#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:30:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178952 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/81/4118175.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_4118175
loop_
_publ_author_name
'Hongxiao Jin'
'Hua Yang'
'Meilan Yu'
'Ziyang Liu'
'Christine M. Beavers'
'Marilyn M. Olmstead'
'Alan L. Balch'
_publ_section_title
;
 Single Samarium Atoms in Large Fullerene Cages. Characterization of Two
 Isomers of Sm@C92 and Four Isomers of Sm@C94 with the X-ray
 Crystallographic Identification of Sm@C1(42)-C92, Sm@Cs(24)-C92, and
 Sm@C3v(134)-C94
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10933
_journal_page_last               10941
_journal_paper_doi               10.1021/ja302859r
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C94 Sm,C36 H44 Ni N4,2(C7 H8)'
_chemical_formula_sum            'C144 H60 N4 Ni Sm'
_chemical_formula_weight         2055.02
_chemical_name_common            Sm@C3v(134)-C94.Ni(OEP).2toluene
_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                 97.368(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.6869(8)
_cell_length_b                   15.1248(5)
_cell_length_c                   21.3153(6)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.3
_cell_measurement_theta_min      2.7
_cell_volume                     8212.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'Apex2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker ApexII CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'Advanced Light Source, BL 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            129486
_diffrn_reflns_theta_full        37.32
_diffrn_reflns_theta_max         37.32
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4168
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1377
_refine_ls_number_reflns         16962
_refine_ls_number_restraints     2683
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0842P)²+12.6624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                15111
_reflns_number_total             16962
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja302859r_si_002.cif
_cod_data_source_block           cb171
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4118175
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
Sm1 Sm 0.27102(4) 0.5000 0.70568(6) 0.03370(18) Uani 0.601(6) 2 d SPU . 1
Sm2 Sm 0.2664(2) 0.5000 0.7146(2) 0.0624(12) Uani 0.211(6) 2 d SPU . .
Sm3 Sm 0.33192(8) 0.5000 0.92272(6) 0.0638(7) Uani 0.1328(10) 2 d SP . .
Sm4 Sm 0.30451(17) 0.5000 0.70225(16) 0.0580(14) Uani 0.0539(11) 2 d SPU . .
C1_1 C 0.39953(16) 0.24194(19) 0.8532(2) 0.0563(9) Uani 0.8260(19) 1 d PU . 1
C2_1 C 0.43904(14) 0.2895(2) 0.82396(18) 0.0566(9) Uani 0.8260(19) 1 d PU . 1
C3_1 C 0.46565(11) 0.3464(2) 0.87250(15) 0.0442(6) Uani 0.8260(19) 1 d PU . 1
C4_1 C 0.44175(12) 0.3405(2) 0.92859(16) 0.0446(6) Uani 0.8260(19) 1 d PU . 1
C5_1 C 0.40358(15) 0.2717(2) 0.91700(18) 0.0524(8) Uani 0.8260(19) 1 d PU . 1
C6_1 C 0.35992(16) 0.2735(2) 0.94661(17) 0.0552(8) Uani 0.8260(19) 1 d PU . 1
C7_1 C 0.30865(17) 0.2500(2) 0.9120(2) 0.0614(10) Uani 0.8260(19) 1 d PU . 1
C8_1 C 0.30383(16) 0.22960(17) 0.8456(2) 0.0600(9) Uani 0.8260(19) 1 d PU . 1
C9_1 C 0.35031(16) 0.22100(17) 0.8180(2) 0.0609(9) Uani 0.8260(19) 1 d PU . 1
C10_1 C 0.34769(17) 0.2311(2) 0.7519(2) 0.0635(11) Uani 0.8260(19) 1 d PU . 1
C11_1 C 0.38768(15) 0.2790(3) 0.72267(19) 0.0603(10) Uani 0.8260(19) 1 d PU . 1
C12_1 C 0.43057(13) 0.3172(3) 0.76021(17) 0.0585(9) Uani 0.8260(19) 1 d PU . 1
C13_1 C 0.44708(11) 0.4020(3) 0.74290(15) 0.0560(8) Uani 0.8260(19) 1 d PU . 1
C14_1 C 0.47806(9) 0.4539(3) 0.78948(14) 0.0520(7) Uani 0.8260(19) 1 d PU . 1
C15_1 C 0.48570(10) 0.4245(2) 0.85533(14) 0.0442(6) Uani 0.8260(19) 1 d PU . 1
C16_1 C 0.48410(12) 0.5000 0.89558(18) 0.0372(7) Uani 0.8260(19) 2 d SPU . 1
C17_1 C 0.45513(12) 0.5000 0.94791(16) 0.0297(6) Uani 0.8260(19) 2 d SPU . 1
C18_1 C 0.43308(10) 0.4172(2) 0.96471(12) 0.0346(5) Uani 0.8260(19) 1 d PU . 1
C19_1 C 0.38709(12) 0.4168(2) 0.99835(12) 0.0415(6) Uani 0.8260(19) 1 d PU . 1
C20_1 C 0.35366(16) 0.3415(3) 0.99117(15) 0.0518(8) Uani 0.8260(19) 1 d PU . 1
C21_1 C 0.29639(16) 0.3497(3) 0.99146(16) 0.0600(9) Uani 0.8260(19) 1 d PU . 1
C22_1 C 0.27120(17) 0.2972(3) 0.93958(19) 0.0614(10) Uani 0.8260(19) 1 d PU . 1
C23_1 C 0.22381(15) 0.3257(3) 0.90424(18) 0.0645(10) Uani 0.8260(19) 1 d PU . 1
C24_1 C 0.21418(14) 0.3005(2) 0.83778(18) 0.0560(8) Uani 0.8260(19) 1 d PU . 1
C25_1 C 0.25310(15) 0.25351(19) 0.8096(2) 0.0552(9) Uani 0.8260(19) 1 d PU . 1
C26_1 C 0.25258(14) 0.25369(15) 0.7399(2) 0.0519(8) Uani 0.8260(19) 1 d PU . 1
C27_1 C 0.29904(14) 0.24336(17) 0.7129(2) 0.0533(8) Uani 0.8260(19) 1 d PU . 1
C28_1 C 0.30923(15) 0.2923(2) 0.65779(18) 0.0561(9) Uani 0.8260(19) 1 d PU . 1
C29_1 C 0.36295(15) 0.3202(3) 0.66711(16) 0.0592(9) Uani 0.8260(19) 1 d PU . 1
C30_1 C 0.37735(12) 0.4055(3) 0.65016(14) 0.0554(8) Uani 0.8260(19) 1 d PU . 1
C31_1 C 0.41860(10) 0.4540(3) 0.69016(14) 0.0535(8) Uani 0.8260(19) 1 d PU . 1
C40_1 C 0.36427(17) 0.5000 1.01559(16) 0.0431(8) Uani 0.8260(19) 2 d SPU . 1
C41_1 C 0.31151(19) 0.5000 1.02593(18) 0.0512(10) Uani 0.8260(19) 2 d SPU . 1
C42_1 C 0.27715(16) 0.4252(4) 1.00916(15) 0.0635(9) Uani 0.8260(19) 1 d PU . 1
C43_1 C 0.22742(14) 0.4517(4) 0.97856(16) 0.0670(10) Uani 0.8260(19) 1 d PU . 1
C44_1 C 0.19937(14) 0.4075(4) 0.92778(18) 0.0626(9) Uani 0.8260(19) 1 d PU . 1
C45_1 C 0.16466(12) 0.4543(3) 0.88579(17) 0.0635(9) Uani 0.8260(19) 1 d PU . 1
C46_1 C 0.14940(11) 0.4227(3) 0.82135(18) 0.0551(8) Uani 0.8260(19) 1 d PU . 1
C47_1 C 0.17320(12) 0.3491(3) 0.79666(18) 0.0515(8) Uani 0.8260(19) 1 d PU . 1
C48_1 C 0.17277(11) 0.3457(2) 0.73056(16) 0.0433(6) Uani 0.8260(19) 1 d PU . 1
C49_1 C 0.21142(12) 0.2998(2) 0.70193(16) 0.0452(7) Uani 0.8260(19) 1 d PU . 1
C50_1 C 0.21813(12) 0.3422(2) 0.64496(16) 0.0405(6) Uani 0.8260(19) 1 d PU . 1
C51_1 C 0.26902(14) 0.3452(2) 0.62370(15) 0.0489(7) Uani 0.8260(19) 1 d PU . 1
C52_1 C 0.28500(13) 0.4229(3) 0.59565(12) 0.0473(7) Uani 0.8260(19) 1 d PU . 1
C53_1 C 0.33801(13) 0.4520(3) 0.61073(13) 0.0543(8) Uani 0.8260(19) 1 d PU . 1
C70_1 C 0.13603(13) 0.5000 0.7833(2) 0.0478(9) Uani 0.8260(19) 2 d SPU . 1
C71_1 C 0.14063(11) 0.5000 0.7190(2) 0.0369(7) Uani 0.8260(19) 2 d SPU . 1
C72_1 C 0.15554(9) 0.4199(2) 0.69056(14) 0.0367(5) Uani 0.8260(19) 1 d PU . 1
C73_1 C 0.18398(10) 0.4191(2) 0.63731(12) 0.0344(5) Uani 0.8260(19) 1 d PU . 1
C74_1 C 0.20039(15) 0.5000 0.60892(15) 0.0352(7) Uani 0.8260(19) 2 d SPU . 1
C75_1 C 0.25127(17) 0.5000 0.58603(16) 0.0431(8) Uani 0.8260(19) 2 d SPU . 1
C1_2 C 0.1914(2) 0.5959(5) 0.9326(3) 0.051(3) Uani 0.0870(9) 1 d PGU . -2
C2_2 C 0.17491(19) 0.5007(5) 0.9227(3) 0.060(2) Uani 0.1740(19) 2 d SPGU . -2
C3_2 C 0.2082(2) 0.4504(5) 0.9702(3) 0.065(2) Uani 0.0870(9) 1 d PGU . -2
C4_2 C 0.2449(2) 0.5008(5) 1.0063(2) 0.061(2) Uani 0.1740(19) 2 d SPGU . -2
