17 C18 C19 C20 -142.2(8) . .
C4 C18 C19 C20 4.9(10) . .
C4 C5 C20 C21 -147.8(9) . .
C6 C5 C20 C21 -3(2) . .
C4 C5 C20 C19 -4.3(10) . .
C6 C5 C20 C19 140.4(16) . .
C41 C19 C20 C21 -2.3(15) . .
C18 C19 C20 C21 142.2(10) . .
C41 C19 C20 C5 -145.0(9) . .
C18 C19 C20 C5 -0.5(10) . .
C5 C20 C21 C43 141.6(11) . .
C19 C20 C21 C43 2.1(16) . .
C5 C20 C21 C22 2.6(15) . .
C19 C20 C21 C22 -136.8(10) . .
C8 C7 C22 C23 7.9(16) . .
C6 C7 C22 C23 -145.5(16) . .
C8 C7 C22 C21 150.0(13) . .
C6 C7 C22 C21 -3.4(19) . .
C20 C21 C22 C7 0.7(15) . .
C43 C21 C22 C7 -143.0(10) . .
C20 C21 C22 C23 146.4(10) . .
C43 C21 C22 C23 2.6(12) . .
C7 C22 C23 C24 -7.2(15) . .
C21 C22 C23 C24 -154.2(11) . .
C7 C22 C23 C44 140.1(9) . .
C21 C22 C23 C44 -6.8(12) . .
C22 C23 C24 C47 144.7(11) . .
C44 C23 C24 C47 0.9(15) . .
C22 C23 C24 C25 0.8(16) . .
C44 C23 C24 C25 -143.1(10) . .
C7 C8 C25 C26 -148.3(13) . .
C9 C8 C25 C26 6(2) . .
C7 C8 C25 C24 -4(2) . .
C9 C8 C25 C24 150.3(12) . .
C23 C24 C25 C8 5.0(17) . .
C47 C24 C25 C8 -141.8(13) . .
C23 C24 C25 C26 155.5(10) . .
C47 C24 C25 C26 8.7(11) . .
C8 C25 C26 C48 142.2(12) . .
C24 C25 C26 C48 -6.8(10) . .
C8 C25 C26 C27 0.4(18) . .
C24 C25 C26 C27 -148.6(10) . .
C25 C26 C27 C51 149.4(10) . .
C48 C26 C27 C51 11.8(13) . .
C25 C26 C27 C28 -8.6(14) . .
C48 C26 C27 C28 -146.2(9) . .
C51 C27 C28 C29 1.3(13) . .
C26 C27 C28 C29 158.0(9) . .
C51 C27 C28 C9 -146.8(10) . .
C26 C27 C28 C9 9.9(13) . .
C10 C9 C28 C29 2.9(13) . .
C8 C9 C28 C29 -151.7(12) . .
C10 C9 C28 C27 151.4(9) . .
C8 C9 C28 C27 -3.2(16) . .
C27 C28 C29 C30 -149.4(10) . .
C9 C28 C29 C30 0.0(14) . .
C27 C28 C29 C53 -9.3(12) . .
C9 C28 C29 C53 140.2(9) . .
C10 C11 C30 C29 5(2) . .
C12 C11 C30 C29 139.9(10) . .
C10 C11 C30 C31 -137.3(9) . .
C12 C11 C30 C31 -3(2) . .
C28 C29 C30 C11 -4(2) . .
C53 C29 C30 C11 -149.1(15) . .
C28 C29 C30 C31 141.4(10) . .
C53 C29 C30 C31 -3.5(13) . .
C11 C30 C31 C32 1(2) . .
C29 C30 C31 C32 -145.2(10) . .
C11 C30 C31 C54 145.3(15) . .
C29 C30 C31 C54 -1.4(13) . .
C54 C31 C32 C13 -134.8(11) . .
C30 C31 C32 C13 2.4(15) . .
C54 C31 C32 C33 -0.4(16) . .
C30 C31 C32 C33 136.7(12) . .
C12 C13 C32 C31 -4.9(14) . .
C14 C13 C32 C31 141.3(10) . .
C12 C13 C32 C33 -144.2(10) . .
C14 C13 C32 C33 2.0(11) . .
C31 C32 C33 C56 1.2(17) . .
C13 C32 C33 C56 142.1(11) . .
C31 C32 C33 C34 -147.7(11) . .
C13 C32 C33 C34 -6.9(13) . .
C15 C14 C34 C35 -6.2(13) . .