C5_2 C 0.2324(2) 0.5917(5) 0.9832(2) 0.050(3) Uani 0.0870(9) 1 d PGU . -2
C6_2 C 0.2718(2) 0.6531(5) 0.9844(2) 0.045(3) Uani 0.0870(9) 1 d PGU . -2
C7_2 C 0.2739(2) 0.7156(4) 0.9294(3) 0.041(3) Uani 0.0870(9) 1 d PGU . -2
C8_2 C 0.2338(2) 0.7116(4) 0.8757(3) 0.041(3) Uani 0.0870(9) 1 d PGU . -2
C9_2 C 0.19200(19) 0.6535(5) 0.8787(3) 0.044(3) Uani 0.0870(9) 1 d PGU . -2
C10_2 C 0.16289(16) 0.6204(5) 0.8229(3) 0.036(3) Uani 0.0870(9) 1 d PGU . -2
C11_2 C 0.14685(13) 0.5296(5) 0.8163(3) 0.049(2) Uani 0.0870(9) 1 d PGU . -2
C12_2 C 0.1590(2) 0.4662(5) 0.8642(3) 0.056(2) Uani 0.0870(9) 1 d PGU . -2
C13_2 C 0.1769(2) 0.3791(5) 0.8489(3) 0.0565(19) Uani 0.0870(9) 1 d PGU . -2
C14_2 C 0.2024(2) 0.3312(5) 0.8957(3) 0.060(2) Uani 0.0870(9) 1 d PGU . -2
C15_2 C 0.2231(2) 0.3671(5) 0.9598(3) 0.068(2) Uani 0.0870(9) 1 d PGU . -2
C16_2 C 0.2685(3) 0.3301(5) 0.9801(3) 0.065(2) Uani 0.0870(9) 1 d PGU . -2
C17_2 C 0.3078(3) 0.3806(5) 1.0104(2) 0.057(2) Uani 0.0870(9) 1 d PGU . -2
C18_2 C 0.2978(3) 0.4710(5) 1.02638(18) 0.056(2) Uani 0.0870(9) 1 d PGU . -2
C19_2 C 0.3357(3) 0.5387(5) 1.03110(17) 0.048(2) Uani 0.0870(9) 1 d PGU . -2
C20_2 C 0.3253(3) 0.6255(5) 1.0140(2) 0.039(3) Uani 0.0870(9) 1 d PGU . -2
C21_2 C 0.3590(2) 0.6888(4) 0.9759(2) 0.044(3) Uani 0.0870(9) 1 d PGU . -2
C22_2 C 0.3247(2) 0.7378(4) 0.9245(3) 0.040(3) Uani 0.0870(9) 1 d PGU . -2
C23_2 C 0.3406(2) 0.7589(3) 0.8674(3) 0.044(3) Uani 0.0870(9) 1 d PGU . -2
C24_2 C 0.3011(2) 0.7643(3) 0.8075(3) 0.044(3) Uani 0.0870(9) 1 d PGU . -2
C25_2 C 0.2511(2) 0.7392(3) 0.8166(3) 0.043(3) Uani 0.0870(9) 1 d PGU . -2
C26_2 C 0.2132(2) 0.7086(4) 0.7572(3) 0.042(3) Uani 0.0870(9) 1 d PGU . -2
C27_2 C 0.17352(17) 0.6506(5) 0.7623(3) 0.035(3) Uani 0.0870(9) 1 d PGU . -2
C28_2 C 0.16019(15) 0.5807(5) 0.7172(3) 0.041(3) Uani 0.0870(9) 1 d PGU . -2
C29_2 C 0.1484(1) 0.5005(5) 0.7493(3) 0.048(2) Uani 0.1740(19) 2 d SPGU . -2
C30_2 C 0.1661(2) 0.4202(5) 0.7349(3) 0.0476(19) Uani 0.0870(9) 1 d PGU . -2
C31_2 C 0.1845(2) 0.3541(4) 0.7822(3) 0.0509(19) Uani 0.0870(9) 1 d PGU . -2
C32_2 C 0.2182(2) 0.2948(4) 0.7711(3) 0.0505(17) Uani 0.0870(9) 1 d PGU . -2
C33_2 C 0.2510(3) 0.2486(3) 0.8245(3) 0.056(2) Uani 0.0870(9) 1 d PGU . -2
C34_2 C 0.2400(3) 0.2649(4) 0.8833(3) 0.062(2) Uani 0.0870(9) 1 d PGU . -2
C35_2 C 0.2799(3) 0.2669(4) 0.9411(3) 0.062(2) Uani 0.0870(9) 1 d PGU . -2
C36_2 C 0.3277(3) 0.2395(4) 0.9307(3) 0.057(2) Uani 0.0870(9) 1 d PGU . -2
C37_2 C 0.3711(3) 0.2830(4) 0.9647(3) 0.053(2) Uani 0.0870(9) 1 d PGU . -2
C38_2 C 0.3615(3) 0.3588(5) 1.0054(2) 0.051(2) Uani 0.0870(9) 1 d PGU . -2
C39_2 C 0.4026(2) 0.4207(5) 1.0090(2) 0.042(2) Uani 0.0870(9) 1 d PGU . -2
C40_2 C 0.3898(2) 0.5127(5) 1.02398(18) 0.044(2) Uani 0.0870(9) 1 d PGU . -2
C41_2 C 0.4202(2) 0.5764(5) 1.0016(2) 0.041(3) Uani 0.0870(9) 1 d PGU . -2
C42_2 C 0.4032(2) 0.6648(4) 0.9691(2) 0.050(3) Uani 0.0870(9) 1 d PGU . -2
C43_2 C 0.4223(2) 0.6970(4) 0.9123(3) 0.045(3) Uani 0.0870(9) 1 d PGU . -2
C44_2 C 0.3969(2) 0.7412(3) 0.8617(3) 0.046(3) Uani 0.0870(9) 1 d PGU . -2
C45_2 C 0.4114(2) 0.7347(4) 0.7988(3) 0.040(3) Uani 0.0870(9) 1 d PGU . -2
C46_2 C 0.3741(2) 0.7468(4) 0.7445(3) 0.042(3) Uani 0.0870(9) 1 d PGU . -2
C47_2 C 0.3185(2) 0.7596(3) 0.7480(3) 0.046(3) Uani 0.0870(9) 1 d PGU . -2
C48_2 C 0.2870(2) 0.7357(4) 0.6952(3) 0.052(3) Uani 0.0870(9) 1 d PGU . -2
C49_2 C 0.2350(2) 0.7102(4) 0.6991(3) 0.043(3) Uani 0.0870(9) 1 d PGU . -2
C50_2 C 0.2191(2) 0.6453(5) 0.6509(2) 0.046(3) Uani 0.0870(9) 1 d PGU . -2
C51_2 C 0.18591(18) 0.5780(5) 0.6606(2) 0.046(3) Uani 0.0870(9) 1 d PGU . -2
C52_2 C 0.1932(2) 0.5003(5) 0.6374(2) 0.048(2) Uani 0.1740(19) 2 d SPGU . -2
C53_2 C 0.18439(18) 0.4207(5) 0.6739(3) 0.046(2) Uani 0.0870(9) 1 d PGU . -2
C54_2 C 0.2230(2) 0.3526(5) 0.6611(3) 0.0444(19) Uani 0.0870(9) 1 d PGU . -2
C55_2 C 0.2394(2) 0.2910(4) 0.7107(3) 0.0482(19) Uani 0.0870(9) 1 d PGU . -2
C56_2 C 0.2874(3) 0.2568(4) 0.7034(3) 0.055(2) Uani 0.0870(9) 1 d PGU . -2
C57_2 C 0.3221(3) 0.2206(3) 0.7584(3) 0.053(2) Uani 0.0870(9) 1 d PGU . -2
C58_2 C 0.3021(3) 0.2138(3) 0.8170(3) 0.056(2) Uani 0.0870(9) 1 d PGU . -2
C59_2 C 0.3405(3) 0.2109(3) 0.8681(3) 0.0568(19) Uani 0.0870(9) 1 d PGU . -2
C60_2 C 0.3956(3) 0.2358(3) 0.8653(3) 0.054(2) Uani 0.0870(9) 1 d PGU . -2
C61_2 C 0.4108(3) 0.2770(4) 0.9243(3) 0.052(2) Uani 0.0870(9) 1 d PGU . -2
C62_2 C 0.4475(2) 0.3432(4) 0.9264(3) 0.0446(19) Uani 0.0870(9) 1 d PGU . -2
C63_2 C 0.4446(2) 0.4152(5) 0.9746(2) 0.0402(19) Uani 0.0870(9) 1 d PGU . -2
C64_2 C 0.47047(17) 0.4922(5) 0.9391(3) 0.042(2) Uani 0.0870(9) 1 d PGU . -2
C65_2 C 0.45818(18) 0.5678(5) 0.9509(2) 0.043(3) Uani 0.0870(9) 1 d PGU . -2
C66_2 C 0.46051(17) 0.6297(4) 0.8997(3) 0.049(3) Uani 0.0870(9) 1 d PGU . -2
C67_2 C 0.46832(15) 0.6153(4) 0.8382(3) 0.048(3) Uani 0.0870(9) 1 d PGU . -2
C68_2 C 0.44726(18) 0.6715(4) 0.7870(3) 0.040(3) Uani 0.0870(9) 1 d PGU . -2
C69_2 C 0.43555(18) 0.6385(5) 0.7242(3) 0.041(3) Uani 0.0870(9) 1 d PGU . -2
C70_2 C 0.3933(2) 0.6927(4) 0.6975(3) 0.043(3) Uani 0.0870(9) 1 d PGU . -2
C71_2 C 0.3590(2) 0.6609(5) 0.6480(2) 0.047(3) Uani 0.0870(9) 1 d PGU . -2
C72_2 C 0.3063(2) 0.6870(4) 0.6441(2) 0.048(3) Uani 0.0870(9) 1 d PGU . -2
C73_2 C 0.2643(2) 0.6322(5) 0.6173(2) 0.048(3) Uani 0.0870(9) 1 d PGU . -2
C74_2 C 0.2737(2) 0.5450(5) 0.59344(17) 0.048(3) Uani 0.0870(9) 1 d PGU . -2
C75_2 C 0.2384(2) 0.4813(5) 0.60059(19) 0.047(2) Uani 0.0870(9) 1 d PGU . -2
C76_2 C 0.2539(2) 0.3883(5) 0.6174(2) 0.048(2) Uani 0.0870(9) 1 d PGU . -2
C77_2 C 0.3056(2) 0.3668(5) 0.6210(2) 0.0539(19) Uani 0.0870(9) 1 d PGU . -2
C78_2 C 0.3220(3) 0.2953(4) 0.6638(3) 0.055(2) Uani 0.0870(9) 1 d PGU . -2
C79_2 C 0.3746(3) 0.2961(4) 0.6960(3) 0.057(2) Uani 0.0870(9) 1 d PGU . -2
C80_2 C 0.3750(3) 0.2463(3) 0.7529(3) 0.056(2) Uani 0.0870(9) 1 d PGU . -2
C81_2 C 0.4115(3) 0.2664(4) 0.8062(3) 0.053(2) Uani 0.0870(9) 1 d PGU . -2
C82_2 C 0.4453(2) 0.3386(4) 0.8059(3) 0.0461(18) Uani 0.0870(9) 1 d PGU . -2
C83_2 C 0.4659(2) 0.3770(4) 0.8660(3) 0.0460(19) Uani 0.0870(9) 1 d PGU . -2
C84_2 C 0.48005(14) 0.4638(5) 0.8732(3) 0.045(2) Uani 0.0870(9) 1 d PGU . -2
C85_2 C 0.47599(13) 0.5203(5) 0.8228(3) 0.050(2) Uani 0.0870(9) 1 d PGU . -2
C86_2 C 0.45876(15) 0.4863(5) 0.7555(3) 0.057(2) Uani 0.0870(9) 1 d PGU . -2
C87_2 C 0.43991(17) 0.5455(5) 0.7079(2) 0.051(3) Uani 0.0870(9) 1 d PGU . -2
C88_2 C 0.4092(2) 0.5203(5) 0.6549(2) 0.050(2) Uani 0.0870(9) 1 d PGU . -2
C89_2 C 0.3687(2) 0.5770(5) 0.6235(2) 0.047(3) Uani 0.0870(9) 1 d PGU . -2
C90_2 C 0.3279(2) 0.5199(5) 0.59626(17) 0.052(3) Uani 0.0870(9) 1 d PGU . -2
C91_2 C 0.3420(2) 0.4286(5) 0.6103(2) 0.053(2) Uani 0.0870(9) 1 d PGU . -2
C92_2 C 0.3929(2) 0.4318(5) 0.6470(2) 0.054(2) Uani 0.0870(9) 1 d PGU . -2
C93_2 C 0.4076(2) 0.3659(5) 0.6930(3) 0.0554(17) Uani 0.0870(9) 1 d PGU . -2
C94_2 C 0.44434(18) 0.3985(4) 0.7528(3) 0.054(2) Uani 0.0870(9) 1 d PGU . -2
Ni1 Ni 0.482724(9) 0.5000 0.577404(11) 0.01162(6) Uani 1 2 d S . .