C13 C14 C34 C35 -152.8(13) . .
C15 C14 C34 C33 138.2(14) . .
C13 C14 C34 C33 -8.4(13) . .
C56 C33 C34 C35 8(2) . .
C32 C33 C34 C35 155.9(12) . .
C56 C33 C34 C14 -138.6(12) . .
C32 C33 C34 C14 9.8(15) . .
C14 C34 C35 C58 144.4(12) . .
C33 C34 C35 C58 1.6(19) . .
C14 C34 C35 C36 1.1(18) . .
C33 C34 C35 C36 -141.7(12) . .
C15 C16 C36 C37 -147.1(10) . .
C17 C16 C36 C37 10.9(11) . .
C15 C16 C36 C35 -6.5(13) . .
C17 C16 C36 C35 151.6(8) . .
C34 C35 C36 C37 152.8(10) . .
C58 C35 C36 C37 4.5(9) . .
C34 C35 C36 C16 5.3(14) . .
C58 C35 C36 C16 -143.0(9) . .
C16 C36 C37 C59 144.2(8) . .
C35 C36 C37 C59 -1.6(9) . .
C16 C36 C37 C38 -7.7(11) . .
C35 C36 C37 C38 -153.6(7) . .
C59 C37 C38 C62 3.7(10) . .
C36 C37 C38 C62 153.5(7) . .
C59 C37 C38 C39 -150.9(7) . .
C36 C37 C38 C39 -1.1(10) . .
C62 C38 C39 C40 2.4(11) . .
C37 C38 C39 C40 156.0(7) . .
C62 C38 C39 C17 -147.7(7) . .
C37 C38 C39 C17 5.8(10) . .
C18 C17 C39 C40 1.4(11) . .
C16 C17 C39 C40 -153.3(8) . .
C18 C17 C39 C38 152.3(8) . .
C16 C17 C39 C38 -2.4(11) . .
C38 C39 C40 C41 -150.8(10) . .
C17 C39 C40 C41 1.2(15) . .
C38 C39 C40 C64 -8.9(13) . .
C17 C39 C40 C64 143.1(9) . .
C18 C19 C41 C40 1.6(15) . .
C20 C19 C41 C40 140.2(10) . .
C18 C19 C41 C42 -136.9(10) . .
C20 C19 C41 C42 1.7(14) . .
C39 C40 C41 C19 -2.7(17) . .
C64 C40 C41 C19 -149.3(10) . .
C39 C40 C41 C42 139.8(10) . .
C64 C40 C41 C42 -6.8(11) . .
C19 C41 C42 C43 -1.1(15) . .
C40 C41 C42 C43 -143.5(10) . .
C19 C41 C42 C65 144.3(10) . .
C40 C41 C42 C65 1.9(11) . .
C65 C42 C43 C21 -137.6(11) . .
C41 C42 C43 C21 0.9(16) . .
C65 C42 C43 C44 0.1(15) . .
C41 C42 C43 C44 138.6(10) . .
C20 C21 C43 C42 -1.5(17) . .
C22 C21 C43 C42 142.6(10) . .
C20 C21 C43 C44 -141.7(10) . .
C22 C21 C43 C44 2.5(12) . .
C24 C23 C44 C45 9.6(15) . .
C22 C23 C44 C45 -139.1(9) . .
C24 C23 C44 C43 156.7(9) . .
C22 C23 C44 C43 8.1(11) . .
C42 C43 C44 C45 -1.9(15) . .
C21 C43 C44 C45 140.0(10) . .
C42 C43 C44 C23 -148.5(10) . .
C21 C43 C44 C23 -6.6(12) . .
C23 C44 C45 C46 -11.4(14) . .
C43 C44 C45 C46 -152.8(10) . .
C23 C44 C45 C66 142.8(10) . .
C43 C44 C45 C66 1.3(15) . .
C44 C45 C46 C47 3.6(15) . .
C66 C45 C46 C47 -149.7(11) . .
C44 C45 C46 C69 156.4(10) . .
C66 C45 C46 C69 3.2(15) . .
C45 C46 C47 C24 6.3(17) . .
C69 C46 C47 C24 -146.9(10) . .
C45 C46 C47 C48 143.6(11) . .
C69 C46 C47 C48 -9.6(15) . .
C23 C24 C47 C46 -8.7(16) . .
C25 C24 C47 C46 136.8(11) . .
C23 C24 C47 C48 -152.3(10) . .