N1 N 0.53990(6) 0.5000 0.64774(8) 0.0138(2) Uani 1 2 d SU . .
N2 N 0.48158(4) 0.37038(7) 0.57866(5) 0.01383(18) Uani 1 1 d U . .
N3 N 0.42435(6) 0.5000 0.50857(8) 0.0134(2) Uani 1 2 d SU . .
C95 C 0.60479(5) 0.45479(9) 0.72834(6) 0.0167(2) Uani 1 1 d U . .
C96 C 0.56454(5) 0.42803(9) 0.67818(6) 0.0148(2) Uani 1 1 d U . .
C97 C 0.55234(5) 0.34079(9) 0.66429(6) 0.0160(2) Uani 1 1 d U . .
H97 H 0.5723 0.2963 0.6880 0.019 Uiso 1 1 calc R . .
C98 C 0.51295(5) 0.31437(8) 0.61810(6) 0.0152(2) Uani 1 1 d U . .
C99 C 0.49937(5) 0.22255(8) 0.60519(7) 0.0173(2) Uani 1 1 d U . .
C100 C 0.45929(5) 0.22277(8) 0.55663(7) 0.0173(2) Uani 1 1 d U . .
C101 C 0.44895(5) 0.31456(8) 0.54063(6) 0.0148(2) Uani 1 1 d U . .
C102 C 0.41018(5) 0.34110(8) 0.49385(6) 0.0156(2) Uani 1 1 d U . .
H102 H 0.3905 0.2967 0.4699 0.019 Uiso 1 1 calc R . .
C103 C 0.39826(5) 0.42829(8) 0.47970(6) 0.01444(19) Uani 1 1 d U . .
C104 C 0.35535(5) 0.45504(9) 0.43312(6) 0.0155(2) Uani 1 1 d U . .
C105 C 0.63751(6) 0.39333(10) 0.77232(7) 0.0213(2) Uani 1 1 d U . .
H10A H 0.6699 0.4245 0.7904 0.026 Uiso 1 1 calc R . .
H10B H 0.6481 0.3422 0.7478 0.026 Uiso 1 1 calc R . .
C106 C 0.60915(8) 0.35937(13) 0.82627(9) 0.0308(3) Uani 1 1 d U . .
H10C H 0.6332 0.3230 0.8549 0.046 Uiso 1 1 calc R . .
H10D H 0.5788 0.3237 0.8089 0.046 Uiso 1 1 calc R . .
H10E H 0.5972 0.4096 0.8497 0.046 Uiso 1 1 calc R . .
C107 C 0.52489(6) 0.14540(9) 0.64100(8) 0.0223(3) Uani 1 1 d U . .
H10F H 0.5634 0.1544 0.6470 0.027 Uiso 1 1 calc R . .
H10G H 0.5174 0.0912 0.6154 0.027 Uiso 1 1 calc R . .
C108 C 0.50640(10) 0.13183(13) 0.70549(10) 0.0367(4) Uani 1 1 d U . .
H10H H 0.5256 0.0824 0.7273 0.055 Uiso 1 1 calc R . .
H10I H 0.4687 0.1187 0.6998 0.055 Uiso 1 1 calc R . .
H10J H 0.5129 0.1857 0.7308 0.055 Uiso 1 1 calc R . .
C109 C 0.42920(6) 0.14631(9) 0.52511(8) 0.0229(3) Uani 1 1 d U . .
H10K H 0.4496 0.0913 0.5347 0.027 Uiso 1 1 calc R . .
H10L H 0.4251 0.1551 0.4787 0.027 Uiso 1 1 calc R . .
C110 C 0.37460(8) 0.13527(13) 0.54648(10) 0.0331(4) Uani 1 1 d U . .
H11A H 0.3576 0.0824 0.5267 0.050 Uiso 1 1 calc R . .
H11B H 0.3531 0.1873 0.5337 0.050 Uiso 1 1 calc R . .
H11C H 0.3783 0.1291 0.5926 0.050 Uiso 1 1 calc R . .
C111 C 0.31649(5) 0.39371(10) 0.39724(7) 0.0191(2) Uani 1 1 d U . .
H11D H 0.3351 0.3407 0.3843 0.023 Uiso 1 1 calc R . .
H11E H 0.2999 0.4236 0.3584 0.023 Uiso 1 1 calc R . .
C112 C 0.27376(6) 0.36516(12) 0.43701(8) 0.0253(3) Uani 1 1 d U . .
H11F H 0.2472 0.3300 0.4109 0.038 Uiso 1 1 calc R . .
H11G H 0.2572 0.4177 0.4527 0.038 Uiso 1 1 calc R . .
H11H H 0.2895 0.3295 0.4729 0.038 Uiso 1 1 calc R . .
C113 C 0.12273(12) 0.5000 0.21402(16) 0.0223(4) Uani 0.40 1 d PU A 1
H113 H 0.0913 0.5000 0.2332 0.027 Uiso 0.40 1 calc PR A 1
C114 C 0.12000(11) 0.5000 0.14837(14) 0.0236(5) Uani 0.40 1 d PU A 1
H114 H 0.0868 0.5000 0.1229 0.028 Uiso 0.40 1 calc PR A 1
C115 C 0.16584(12) 0.5000 0.12012(13) 0.0238(5) Uani 0.40 1 d PU A 1
H115 H 0.1642 0.5000 0.0753 0.029 Uiso 0.40 1 calc PR A 1
C116 C 0.21431(17) 0.5000 0.15795(19) 0.0265(7) Uani 0.40 1 d PU A 1
H116 H 0.2458 0.5000 0.1389 0.032 Uiso 0.40 1 calc PR A 1
C117 C 0.21675(11) 0.5000 0.22321(15) 0.0236(5) Uani 0.40 1 d PU A 1
H117 H 0.2499 0.5000 0.2487 0.028 Uiso 0.40 1 calc PR A 1
C118 C 0.17096(11) 0.5000 0.25174(13) 0.0203(4) Uani 0.40 1 d PU A 1
C119 C 0.17492(17) 0.5000 0.32724(18) 0.0235(7) Uani 0.40 1 d PU A 1
H11I H 0.2045 0.5370 0.3449 0.035 Uiso 0.40 1 calc PR A 1
H11J H 0.1803 0.4394 0.3430 0.035 Uiso 0.40 1 calc PR A 1
H11K H 0.1423 0.5236 0.3400 0.035 Uiso 0.40 1 calc PR A 1
C120 C 0.1289(5) 0.5000 0.1849(8) 0.0252(15) Uani 0.10 1 d PU B 2
H120 H 0.1102 0.5000 0.1434 0.030 Uiso 0.10 1 calc PR B 2
C121 C 0.1024(6) 0.5000 0.2348(7) 0.0286(18) Uani 0.10 1 d PU B 2
H121 H 0.0651 0.5000 0.2283 0.034 Uiso 0.10 1 calc PR B 2
C122 C 0.1286(5) 0.5000 0.2971(6) 0.0263(16) Uani 0.10 1 d PU B 2
H122 H 0.1081 0.5000 0.3311 0.032 Uiso 0.10 1 calc PR B 2
C123 C 0.1800(6) 0.5000 0.3107(7) 0.019(2) Uani 0.10 1 d PU B 2
H123 H 0.1971 0.5000 0.3529 0.023 Uiso 0.10 1 calc PR B 2
C124 C 0.2099(5) 0.5000 0.2539(7) 0.0270(16) Uani 0.10 1 d PU B 2
H124 H 0.2471 0.5000 0.2604 0.032 Uiso 0.10 1 calc PR B 2
C125 C 0.1843(5) 0.5000 0.1929(6) 0.0253(13) Uani 0.10 1 d PU B 2
C126 C 0.2140(10) 0.5000 0.1376(9) 0.035(3) Uani 0.10 1 d PU B 2
H12A H 0.2514 0.5000 0.1531 0.052 Uiso 0.10 1 d PR B 2
H12B H 0.2055 0.5530 0.1119 0.052 Uiso 0.20 1 d PR B 2
C127 C -0.06491(14) 0.5170(2) 0.01927(16) 0.0265(8) Uani 0.50 1 d PU C -1
H127 H -0.0783 0.5548 -0.0146 0.032 Uiso 0.50 1 calc PR C -1
C128 C -0.06657(16) 0.4263(3) 0.01057(19) 0.0329(7) Uani 0.50 1 d PU C -1
H128 H -0.0814 0.4025 -0.0290 0.040 Uiso 0.50 1 calc PR C -1
C129 C -0.04637(18) 0.3689(3) 0.0601(3) 0.0377(8) Uani 0.50 1 d PU C -1
H129 H -0.0476 0.3066 0.0544 0.045 Uiso 0.50 1 calc PR C -1
C130 C -0.02509(18) 0.4050(4) 0.1163(2) 0.0398(9) Uani 0.50 1 d PU C -1
H130 H -0.0109 0.3672 0.1498 0.048 Uiso 0.50 1 calc PR C -1
C131 C -0.02384(13) 0.4941(17) 0.12517(16) 0.0338(18) Uani 0.50 1 d PU C -1
H131 H -0.0090 0.5170 0.1650 0.041 Uiso 0.50 1 calc PR C -1
C132 C -0.04391(14) 0.5537(3) 0.07693(18) 0.0290(6) Uani 0.50 1 d PU C -1
C133 C -0.04366(19) 0.6559(3) 0.0867(3) 0.0391(10) Uani 0.50 1 d PU C -1
H13A H -0.0235 0.6704 0.1276 0.059 Uiso 0.50 1 calc PR C -1
H13B H -0.0798 0.6770 0.0859 0.059 Uiso 0.50 1 calc PR C -1
H133 H -0.0275 0.6845 0.0527 0.059 Uiso 0.50 1 calc PR C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 '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 -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.1906 1.3024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.2130 4.0092 '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
C75_1 Sm1 C74_1 33.08(14) . .
C75_1 Sm1 C52_1 32.13(9) . 6_565
C74_1 Sm1 C52_1 57.17(11) . 6_565
C75_1 Sm1 C52_1 32.13(9) . .
C74_1 Sm1 C52_1 57.16(11) . .
C52_1 Sm1 C52_1 51.49(18) 6_565 .
C75_1 Sm1 C73_1 55.33(11) . 6_565
C74_1 Sm1 C73_1 31.10(7) . 6_565
C52_1 Sm1 C73_1 62.68(10) 6_565 6_565
C52_1 Sm1 C73_1 85.54(9) . 6_565
C75_1 Sm1 C73_1 55.33(11) . .
C74_1 Sm1 C73_1 31.10(7) . .
C52_1 Sm1 C73_1 85.54(10) 6_565 .
C52_1 Sm1 C73_1 62.68(10) . .
C73_1 Sm1 C73_1 52.06(10) 6_565 .
C75_1 Sm1 C53_1 50.26(12) . 6_565
C74_1 Sm1 C53_1 82.03(12) . 6_565
C52_1 Sm1 C53_1 29.21(10) 6_565 6_565
C52_1 Sm1 C53_1 48.98(12) . 6_565
C73_1 Sm1 C53_1 91.89(10) 6_565 6_565
C73_1 Sm1 C53_1 104.58(10) . 6_565
C75_1 Sm1 C53_1 50.26(12) . .
C74_1 Sm1 C53_1 82.03(12) . .
C52_1 Sm1 C53_1 48.98(12) 6_565 .
C52_1 Sm1 C53_1 29.21(10) . .
C73_1 Sm1 C53_1 104.58(10) 6_565 .
C73_1 Sm1 C53_1 91.89(10) . .
C53_1 Sm1 C53_1 28.85(19) 6_565 .
C75_1 Sm1 C51_1 53.97(8) . .
C74_1 Sm1 C51_1 64.05(8) . .
C52_1 Sm1 C51_1 79.60(13) 6_565 .
C52_1 Sm1 C51_1 28.63(12) . .
C73_1 Sm1 C51_1 95.05(9) 6_565 .
C73_1 Sm1 C51_1 51.96(9) . .
C53_1 Sm1 C51_1 75.54(13) 6_565 .
C53_1 Sm1 C51_1 49.49(13) . .
C75_1 Sm1 C51_1 53.97(8) . 6_565
C74_1 Sm1 C51_1 64.05(8) . 6_565
C52_1 Sm1 C51_1 28.63(12) 6_565 6_565
C52_1 Sm1 C51_1 79.60(13) . 6_565
C73_1 Sm1 C51_1 51.96(9) 6_565 6_565
C73_1 Sm1 C51_1 95.05(9) . 6_565
C53_1 Sm1 C51_1 49.49(13) 6_565 6_565
C53_1 Sm1 C51_1 75.54(13) . 6_565
C51_1 Sm1 C51_1 106.72(16) . 6_565
C75_1 Sm1 C50_1 62.55(8) . 6_565
C74_1 Sm1 C50_1 53.93(6) . 6_565
C52_1 Sm1 C50_1 51.18(12) 6_565 6_565
C52_1 Sm1 C50_1 94.22(11) . 6_565
C73_1 Sm1 C50_1 29.07(7) 6_565 6_565
C73_1 Sm1 C50_1 80.42(8) . 6_565
C53_1 Sm1 C50_1 76.95(12) 6_565 6_565
C53_1 Sm1 C50_1 100.13(12) . 6_565
C51_1 Sm1 C50_1 114.41(10) . 6_565
C51_1 Sm1 C50_1 28.30(10) 6_565 6_565
C52_2 Sm2 C75_2 36.53(10) . 6_565
C52_2 Sm2 C75_2 36.57(8) . .
C75_2 Sm2 C75_2 13.2(4) 6_565 .
C52_2 Sm2 C53_2 35.1(3) . 6_565
C75_2 Sm2 C53_2 58.07(15) 6_565 6_565
C75_2 Sm2 C53_2 65.30(19) . 6_565
C52_2 Sm2 C53_2 35.25(8) . .
C75_2 Sm2 C53_2 65.3(2) 6_565 .
C75_2 Sm2 C53_2 58.07(11) . .
C53_2 Sm2 C53_2 57.8(3) 6_565 .
C52_2 Sm2 C51_2 30.62(7) . .
C75_2 Sm2 C51_2 51.48(18) 6_565 .
C75_2 Sm2 C51_2 58.97(11) . .
C53_2 Sm2 C51_2 6.6 6_565 .
C53_2 Sm2 C51_2 57.14(12) . .
C52_2 Sm2 C51_2 30.8(3) . 6_565
C75_2 Sm2 C51_2 58.96(14) 6_565 6_565
C75_2 Sm2 C51_2 51.48(15) . 6_565
C53_2 Sm2 C51_2 57.14(13) 6_565 6_565
C53_2 Sm2 C51_2 6.60(6) . 6_565
C51_2 Sm2 C51_2 55.6(3) . 6_565
C52_2 Sm2 C76_2 56.2(2) . 6_565
C75_2 Sm2 C76_2 33.60(11) 6_565 6_565
C75_2 Sm2 C76_2 46.6(3) . 6_565
C53_2 Sm2 C76_2 53.73(15) 6_565 6_565
C53_2 Sm2 C76_2 91.2(2) . 6_565
C51_2 Sm2 C76_2 48.59(8) . 6_565
C51_2 Sm2 C76_2 86.03(18) 6_565 6_565
C52_2 Sm2 C76_2 56.37(12) . .
C75_2 Sm2 C76_2 46.6(3) 6_565 .
C75_2 Sm2 C76_2 33.60(8) . .
C53_2 Sm2 C76_2 91.2(2) 6_565 .
C53_2 Sm2 C76_2 53.73(11) . .
C51_2 Sm2 C76_2 86.03(15) . .
C51_2 Sm2 C76_2 48.59(12) 6_565 .
C74_1 Sm2 C76_2 48.33(16) . .
C76_2 Sm2 C76_2 78.8(3) 6_565 .
C52_2 Sm2 C54_2 56.3(2) . 6_565
C75_2 Sm2 C54_2 55.34(19) 6_565 6_565
C75_2 Sm2 C54_2 67.8(2) . 6_565
C53_2 Sm2 C54_2 32.98(12) 6_565 6_565
C53_2 Sm2 C54_2 88.0(3) . 6_565
C51_2 Sm2 C54_2 31.38(19) . 6_565
C51_2 Sm2 C54_2 85.53(19) 6_565 6_565
C74_1 Sm2 C54_2 56.65(10) . 6_565
C76_2 Sm2 C54_2 30.56(10) 6_565 6_565
C76_2 Sm2 C54_2 101.2(2) . 6_565
C40_1 Sm3 C41_1 36.67(17) . .
C40_1 Sm3 C19_1 37.62(10) . .
C41_1 Sm3 C19_1 62.86(13) . .
C40_1 Sm3 C19_1 37.62(10) . 6_565
C41_1 Sm3 C19_1 62.86(13) . 6_565
C19_1 Sm3 C19_1 64.23(16) . 6_565
C19_2 Sm3 C40_2 35.33(6) 6_565 6_565
C19_2 Sm3 C40_2 38.98(17) . 6_565
C19_2 Sm3 C40_2 38.98(17) 6_565 .
C19_2 Sm3 C40_2 35.33(6) . .
C40_2 Sm3 C40_2 8.9(3) 6_565 .
C19_2 Sm3 C18_2 33.25(8) 6_565 6_565
C19_2 Sm3 C18_2 22.76(8) . 6_565
C40_2 Sm3 C18_2 58.93(10) 6_565 6_565
C40_2 Sm3 C18_2 57.09(9) . 6_565
C19_2 Sm3 C18_2 22.76(7) 6_565 .
C19_2 Sm3 C18_2 33.25(5) . .
C40_2 Sm3 C18_2 57.10(9) 6_565 .
C40_2 Sm3 C18_2 58.93(9) . .
C18_2 Sm3 C18_2 20.1(4) 6_565 .
C19_2 Sm3 C39_2 44.44(13) 6_565 .
C19_2 Sm3 C39_2 60.36(9) . .
C40_2 Sm3 C39_2 24.5(3) 6_565 .
C40_2 Sm3 C39_2 32.82(5) . .
C18_2 Sm3 C39_2 76.00(19) 6_565 .
C18_2 Sm3 C39_2 66.60(9) . .
C40_1 Sm3 C39_2 35.42(14) . 6_565
C41_1 Sm3 C39_2 64.41(16) . 6_565
C19_1 Sm3 C39_2 58.66(15) . 6_565
C19_1 Sm3 C39_2 6.56(16) 6_565 6_565
C19_2 Sm3 C39_2 60.36(12) 6_565 6_565
C19_2 Sm3 C39_2 44.44(10) . 6_565
C40_2 Sm3 C39_2 32.82(7) 6_565 6_565
C40_2 Sm3 C39_2 24.5(3) . 6_565
C18_2 Sm3 C39_2 66.60(12) 6_565 6_565
C18_2 Sm3 C39_2 76.00(16) . 6_565
C39_2 Sm3 C39_2 52.9(3) . 6_565
C53_1 Sm4 C53_1 36.0(2) 6_565 .
C90_2 Sm4 C90_2 14.2(4) . 6_565
C90_2 Sm4 C74_2 34.30(7) . .
C90_2 Sm4 C74_2 40.8(2) 6_565 .