C25 C24 C47 C48 -6.8(11) . .
C25 C26 C48 C49 -142.5(11) . .
C27 C26 C48 C49 -1.2(16) . .
C25 C26 C48 C47 3.1(11) . .
C27 C26 C48 C47 144.3(9) . .
C46 C47 C48 C49 8.0(15) . .
C24 C47 C48 C49 151.0(10) . .
C46 C47 C48 C26 -140.7(10) . .
C24 C47 C48 C26 2.3(11) . .
C26 C48 C49 C70 141.8(11) . .
C47 C48 C49 C70 -1.0(16) . .
C26 C48 C49 C50 -6.8(16) . .
C47 C48 C49 C50 -149.6(9) . .
C70 C49 C50 C73 -2.3(15) . .
C48 C49 C50 C73 145.6(10) . .
C70 C49 C50 C51 -143.3(11) . .
C48 C49 C50 C51 4.6(14) . .
C28 C27 C51 C52 9.3(16) . .
C26 C27 C51 C52 -147.9(11) . .
C28 C27 C51 C50 143.2(10) . .
C26 C27 C51 C50 -14.0(13) . .
C73 C50 C51 C27 -138.3(10) . .
C49 C50 C51 C27 6.0(15) . .
C73 C50 C51 C52 1.8(12) . .
C49 C50 C51 C52 146.1(11) . .
C27 C51 C52 C53 -12(2) . .
C50 C51 C52 C53 -153.6(13) . .
C27 C51 C52 C74 137.4(12) . .
C50 C51 C52 C74 -3.8(14) . .
C74 C52 C53 C54 -1(2) . .
C51 C52 C53 C54 146.1(12) . .
C74 C52 C53 C29 -142.9(12) . .
C51 C52 C53 C29 4(2) . .
C30 C29 C53 C52 152.7(13) . .
C28 C29 C53 C52 6.5(15) . .
C30 C29 C53 C54 7.6(12) . .
C28 C29 C53 C54 -138.7(9) . .
C52 C53 C54 C31 -153.4(12) . .
C29 C53 C54 C31 -8.5(11) . .
C52 C53 C54 C55 -7(2) . .
C29 C53 C54 C55 138.2(15) . .
C32 C31 C54 C53 148.1(10) . .
C30 C31 C54 C53 6.1(12) . .
C32 C31 C54 C55 -1.1(19) . .
C30 C31 C54 C55 -143.1(15) . .
C53 C54 C55 C75 9(3) . .
C31 C54 C55 C75 152.3(13) . .
C53 C54 C55 C56 -141.8(13) . .
C31 C54 C55 C56 2(2) . .
C34 C33 C56 C57 -10.4(17) . .
C32 C33 C56 C57 -153.6(10) . .
C34 C33 C56 C55 142.9(16) . .
C32 C33 C56 C55 -0.4(19) . .
C75 C55 C56 C33 -149.6(15) . .
C54 C55 C56 C33 -1(2) . .
C75 C55 C56 C57 1(2) . .
C54 C55 C56 C57 149.9(14) . .
C33 C56 C57 C58 4.5(13) . .
C55 C56 C57 C58 -147.2(14) . .
C33 C56 C57 C77 155.6(10) . .
C55 C56 C57 C77 3.8(17) . .
C56 C57 C58 C35 3.7(14) . .
C77 C57 C58 C35 -147.7(9) . .
C56 C57 C58 C59 142.7(10) . .
C77 C57 C58 C59 -8.7(14) . .
C34 C35 C58 C57 -7.1(16) . .
C36 C35 C58 C57 139.3(9) . .
C34 C35 C58 C59 -151.9(11) . .
C36 C35 C58 C59 -5.5(10) . .
C36 C37 C59 C60 -144.6(10) . .
C38 C37 C59 C60 7.1(14) . .
C36 C37 C59 C58 -1.6(9) . .
C38 C37 C59 C58 150.1(7) . .
C57 C58 C59 C37 -139.3(10) . .
C35 C58 C59 C37 4.4(10) . .
C57 C58 C59 C60 7.5(15) . .
C35 C58 C59 C60 151.2(10) . .
C37 C59 C60 C78 138.7(12) . .
C58 C59 C60 C78 -1.1(17) . .
C37 C59 C60 C61 -10.7(16) . .
C58 C59 C60 C61 -150.4(10) . .
C78 C60 C61 C81 -5.0(16) . .
C59 C60 C61 C81 145.3(10) . .
C78 C60 C61 C62 -146.3(10) . .
C59 C60 C61 C62 4.0(15) . .
C39 C38 C62 C63 5.6(11) . .
C37 C38 C62 C63 -148.1(7) . .
C39 C38 C62 C61 143.8(9) . .
C37 C38 C62 C61 -9.9(11) . .
C81 C61 C62 C38 -139.8(8) . .
C60 C61 C62 C38 6.1(14) . .
C81 C61 C62 C63 3.6(9) . .
C60 C61 C62 C63 149.5(9) . .
C38 C62 C63 C64 -7.5(12) . .
C61 C62 C63 C64 -151.7(8) . .
C38 C62 C63 C82 139.1(7) . .
C61 C62 C63 C82 -5.1(8) . .
C62 C63 C64 C65 142.0(9) . .
C82 C63 C64 C65 -0.7(14) . .
C62 C63 C64 C40 1.0(13) . .
C82 C63 C64 C40 -141.7(9) . .
C41 C40 C64 C63 154.9(9) . .
C39 C40 C64 C63 7.2(14) . .
C41 C40 C64 C65 9.6(12) . .
C39 C40 C64 C65 -138.0(10) . .
C63 C64 C65 C66 -8.3(15) . .
C40 C64 C65 C66 135.6(10) . .
C63 C64 C65 C42 -152.5(9) . .
C40 C64 C65 C42 -8.6(12) . .
C43 C42 C65 C64 147.3(11) . .
C41 C42 C65 C64 4.2(11) . .
C43 C42 C65 C66 2.2(15) . .
C41 C42 C65 C66 -140.9(9) . .
C64 C65 C66 C67 11.5(14) . .
C42 C65 C66 C67 152.2(9) . .
C64 C65 C66 C45 -143.4(10) . .
C42 C65 C66 C45 -2.6(14) . .
C44 C45 C66 C65 1.0(14) . .
C46 C45 C66 C65 153.4(10) . .
C44 C45 C66 C67 -152.9(9) . .
C46 C45 C66 C67 -0.4(14) . .
C65 C66 C67 C82 -6.2(13) . .
C45 C66 C67 C82 148.2(9) . .
C65 C66 C67 C68 -157.2(8) . .
C45 C66 C67 C68 -2.8(12) . .
C82 C67 C68 C69 -149.4(8) . .
C66 C67 C68 C69 3.4(12) . .
C82 C67 C68 C83 -5.1(11) . .
C66 C67 C68 C83 147.7(8) . .
C67 C68 C69 C70 148.7(10) . .
C83 C68 C69 C70 0.5(10) . .
C67 C68 C69 C46 -0.6(13) . .
C83 C68 C69 C46 -148.8(9) . .
C47 C46 C69 C70 4.6(12) . .
C45 C46 C69 C70 -149.3(12) . .
C47 C46 C69 C68 151.2(9) . .
C45 C46 C69 C68 -2.7(14) . .
C68 C69 C70 C49 -146.7(11) . .
C46 C69 C70 C49 2.1(14) . .
C68 C69 C70 C71 -1.1(12) . .
C46 C69 C70 C71 147.7(11) . .
C48 C49 C70 C69 -3.8(18) . .
C50 C49 C70 C69 141.8(11) . .
C48 C49 C70 C71 -144.9(12) . .
C50 C49 C70 C71 0.7(17) . .
C69 C70 C71 C72 -144.2(9) . .
C49 C70 C71 C72 2.6(16) . .
C69 C70 C71 C83 1.2(12) . .
C49 C70 C71 C83 148.0(11) . .
C83 C71 C72 C84 4.6(15) . .
C70 C71 C72 C84 145.5(10) . .
C83 C71 C72 C73 -144.9(10) . .
C70 C71 C72 C73 -4.0(14) . .
C49 C50 C73 C74 -145.5(9) . .
C51 C50 C73 C74 0.8(11) . .
C49 C50 C73 C72 0.8(14) . .
C51 C50 C73 C72 147.2(9) . .
C84 C72 C73 C74 -2.9(14) . .
C71 C72 C73 C74 146.3(9) . .
C84 C72 C73 C50 -146.9(10) . .
C71 C72 C73 C50 2.3(14) . .
C50 C73 C74 C75 142.5(10) . .
C72 C73 C74 C75 -5.4(15) . .
C50 C73 C74 C52 -3.1(12) . .
C72 C73 C74 C52 -151.1(11) . .