C90_2 Sm4 C74_2 40.8(2) . 6_565
C90_2 Sm4 C74_2 34.30(8) 6_565 6_565
C74_2 Sm4 C74_2 32.3(4) . 6_565
C90_2 Sm4 C91_2 20.6(3) . 6_565
C90_2 Sm4 C91_2 33.87(8) 6_565 6_565
C74_2 Sm4 C91_2 42.10(10) . 6_565
C74_2 Sm4 C91_2 59.67(14) 6_565 6_565
C90_2 Sm4 C91_2 33.87(7) . .
C90_2 Sm4 C91_2 20.6(3) 6_565 .
C74_2 Sm4 C91_2 59.67(11) . .
C74_2 Sm4 C91_2 42.11(12) 6_565 .
C91_2 Sm4 C91_2 50.5(3) 6_565 .
C53_1 Sm4 C52_1 33.63(12) 6_565 6_565
C53_1 Sm4 C52_1 56.67(16) . 6_565
C90_2 Sm4 C52_1 32.58(18) . 6_565
C90_2 Sm4 C52_1 43.2(2) 6_565 6_565
C74_2 Sm4 C52_1 12.79(19) . 6_565
C74_2 Sm4 C52_1 43.9(2) 6_565 6_565
C91_2 Sm4 C52_1 33.42(16) 6_565 6_565
C91_2 Sm4 C52_1 63.6(2) . 6_565
C53_1 Sm4 C52_1 56.68(16) 6_565 .
C53_1 Sm4 C52_1 33.63(13) . .
C52_1 Sm4 C52_1 54.51(19) 6_565 .
C9_1 C1_1 C5_1 121.8(4) . .
C9_1 C1_1 C2_1 120.5(4) . .
C5_1 C1_1 C2_1 106.6(3) . .
C12_1 C2_1 C3_1 120.8(4) . .
C12_1 C2_1 C1_1 122.1(3) . .
C3_1 C2_1 C1_1 106.2(3) . .
C15_1 C3_1 C4_1 120.3(3) . .
C15_1 C3_1 C2_1 119.0(3) . .
C4_1 C3_1 C2_1 110.5(3) . .
C3_1 C4_1 C18_1 121.3(3) . .
C3_1 C4_1 C5_1 105.2(3) . .
C18_1 C4_1 C5_1 122.3(3) . .
C6_1 C5_1 C1_1 119.2(3) . .
C6_1 C5_1 C4_1 119.7(3) . .
C1_1 C5_1 C4_1 111.1(4) . .
C5_1 C6_1 C20_1 119.7(3) . .
C5_1 C6_1 C7_1 120.2(4) . .
C20_1 C6_1 C7_1 109.8(4) . .
C22_1 C7_1 C8_1 123.4(3) . .
C22_1 C7_1 C6_1 106.8(4) . .
C8_1 C7_1 C6_1 120.3(4) . .
C9_1 C8_1 C7_1 117.5(3) . .
C9_1 C8_1 C25_1 123.3(4) . .
C7_1 C8_1 C25_1 114.8(4) . .
C8_1 C9_1 C10_1 118.4(3) . .
C8_1 C9_1 C1_1 120.3(4) . .
C10_1 C9_1 C1_1 115.4(5) . .
C9_1 C10_1 C27_1 121.6(5) . .
C9_1 C10_1 C11_1 122.3(3) . .
C27_1 C10_1 C11_1 107.4(4) . .
C12_1 C11_1 C29_1 122.2(5) . .
C12_1 C11_1 C10_1 120.4(4) . .
C29_1 C11_1 C10_1 108.1(3) . .
C11_1 C12_1 C2_1 116.1(5) . .
C11_1 C12_1 C13_1 117.7(4) . .
C2_1 C12_1 C13_1 120.4(3) . .
C12_1 C13_1 C14_1 118.5(3) . .
C12_1 C13_1 C31_1 122.8(3) . .
C14_1 C13_1 C31_1 114.4(4) . .
C14_1 C14_1 C13_1 123.4(2) 6_565 .
C14_1 C14_1 C15_1 107.7(2) 6_565 .
C13_1 C14_1 C15_1 119.7(4) . .
C3_1 C15_1 C16_1 119.4(3) . .
C3_1 C15_1 C14_1 121.0(3) . .
C16_1 C15_1 C14_1 108.8(3) . .
C17_1 C16_1 C15_1 122.0(2) . .
C17_1 C16_1 C15_1 122.0(2) . 6_565
C15_1 C16_1 C15_1 105.7(4) . 6_565
C16_1 C17_1 C18_1 117.30(18) . .
C16_1 C17_1 C18_1 117.30(18) . 6_565
C18_1 C17_1 C18_1 121.1(3) . 6_565
C4_1 C18_1 C17_1 118.7(3) . .
C4_1 C18_1 C19_1 117.1(3) . .
C17_1 C18_1 C19_1 119.7(3) . .
C4_1 C18_1 Sm3 112.21(16) . .
C17_1 C18_1 Sm3 85.02(15) . .
C19_1 C18_1 Sm3 53.65(13) . .
C20_1 C19_1 C40_1 117.5(3) . .
C20_1 C19_1 C18_1 117.8(3) . .
C40_1 C19_1 C18_1 119.9(3) . .
C20_1 C19_1 Sm3 92.97(18) . .
C40_1 C19_1 Sm3 59.12(17) . .
C18_1 C19_1 Sm3 96.61(15) . .
C19_1 C20_1 C6_1 122.2(3) . .
C19_1 C20_1 C21_1 121.4(4) . .
C6_1 C20_1 C21_1 105.1(3) . .
C19_1 C20_1 Sm3 56.84(15) . .
C6_1 C20_1 Sm3 107.51(17) . .
C21_1 C20_1 Sm3 78.5(2) . .
C42_1 C21_1 C22_1 123.2(4) . .
C42_1 C21_1 C20_1 118.9(4) . .
C22_1 C21_1 C20_1 107.4(4) . .
C42_1 C21_1 Sm3 67.76(19) . .
C22_1 C21_1 Sm3 100.52(17) . .
C20_1 C21_1 Sm3 71.75(16) . .
C7_1 C22_1 C23_1 121.8(4) . .
C7_1 C22_1 C21_1 109.9(4) . .
C23_1 C22_1 C21_1 120.7(5) . .
C22_1 C23_1 C24_1 117.7(5) . .
C22_1 C23_1 C44_1 116.2(4) . .
C24_1 C23_1 C44_1 120.9(3) . .
C25_1 C24_1 C23_1 120.0(3) . .
C25_1 C24_1 C47_1 119.0(3) . .
C23_1 C24_1 C47_1 117.8(4) . .
C24_1 C25_1 C8_1 121.8(4) . .
C24_1 C25_1 C26_1 120.4(3) . .
C8_1 C25_1 C26_1 114.6(4) . .
C27_1 C26_1 C49_1 115.4(3) . .
C27_1 C26_1 C25_1 120.9(3) . .
C49_1 C26_1 C25_1 118.7(4) . .
C26_1 C27_1 C10_1 120.4(4) . .
C26_1 C27_1 C28_1 122.2(3) . .
C10_1 C27_1 C28_1 107.8(4) . .
C51_1 C28_1 C29_1 121.8(4) . .
C51_1 C28_1 C27_1 120.5(4) . .
C29_1 C28_1 C27_1 108.1(3) . .
C30_1 C29_1 C11_1 121.1(3) . .
C30_1 C29_1 C28_1 121.1(3) . .
C11_1 C29_1 C28_1 107.9(4) . .
C29_1 C30_1 C53_1 114.7(3) . .
C29_1 C30_1 C31_1 120.3(3) . .
C53_1 C30_1 C31_1 120.2(4) . .
C29_1 C30_1 Sm4 99.3(2) . .
C53_1 C30_1 Sm4 60.14(16) . .
C31_1 C30_1 Sm4 89.03(19) . .
C31_1 C31_1 C30_1 120.0(2) 6_565 .
C31_1 C31_1 C13_1 122.0(2) 6_565 .
C30_1 C31_1 C13_1 115.1(4) . .
C31_1 C31_1 Sm4 76.83(8) 6_565 .
C30_1 C31_1 Sm4 62.24(14) . .
C13_1 C31_1 Sm4 116.20(19) . .
C41_1 C40_1 C19_1 118.0(2) . 6_565
C41_1 C40_1 C19_1 118.0(2) . .
C19_1 C40_1 C19_1 119.7(4) 6_565 .
C41_1 C40_1 Sm3 82.6(3) . .
C19_1 C40_1 Sm3 83.26(17) 6_565 .
C19_1 C40_1 Sm3 83.25(17) . .
C40_1 C41_1 C42_1 122.1(3) . .
C40_1 C41_1 C42_1 122.1(3) . 6_565
C42_1 C41_1 C42_1 102.5(5) . 6_565
C40_1 C41_1 Sm3 60.7(2) . .
C42_1 C41_1 Sm3 88.3(2) . .
C42_1 C41_1 Sm3 88.3(2) 6_565 .
C21_1 C42_1 C43_1 117.5(4) . .
C21_1 C42_1 C41_1 120.5(4) . .
C43_1 C42_1 C41_1 112.2(5) . .
C21_1 C42_1 Sm3 85.44(19) . .
C43_1 C42_1 Sm3 94.9(2) . .
C41_1 C42_1 Sm3 59.25(18) . .
C44_1 C43_1 C42_1 124.7(5) . .
C44_1 C43_1 C43_1 118.7(3) . 6_565
C42_1 C43_1 C43_1 106.4(3) . 6_565
C45_1 C44_1 C43_1 119.1(5) . .
C45_1 C44_1 C23_1 118.1(4) . .
C43_1 C44_1 C23_1 117.3(4) . .
C44_1 C45_1 C45_1 121.0(3) . 6_565
C44_1 C45_1 C46_1 121.1(5) . .
C45_1 C45_1 C46_1 109.1(3) 6_565 .
C47_1 C46_1 C70_1 121.1(3) . .
C47_1 C46_1 C45_1 122.3(3) . .
C70_1 C46_1 C45_1 106.3(4) . .
C46_1 C47_1 C48_1 117.1(3) . .
C46_1 C47_1 C24_1 118.9(4) . .
C48_1 C47_1 C24_1 119.3(4) . .
C47_1 C48_1 C49_1 122.3(3) . .
C47_1 C48_1 C72_1 121.7(3) . .
C49_1 C48_1 C72_1 107.8(3) . .
C50_1 C49_1 C48_1 108.7(3) . .
C50_1 C49_1 C26_1 123.4(3) . .
C48_1 C49_1 C26_1 120.3(3) . .
C49_1 C50_1 C51_1 120.3(3) . .
C49_1 C50_1 C73_1 108.9(3) . .
C51_1 C50_1 C73_1 120.0(3) . .
C49_1 C50_1 Sm1 95.18(16) . .
C51_1 C50_1 Sm1 74.19(15) . .