C53 C52 C74 C75 6(2) . .
C51 C52 C74 C75 -143.8(10) . .
C53 C52 C74 C73 154.2(13) . .
C51 C52 C74 C73 4.4(15) . .
C73 C74 C75 C76 7.9(14) . .
C52 C74 C75 C76 149.3(11) . .
C73 C74 C75 C55 -145.0(15) . .
C52 C74 C75 C55 -3.6(18) . .
C54 C55 C75 C74 -3(2) . .
C56 C55 C75 C74 147.4(13) . .
C54 C55 C75 C76 -156.7(14) . .
C56 C55 C75 C76 -6(2) . .
C74 C75 C76 C77 -148.7(11) . .
C55 C75 C76 C77 6.0(18) . .
C74 C75 C76 C84 -2.3(13) . .
C55 C75 C76 C84 152.4(13) . .
C75 C76 C77 C78 147.7(11) . .
C84 C76 C77 C78 -1.6(11) . .
C75 C76 C77 C57 -0.9(16) . .
C84 C76 C77 C57 -150.1(9) . .
C58 C57 C77 C78 3.9(14) . .
C56 C57 C77 C78 -148.5(10) . .
C58 C57 C77 C76 148.2(10) . .
C56 C57 C77 C76 -4.2(13) . .
C76 C77 C78 C60 -144.4(11) . .
C57 C77 C78 C60 2.2(16) . .
C76 C77 C78 C79 1.1(12) . .
C57 C77 C78 C79 147.7(9) . .
C59 C60 C78 C77 -3.5(18) . .
C61 C60 C78 C77 144.5(11) . .
C59 C60 C78 C79 -144.8(11) . .
C61 C60 C78 C79 3.2(16) . .
C77 C78 C79 C80 -143.9(10) . .
C60 C78 C79 C80 1.4(15) . .
C77 C78 C79 C84 -0.1(12) . .
C60 C78 C79 C84 145.2(11) . .
C84 C79 C80 C83 4.4(15) . .
C78 C79 C80 C83 143.0(10) . .
C84 C79 C80 C81 -143.0(11) . .
C78 C79 C80 C81 -4.5(14) . .
C83 C80 C81 C82 -1.6(13) . .
C79 C80 C81 C82 146.3(9) . .
C83 C80 C81 C61 -145.3(9) . .
C79 C80 C81 C61 2.7(14) . .
C60 C61 C81 C82 -145.9(10) . .
C62 C61 C81 C82 -0.7(10) . .
C60 C61 C81 C80 2.1(15) . .
C62 C61 C81 C80 147.3(9) . .
C68 C67 C82 C81 9.0(12) . .
C66 C67 C82 C81 -142.3(10) . .
C68 C67 C82 C63 149.3(8) . .
C66 C67 C82 C63 -2.0(12) . .
C80 C81 C82 C67 -5.9(13) . .
C61 C81 C82 C67 141.0(9) . .
C80 C81 C82 C63 -149.4(8) . .
C61 C81 C82 C63 -2.4(10) . .
C64 C63 C82 C67 5.7(12) . .
C62 C63 C82 C67 -141.2(8) . .
C64 C63 C82 C81 151.7(8) . .
C62 C63 C82 C81 4.8(9) . .
C81 C80 C83 C71 148.4(10) . .
C79 C80 C83 C71 -0.7(15) . .
C81 C80 C83 C68 5.3(14) . .
C79 C80 C83 C68 -143.8(9) . .
C72 C71 C83 C80 -3.9(16) . .
C70 C71 C83 C80 -149.1(10) . .
C72 C71 C83 C68 144.3(9) . .
C70 C71 C83 C68 -0.9(11) . .
C69 C68 C83 C80 148.1(9) . .
C67 C68 C83 C80 -2.0(13) . .
C69 C68 C83 C71 0.3(9) . .
C67 C68 C83 C71 -149.8(8) . .
C71 C72 C84 C79 -0.8(15) . .
C73 C72 C84 C79 148.5(10) . .
C71 C72 C84 C76 -141.2(10) . .
C73 C72 C84 C76 8.2(14) . .
C80 C79 C84 C72 -3.8(15) . .
C78 C79 C84 C72 -146.6(10) . .
C80 C79 C84 C76 142.1(10) . .
C78 C79 C84 C76 -0.8(11) . .
C77 C76 C84 C72 146.9(10) . .
C75 C76 C84 C72 -5.6(14) . .