C73_1 C50_1 Sm1 68.93(13) . .
C49_1 C50_1 Sm2 91.37(19) . .
C51_1 C50_1 Sm2 78.2(2) . .
C73_1 C50_1 Sm2 67.89(15) . .
C52_1 C51_1 C28_1 117.0(3) . .
C52_1 C51_1 C50_1 119.2(3) . .
C28_1 C51_1 C50_1 116.7(4) . .
C52_1 C51_1 Sm1 66.39(15) . .
C28_1 C51_1 Sm1 100.85(15) . .
C50_1 C51_1 Sm1 77.50(15) . .
C52_1 C51_1 Sm4 59.46(15) . .
C28_1 C51_1 Sm4 90.27(17) . .
C50_1 C51_1 Sm4 94.21(18) . .
C52_1 C51_1 Sm2 70.05(17) . .
C28_1 C51_1 Sm2 100.35(16) . .
C50_1 C51_1 Sm2 74.27(18) . .
C51_1 C52_1 C53_1 119.0(3) . .
C51_1 C52_1 C75_1 122.1(3) . .
C53_1 C52_1 C75_1 108.6(4) . .
C51_1 C52_1 Sm4 92.19(17) . .
C53_1 C52_1 Sm4 65.47(18) . .
C75_1 C52_1 Sm4 78.68(18) . .
C51_1 C52_1 Sm1 84.98(16) . .
C53_1 C52_1 Sm1 84.24(17) . .
C75_1 C52_1 Sm1 68.29(17) . .
C51_1 C52_1 Sm2 82.75(17) . .
C53_1 C52_1 Sm2 86.42(19) . .
C75_1 C52_1 Sm2 68.70(17) . .
C30_1 C53_1 C52_1 124.6(4) . .
C30_1 C53_1 C53_1 119.8(3) . 6_565
C52_1 C53_1 C53_1 108.0(2) . 6_565
C30_1 C53_1 Sm4 88.29(18) . .
C52_1 C53_1 Sm4 80.90(19) . .
C53_1 C53_1 Sm4 71.98(12) 6_565 .
C30_1 C53_1 Sm1 98.73(16) . .
C52_1 C53_1 Sm1 66.54(15) . .
C53_1 C53_1 Sm1 75.57(9) 6_565 .
C71_1 C70_1 C46_1 120.7(2) . .
C71_1 C70_1 C46_1 120.7(2) . 6_565
C46_1 C70_1 C46_1 108.6(5) . 6_565
C70_1 C71_1 C72_1 118.6(2) . 6_565
C70_1 C71_1 C72_1 118.6(2) . .
C72_1 C71_1 C72_1 116.0(4) 6_565 .
C73_1 C72_1 C71_1 122.5(3) . .
C73_1 C72_1 C48_1 108.3(3) . .
C71_1 C72_1 C48_1 119.2(3) . .
C72_1 C73_1 C74_1 122.0(2) . .
C72_1 C73_1 C50_1 106.3(3) . .
C74_1 C73_1 C50_1 121.2(3) . .
C72_1 C73_1 Sm1 92.21(13) . .
C74_1 C73_1 Sm1 65.91(14) . .
C50_1 C73_1 Sm1 82.00(14) . .
C72_1 C73_1 Sm2 87.35(18) . .
C74_1 C73_1 Sm2 68.77(16) . .
C50_1 C73_1 Sm2 83.30(15) . .
C73_1 C74_1 C73_1 115.0(4) . 6_565
C73_1 C74_1 C75_1 117.50(19) . .
C73_1 C74_1 C75_1 117.50(19) 6_565 .
C73_1 C74_1 Sm1 82.99(14) . .
C73_1 C74_1 Sm1 82.99(14) 6_565 .
C75_1 C74_1 Sm1 72.30(18) . .
C73_1 C74_1 Sm2 80.41(16) . .
C73_1 C74_1 Sm2 80.41(16) 6_565 .
C75_1 C74_1 Sm2 77.2(2) . .
C52_1 C75_1 C52_1 106.9(4) . 6_565
C52_1 C75_1 C74_1 119.9(2) . .
C52_1 C75_1 C74_1 119.9(2) 6_565 .
C52_1 C75_1 Sm1 79.58(17) . .
C52_1 C75_1 Sm1 79.58(17) 6_565 .
C74_1 C75_1 Sm1 74.62(18) . .
C52_1 C75_1 Sm4 69.13(17) . .
C52_1 C75_1 Sm4 69.13(17) 6_565 .
C74_1 C75_1 Sm4 93.7(2) . .
C52_1 C75_1 Sm2 81.48(18) . .
C52_1 C75_1 Sm2 81.48(18) 6_565 .
C74_1 C75_1 Sm2 71.3(2) . .
C5_2 C1_2 C9_2 123.6 . .
C5_2 C1_2 C2_2 103.5 . .
C9_2 C1_2 C2_2 119.7 . .
C12_2 C2_2 C3_2 121.0 . .
C12_2 C2_2 C1_2 122.6 . .
C3_2 C2_2 C1_2 105.8 . .
C15_2 C3_2 C4_2 115.0 . .
C15_2 C3_2 C2_2 122.1 . .
C4_2 C3_2 C2_2 113.6 . .
C3_2 C4_2 C18_2 123.2 . .
C3_2 C4_2 C5_2 103.0 . .
C18_2 C4_2 C5_2 122.9 . .
C3_2 C4_2 Sm3 100.03(9) . .
C18_2 C4_2 Sm3 55.64(8) . .
C5_2 C4_2 Sm3 87.30(10) . .
C6_2 C5_2 C1_2 117.5 . .
C6_2 C5_2 C4_2 119.6 . .
C1_2 C5_2 C4_2 113.9 . .
C5_2 C6_2 C20_2 117.1 . .
C5_2 C6_2 C7_2 120.6 . .
C20_2 C6_2 C7_2 112.3 . .
C22_2 C7_2 C8_2 122.9 . .
C22_2 C7_2 C6_2 110.0 . .
C8_2 C7_2 C6_2 119.8 . .
C9_2 C8_2 C7_2 117.8 . .
C9_2 C8_2 C25_2 122.9 . .
C7_2 C8_2 C25_2 114.3 . .
C8_2 C9_2 C10_2 120.8 . .
C8_2 C9_2 C1_2 120.2 . .
C10_2 C9_2 C1_2 113.5 . .
C9_2 C10_2 C27_2 120.4 . .
C9_2 C10_2 C11_2 122.4 . .
C27_2 C10_2 C11_2 107.6 . .
C12_2 C11_2 C10_2 123.2 . .
C12_2 C11_2 C29_2 117.4 . .
C10_2 C11_2 C29_2 109.4 . .
C2_2 C12_2 C11_2 114.5 . .
C2_2 C12_2 C13_2 119.2 . .
C11_2 C12_2 C13_2 120.3 . .
C14_2 C13_2 C12_2 117.8 . .
C14_2 C13_2 C31_2 117.2 . .
C12_2 C13_2 C31_2 121.7 . .
C13_2 C14_2 C34_2 121.2 . .
C13_2 C14_2 C15_2 124.4 . .
C34_2 C14_2 C15_2 104.6 . .
C16_2 C15_2 C3_2 127.2 . .
C16_2 C15_2 C14_2 109.9 . .
C3_2 C15_2 C14_2 114.5 . .
C15_2 C16_2 C35_2 111.0 . .
C15_2 C16_2 C17_2 119.2 . .
C35_2 C16_2 C17_2 119.5 . .
C16_2 C17_2 C38_2 119.8 . .
C16_2 C17_2 C18_2 120.2 . .
C38_2 C17_2 C18_2 115.9 . .
C16_2 C17_2 Sm3 105.52(10) . .
C38_2 C17_2 Sm3 78.24(10) . .
C18_2 C17_2 Sm3 66.20(10) . .
C19_2 C18_2 C17_2 124.5 . .
C19_2 C18_2 C4_2 114.2 . .
C17_2 C18_2 C4_2 114.5 . .
C19_2 C18_2 Sm3 67.72(11) . .
C17_2 C18_2 Sm3 82.26(12) . .
C4_2 C18_2 Sm3 96.10(11) . .
C20_2 C19_2 C18_2 124.5 . .
C20_2 C19_2 C40_2 112.3 . .
C18_2 C19_2 C40_2 116.9 . .
C20_2 C19_2 Sm3 89.70(12) . .
C18_2 C19_2 Sm3 79.02(12) . .
C40_2 C19_2 Sm3 75.80(12) . .
C19_2 C20_2 C6_2 120.8 . .
C19_2 C20_2 C21_2 127.8 . .
C6_2 C20_2 C21_2 98.5 . .
C19_2 C20_2 Sm3 60.06(9) . .
C6_2 C20_2 Sm3 91.77(10) . .
C21_2 C20_2 Sm3 88.17(10) . .
C42_2 C21_2 C22_2 121.7 . .
C42_2 C21_2 C20_2 117.3 . .
C22_2 C21_2 C20_2 111.3 . .
C7_2 C22_2 C23_2 121.6 . .
C7_2 C22_2 C21_2 107.4 . .
C23_2 C22_2 C21_2 123.1 . .
C22_2 C23_2 C44_2 115.8 . .
C22_2 C23_2 C24_2 120.7 . .
C44_2 C23_2 C24_2 119.3 . .
C25_2 C24_2 C47_2 121.7 . .
C25_2 C24_2 C23_2 113.6 . .
C47_2 C24_2 C23_2 120.0 . .
C24_2 C25_2 C8_2 126.6 . .
C24_2 C25_2 C26_2 117.6 . .
C8_2 C25_2 C26_2 113.0 . .
C27_2 C26_2 C49_2 117.6 . .
C27_2 C26_2 C25_2 121.4 . .
C49_2 C26_2 C25_2 115.3 . .
C26_2 C27_2 C10_2 120.7 . .
C26_2 C27_2 C28_2 122.4 . .
C10_2 C27_2 C28_2 108.2 . .
C27_2 C28_2 C29_2 110.3 . .
C27_2 C28_2 C51_2 118.8 . .
C29_2 C28_2 C51_2 121.1 . .
C27_2 C28_2 Sm2 99.90(11) . .
C29_2 C28_2 Sm2 85.07(12) . .
C51_2 C28_2 Sm2 57.29(12) . .
C30_2 C29_2 C28_2 123.5 . .
C30_2 C29_2 C11_2 122.2 . .
C28_2 C29_2 C11_2 103.7 . .
C29_2 C30_2 C53_2 111.1 . .
C29_2 C30_2 C31_2 123.4 . .
C53_2 C30_2 C31_2 121.1 . .
C29_2 C30_2 Sm2 89.52(12) . .
C53_2 C30_2 Sm2 57.92(12) . .
C31_2 C30_2 Sm2 99.88(10) . .
C32_2 C31_2 C30_2 121.1 . .
C32_2 C31_2 C13_2 121.3 . .
C30_2 C31_2 C13_2 114.3 . .
C31_2 C32_2 C55_2 121.6 . .
C31_2 C32_2 C33_2 120.7 . .
C55_2 C32_2 C33_2 114.4 . .
C34_2 C33_2 C58_2 118.3 . .
C34_2 C33_2 C32_2 117.2 . .
C58_2 C33_2 C32_2 121.2 . .
C33_2 C34_2 C14_2 121.7 . .
C33_2 C34_2 C35_2 124.6 . .
C14_2 C34_2 C35_2 103.9 . .
C16_2 C35_2 C36_2 127.4 . .
C16_2 C35_2 C34_2 110.4 . .
C36_2 C35_2 C34_2 113.8 . .
C35_2 C36_2 C37_2 116.8 . .
C35_2 C36_2 C59_2 123.5 . .
C37_2 C36_2 C59_2 110.4 . .
C36_2 C37_2 C61_2 103.9 . .
C36_2 C37_2 C38_2 118.9 . .
C61_2 C37_2 C38_2 126.4 . .
C39_2 C38_2 C17_2 124.3 . .
C39_2 C38_2 C37_2 111.6 . .
C17_2 C38_2 C37_2 117.2 . .
C39_2 C38_2 Sm3 70.66(10) . .
C17_2 C38_2 Sm3 71.75(10) . .
C37_2 C38_2 Sm3 105.89(9) . .
C63_2 C39_2 C38_2 124.2 . .
C63_2 C39_2 C40_2 112.5 . .
C38_2 C39_2 C40_2 117.0 . .
C63_2 C39_2 Sm3 99.68(9) . .
C38_2 C39_2 Sm3 79.85(11) . .
C40_2 C39_2 Sm3 65.06(11) . .
C41_2 C40_2 C19_2 116.1 . .
C41_2 C40_2 C39_2 115.9 . .
C19_2 C40_2 C39_2 120.9 . .
C41_2 C40_2 Sm3 93.24(11) . .
C19_2 C40_2 Sm3 68.88(11) . .
C39_2 C40_2 Sm3 82.12(12) . .
C40_2 C41_2 C42_2 128.7 . .
C40_2 C41_2 C65_2 128.6 . .
C42_2 C41_2 C65_2 85.9 . .
C40_2 C41_2 Sm3 58.57(8) . .
C42_2 C41_2 Sm3 85.92(10) . .
C65_2 C41_2 Sm3 94.50(9) . .
C21_2 C42_2 C43_2 114.9 . .
C21_2 C42_2 C41_2 114.9 . .
C43_2 C42_2 C41_2 124.0 . .
C44_2 C43_2 C42_2 130.3 . .
C44_2 C43_2 C66_2 117.5 . .
C42_2 C43_2 C66_2 103.1 . .
C43_2 C44_2 C45_2 123.3 . .
C43_2 C44_2 C23_2 113.3 . .
C45_2 C44_2 C23_2 117.2 . .
C68_2 C45_2 C46_2 109.8 . .
C68_2 C45_2 C44_2 118.6 . .
C46_2 C45_2 C44_2 121.6 . .
C45_2 C46_2 C70_2 104.0 . .
C45_2 C46_2 C47_2 122.8 . .
C70_2 C46_2 C47_2 122.7 . .
C48_2 C47_2 C24_2 122.9 . .
C48_2 C47_2 C46_2 114.2 . .
C24_2 C47_2 C46_2 118.9 . .
C47_2 C48_2 C49_2 119.8 . .
C47_2 C48_2 C72_2 122.4 . .
C49_2 C48_2 C72_2 108.8 . .
C48_2 C49_2 C26_2 122.6 . .
C48_2 C49_2 C50_2 109.3 . .
C26_2 C49_2 C50_2 120.1 . .
C51_2 C50_2 C49_2 121.8 . .
C51_2 C50_2 C73_2 121.9 . .
C49_2 C50_2 C73_2 105.9 . .
C51_2 C50_2 Sm2 65.00(14) . .
C49_2 C50_2 Sm2 97.08(11) . .
C73_2 C50_2 Sm2 78.82(16) . .
C52_2 C51_2 C50_2 119.7 . .
C52_2 C51_2 C28_2 116.5 . .
C50_2 C51_2 C28_2 117.8 . .
C52_2 C51_2 Sm2 66.46(13) . .
C50_2 C51_2 Sm2 85.77(15) . .
C28_2 C51_2 Sm2 93.86(17) . .
C51_2 C52_2 C53_2 120.2 . .
C51_2 C52_2 C75_2 121.9 . .
C53_2 C52_2 C75_2 107.5 . .
C51_2 C52_2 Sm2 82.92(15) . .
C53_2 C52_2 Sm2 77.92(16) . .
C75_2 C52_2 Sm2 76.29(19) . .
C51_2 C52_2 Sm4 90.13(10) . .
C53_2 C52_2 Sm4 87.61(11) . .
C75_2 C52_2 Sm4 59.39(10) . .
C30_2 C53_2 C52_2 125.0 . .
C30_2 C53_2 C54_2 117.8 . .
C52_2 C53_2 C54_2 108.8 . .
C30_2 C53_2 Sm2 92.70(17) . .
C52_2 C53_2 Sm2 66.83(13) . .
C54_2 C53_2 Sm2 80.89(15) . .
C76_2 C54_2 C55_2 126.9 . .
C76_2 C54_2 C53_2 107.7 . .
C55_2 C54_2 C53_2 117.3 . .
C76_2 C54_2 Sm2 73.93(16) . .
C55_2 C54_2 Sm2 99.24(11) . .
C53_2 C54_2 Sm2 66.14(14) . .
C56_2 C55_2 C54_2 110.3 . .
C56_2 C55_2 C32_2 124.0 . .
C54_2 C55_2 C32_2 121.1 . .
C55_2 C56_2 C78_2 123.7 . .
C55_2 C56_2 C57_2 120.7 . .
C78_2 C56_2 C57_2 105.1 . .
C58_2 C57_2 C80_2 123.3 . .
C58_2 C57_2 C56_2 118.3 . .
C80_2 C57_2 C56_2 108.4 . .
C59_2 C58_2 C57_2 113.4 . .
C59_2 C58_2 C33_2 119.7 . .
C57_2 C58_2 C33_2 120.7 . .
C58_2 C59_2 C60_2 123.7 . .
C58_2 C59_2 C36_2 119.2 . .
C60_2 C59_2 C36_2 106.7 . .
C61_2 C60_2 C81_2 123.8 . .
C61_2 C60_2 C59_2 103.5 . .
C81_2 C60_2 C59_2 119.8 . .
C62_2 C61_2 C60_2 117.4 . .
C62_2 C61_2 C37_2 118.6 . .
C60_2 C61_2 C37_2 115.4 . .
C61_2 C62_2 C63_2 117.1 . .
C61_2 C62_2 C83_2 120.4 . .
C63_2 C62_2 C83_2 112.6 . .
C39_2 C63_2 C62_2 121.1 . .
C39_2 C63_2 C64_2 127.9 . .
C62_2 C63_2 C64_2 98.3 . .
C65_2 C64_2 C84_2 122.1 . .
C65_2 C64_2 C63_2 117.1 . .
C84_2 C64_2 C63_2 111.2 . .
C64_2 C65_2 C66_2 114.4 . .
C64_2 C65_2 C41_2 115.1 . .
C66_2 C65_2 C41_2 124.2 . .
C67_2 C66_2 C65_2 130.3 . .
C67_2 C66_2 C43_2 118.0 . .
C65_2 C66_2 C43_2 102.6 . .
C66_2 C67_2 C68_2 123.2 . .
C66_2 C67_2 C85_2 113.7 . .
C68_2 C67_2 C85_2 116.8 . .
C45_2 C68_2 C69_2 110.5 . .
C45_2 C68_2 C67_2 118.0 . .
C69_2 C68_2 C67_2 121.5 . .
C70_2 C69_2 C68_2 103.6 . .
C70_2 C69_2 C87_2 122.6 . .
C68_2 C69_2 C87_2 123.3 . .
C71_2 C70_2 C69_2 119.2 . .
C71_2 C70_2 C46_2 119.7 . .
C69_2 C70_2 C46_2 111.2 . .
C70_2 C71_2 C72_2 117.8 . .
C70_2 C71_2 C89_2 118.4 . .
C72_2 C71_2 C89_2 116.6 . .
C71_2 C72_2 C73_2 122.5 . .
C71_2 C72_2 C48_2 121.1 . .
C73_2 C72_2 C48_2 106.4 . .
C72_2 C73_2 C74_2 121.4 . .
C72_2 C73_2 C50_2 109.6 . .
C74_2 C73_2 C50_2 118.6 . .
C72_2 C73_2 Sm4 87.60(12) . .
C74_2 C73_2 Sm4 60.80(11) . .
C50_2 C73_2 Sm4 91.76(12) . .
C72_2 C73_2 Sm2 99.90(11) . .
C74_2 C73_2 Sm2 68.33(13) . .
C50_2 C73_2 Sm2 71.48(15) . .
C75_2 C74_2 C90_2 118.0 . .
C75_2 C74_2 C73_2 118.0 . .
C90_2 C74_2 C73_2 115.5 . .
C75_2 C74_2 Sm4 80.46(14) . .
C90_2 C74_2 Sm4 72.12(14) . .
C73_2 C74_2 Sm4 88.22(13) . .
C75_2 C74_2 Sm2 65.23(12) . .
C90_2 C74_2 Sm2 94.51(14) . .
C73_2 C74_2 Sm2 81.87(12) . .
C74_2 C75_2 C76_2 122.6 . .
C74_2 C75_2 C52_2 119.8 . .
C76_2 C75_2 C52_2 104.7 . .
C74_2 C75_2 Sm2 85.04(16) . .
C76_2 C75_2 Sm2 80.55(13) . .
C52_2 C75_2 Sm2 67.14(17) . .
C74_2 C75_2 Sm4 68.76(13) . .
C76_2 C75_2 Sm4 77.04(12) . .
C52_2 C75_2 Sm4 90.53(12) . .
C77_2 C76_2 C54_2 120.1 . .
C77_2 C76_2 C75_2 117.9 . .
C54_2 C76_2 C75_2 111.4 . .
C77_2 C76_2 Sm2 95.03(14) . .
C54_2 C76_2 Sm2 75.52(16) . .
C75_2 C76_2 Sm2 65.86(11) . .
C77_2 C76_2 Sm4 74.16(12) . .
C54_2 C76_2 Sm4 93.49(12) . .
C75_2 C76_2 Sm4 70.15(11) . .