C77 C76 C84 C79 1.4(11) . .
C75 C76 C84 C79 -151.1(9) . .
N3 Ni1 N1 C86 87.9(3) . .
N2 Ni1 N1 C86 176.7(3) 6 .
N2 Ni1 N1 C86 -0.9(3) . .
N3 Ni1 N1 C86 -87.9(3) . 6
N2 Ni1 N1 C86 0.9(3) 6 6
N2 Ni1 N1 C86 -176.7(3) . 6
N3 Ni1 N2 C91 0.5(2) . .
N2 Ni1 N2 C91 89(3) 6 .
N1 Ni1 N2 C91 178.3(2) . .
N3 Ni1 N2 C88 -177.8(2) . .
N2 Ni1 N2 C88 -89(3) 6 .
N1 Ni1 N2 C88 0.0(2) . .
N2 Ni1 N3 C93 -177.7(3) 6 .
N2 Ni1 N3 C93 -0.1(3) . .
N1 Ni1 N3 C93 -88.9(3) . .
N2 Ni1 N3 C93 0.1(3) 6 6
N2 Ni1 N3 C93 177.7(3) . 6
N1 Ni1 N3 C93 88.9(3) . 6
C86 N1 C86 C87 178.76(18) 6 .
Ni1 N1 C86 C87 2.2(5) . .
C86 N1 C86 C85 -0.1(4) 6 .
Ni1 N1 C86 C85 -176.6(2) . .
C85 C85 C86 C87 -178.8(2) 6 .
C95 C85 C86 C87 -2.6(4) . .
C85 C85 C86 N1 0.1(2) 6 .
C95 C85 C86 N1 176.3(3) . .
N1 C86 C87 C88 -2.5(5) . .
C85 C86 C87 C88 176.3(3) . .
C86 C87 C88 N2 1.5(5) . .
C86 C87 C88 C89 -177.0(3) . .
C91 N2 C88 C87 -178.9(3) . .
Ni1 N2 C88 C87 -0.3(4) . .
C91 N2 C88 C89 -0.3(3) . .
Ni1 N2 C88 C89 178.3(2) . .
C87 C88 C89 C90 178.6(3) . .
N2 C88 C89 C90 -0.1(4) . .
C87 C88 C89 C97 0.6(5) . .
N2 C88 C89 C97 -178.0(3) . .
C88 C89 C90 C91 0.4(4) . .
C97 C89 C90 C91 178.2(3) . .
C88 C89 C90 C99 -176.9(4) . .
C97 C89 C90 C99 0.9(6) . .
C88 N2 C91 C92 179.1(3) . .
Ni1 N2 C91 C92 0.5(4) . .
C88 N2 C91 C90 0.6(3) . .
Ni1 N2 C91 C90 -178.0(2) . .
C89 C90 C91 N2 -0.7(4) . .
C99 C90 C91 N2 176.8(3) . .
C89 C90 C91 C92 -179.2(3) . .
C99 C90 C91 C92 -1.8(5) . .
N2 C91 C92 C93 -2.2(5) . .
C90 C91 C92 C93 176.2(3) . .
C91 C92 C93 N3 2.7(5) . .
C91 C92 C93 C94 -174.9(3) . .
C93 N3 C93 C92 -179.55(19) 6 .
Ni1 N3 C93 C92 -1.4(5) . .
C93 N3 C93 C94 -1.8(4) 6 .
Ni1 N3 C93 C94 176.4(2) . .
C92 C93 C94 C94 179.0(2) . 6
N3 C93 C94 C94 1.1(3) . 6
C92 C93 C94 C101 2.4(5) . .
N3 C93 C94 C101 -175.5(3) . .
C85 C85 C95 C96 94.8(3) 6 .
C86 C85 C95 C96 -80.5(4) . .
C90 C89 C97 C98 -99.4(4) . .
C88 C89 C97 C98 78.0(5) . .
C89 C90 C99 C100 100.0(5) . .
C91 C90 C99 C100 -76.9(5) . .
C94 C94 C101 C102 -101.0(3) 6 .
C93 C94 C101 C102 74.8(4) . .
C110 C105 C106 C107 0.000(4) . .
C105 C106 C107 C108 0.000(4) . .
C106 C107 C108 C109 0.000(4) . .
C107 C108 C109 C110 0.000(8) . .
C108 C109 C110 C105 0.000(7) . .
C106 C105 C110 C109 0.000(6) . .