C76_2 C77_2 C91_2 120.9 . .
C76_2 C77_2 C78_2 114.8 . .
C91_2 C77_2 C78_2 118.0 . .
C76_2 C77_2 Sm4 76.34(13) . .
C91_2 C77_2 Sm4 69.80(13) . .
C78_2 C77_2 Sm4 100.59(11) . .
C56_2 C78_2 C79_2 109.9 . .
C56_2 C78_2 C77_2 121.7 . .
C79_2 C78_2 C77_2 118.5 . .
C93_2 C79_2 C80_2 120.7 . .
C93_2 C79_2 C78_2 122.6 . .
C80_2 C79_2 C78_2 107.9 . .
C81_2 C80_2 C79_2 120.3 . .
C81_2 C80_2 C57_2 122.1 . .
C79_2 C80_2 C57_2 108.0 . .
C82_2 C81_2 C80_2 120.9 . .
C82_2 C81_2 C60_2 120.0 . .
C80_2 C81_2 C60_2 113.5 . .
C81_2 C82_2 C83_2 117.9 . .
C81_2 C82_2 C94_2 123.0 . .
C83_2 C82_2 C94_2 114.2 . .
C84_2 C83_2 C82_2 123.3 . .
C84_2 C83_2 C62_2 109.6 . .
C82_2 C83_2 C62_2 119.9 . .
C83_2 C84_2 C85_2 121.3 . .
C83_2 C84_2 C64_2 107.7 . .
C85_2 C84_2 C64_2 123.1 . .
C84_2 C85_2 C67_2 115.3 . .
C84_2 C85_2 C86_2 120.6 . .
C67_2 C85_2 C86_2 119.9 . .
C94_2 C86_2 C87_2 121.5 . .
C94_2 C86_2 C85_2 114.0 . .
C87_2 C86_2 C85_2 119.8 . .
C88_2 C87_2 C86_2 122.7 . .
C88_2 C87_2 C69_2 114.8 . .
C86_2 C87_2 C69_2 118.5 . .
C87_2 C88_2 C92_2 120.2 . .
C87_2 C88_2 C89_2 122.0 . .
C92_2 C88_2 C89_2 108.8 . .
C87_2 C88_2 Sm4 101.49(10) . .
C92_2 C88_2 Sm4 71.13(11) . .
C89_2 C88_2 Sm4 66.04(10) . .
C71_2 C89_2 C90_2 122.8 . .
C71_2 C89_2 C88_2 121.0 . .
C90_2 C89_2 C88_2 106.2 . .
C71_2 C89_2 Sm4 90.35(11) . .
C90_2 C89_2 Sm4 61.69(11) . .
C88_2 C89_2 Sm4 85.36(11) . .
C89_2 C90_2 C74_2 121.1 . .
C89_2 C90_2 C91_2 110.0 . .
C74_2 C90_2 C91_2 118.4 . .
C89_2 C90_2 Sm4 87.31(14) . .
C74_2 C90_2 Sm4 73.58(13) . .
C91_2 C90_2 Sm4 76.99(13) . .
C77_2 C91_2 C92_2 121.9 . .
C77_2 C91_2 C90_2 122.0 . .
C92_2 C91_2 C90_2 105.4 . .
C77_2 C91_2 Sm4 79.92(14) . .
C92_2 C91_2 Sm4 88.49(13) . .
C90_2 C91_2 Sm4 69.14(12) . .
C88_2 C92_2 C93_2 122.5 . .
C88_2 C92_2 C91_2 109.6 . .
C93_2 C92_2 C91_2 119.8 . .
C88_2 C92_2 Sm4 81.35(12) . .
C93_2 C92_2 Sm4 97.08(10) . .
C91_2 C92_2 Sm4 61.63(11) . .
C79_2 C93_2 C92_2 117.7 . .
C79_2 C93_2 C94_2 121.4 . .
C92_2 C93_2 C94_2 115.0 . .
C86_2 C94_2 C82_2 126.3 . .
C86_2 C94_2 C93_2 117.9 . .
C82_2 C94_2 C93_2 112.9 . .
N3 Ni1 N1 178.62(6) . .
N3 Ni1 N2 89.93(3) . .
N1 Ni1 N2 90.04(3) . .
N3 Ni1 N2 89.93(3) . 6_565
N1 Ni1 N2 90.04(3) . 6_565
N2 Ni1 N2 177.53(7) . 6_565
C96 N1 C96 104.27(15) . 6_565
C96 N1 Ni1 127.87(8) . .
C96 N1 Ni1 127.87(8) 6_565 .
C101 N2 C98 104.25(11) . .
C101 N2 Ni1 127.85(9) . .
C98 N2 Ni1 127.89(9) . .
C103 N3 C103 103.84(15) . 6_565
C103 N3 Ni1 128.05(7) . .
C103 N3 Ni1 128.05(7) 6_565 .
C95 C95 C96 106.25(7) 6_565 .
C95 C95 C105 128.33(8) 6_565 .
C96 C95 C105 125.38(12) . .
N1 C96 C97 125.18(12) . .
N1 C96 C95 111.62(12) . .
C97 C96 C95 123.19(12) . .
C98 C97 C96 123.83(12) . .
C98 C97 H97 118.1 . .
C96 C97 H97 118.1 . .
C97 C98 N2 125.17(12) . .
C97 C98 C99 123.41(12) . .
N2 C98 C99 111.43(11) . .
C100 C99 C98 106.37(11) . .
C100 C99 C107 128.85(13) . .
C98 C99 C107 124.77(13) . .
C99 C100 C101 106.22(11) . .
C99 C100 C109 129.30(12) . .
C101 C100 C109 124.45(13) . .
C102 C101 N2 125.23(11) . .
C102 C101 C100 123.03(12) . .
N2 C101 C100 111.72(11) . .
C101 C102 C103 123.89(12) . .
C101 C102 H102 118.1 . .
C103 C102 H102 118.1 . .
N3 C103 C102 125.00(12) . .
N3 C103 C104 111.80(11) . .
C102 C103 C104 123.18(12) . .
C104 C104 C103 106.28(7) 6_565 .
C104 C104 C111 128.24(8) 6_565 .
C103 C104 C111 125.27(12) . .
C95 C105 C106 113.34(13) . .
C95 C105 H10A 108.9 . .
C106 C105 H10A 108.9 . .
C95 C105 H10B 108.9 . .
C106 C105 H10B 108.9 . .
H10A C105 H10B 107.7 . .
C105 C106 H10C 109.5 . .
C105 C106 H10D 109.5 . .
H10C C106 H10D 109.5 . .
C105 C106 H10E 109.5 . .
H10C C106 H10E 109.5 . .
H10D C106 H10E 109.5 . .
C99 C107 C108 113.43(13) . .
C99 C107 H10F 108.9 . .
C108 C107 H10F 108.9 . .
C99 C107 H10G 108.9 . .
C108 C107 H10G 108.9 . .
H10F C107 H10G 107.7 . .
C107 C108 H10H 109.5 . .
C107 C108 H10I 109.5 . .
H10H C108 H10I 109.5 . .
C107 C108 H10J 109.5 . .
H10H C108 H10J 109.5 . .
H10I C108 H10J 109.5 . .
C100 C109 C110 112.82(13) . .
C100 C109 H10K 109.0 . .
C110 C109 H10K 109.0 . .
C100 C109 H10L 109.0 . .
C110 C109 H10L 109.0 . .
H10K C109 H10L 107.8 . .
C109 C110 H11A 109.5 . .
C109 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
C109 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
C104 C111 C112 111.69(12) . .
C104 C111 H11D 109.3 . .
C112 C111 H11D 109.3 . .
C104 C111 H11E 109.3 . .
C112 C111 H11E 109.3 . .
H11D C111 H11E 107.9 . .
C111 C112 H11F 109.5 . .
C111 C112 H11G 109.5 . .
H11F C112 H11G 109.5 . .
C111 C112 H11H 109.5 . .
H11F C112 H11H 109.5 . .
H11G C112 H11H 109.5 . .
C118 C113 C114 120.6(3) . .
C118 C113 H113 119.7 . .
C114 C113 H113 119.7 . .
C115 C114 C113 120.0(3) . .
C115 C114 H114 120.0 . .
C113 C114 H114 120.0 . .
C114 C115 C116 119.5(3) . .
C114 C115 H115 120.2 . .
C116 C115 H115 120.2 . .
C117 C116 C115 120.2(3) . .
C117 C116 H116 119.9 . .
C115 C116 H116 119.9 . .
C117 C116 H12A 100.8 . .
C116 C117 C118 120.5(3) . .
C116 C117 H117 119.8 . .
C118 C117 H117 119.8 . .
C113 C118 C117 119.2(3) . .
C113 C118 C119 121.3(3) . .
C117 C118 C119 119.4(3) . .
C121 C120 C125 120.9(13) . .
C121 C120 H120 119.6 . .
C125 C120 H120 119.6 . .
C120 C121 C122 121.3(13) . .
C120 C121 H121 119.4 . .
C122 C121 H121 119.4 . .
C123 C122 C121 123.6(13) . .
C123 C122 H122 118.2 . .
C121 C122 H122 118.2 . .
C122 C123 C124 114.9(13) . .
C122 C123 H123 122.5 . .
C124 C123 H123 122.5 . .
C125 C124 C123 121.7(12) . .
C125 C124 H124 119.2 . .
C123 C124 H124 119.2 . .
C124 C125 C120 117.7(12) . .
C124 C125 C126 121.2(14) . .
C120 C125 C126 121.1(14) . .
C125 C126 H12A 108.4 . .
C125 C126 H12B 110.2 . .
H12A C126 H12B 109.1 . .
C128 C127 C132 121.0(4) . .
C128 C127 H127 119.5 . .
C132 C127 H127 119.5 . .
C127 C128 C129 120.5(4) . .
C127 C128 H128 119.8 . .
C129 C128 H128 119.8 . .
C130 C129 C128 118.5(5) . .
C130 C129 H129 120.7 . .
C128 C129 H129 120.7 . .
C131 C130 C129 121.2(5) . .
C131 C130 H130 119.4 . .
C129 C130 H130 119.4 . .
C130 C131 C132 122.0(7) . .
C130 C131 H131 119.0 . .
C132 C131 H131 119.0 . .
C127 C132 C131 116.9(9) . .
C127 C132 C133 120.4(4) . .
C131 C132 C133 122.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 C75_1 2.536(4) .
Sm1 C74_1 2.566(3) .
Sm1 C52_1 2.684(3) 6_565
Sm1 C52_1 2.684(3) .
Sm1 C73_1 2.790(2) 6_565
Sm1 C73_1 2.790(2) .
Sm1 C53_1 2.911(3) 6_565
Sm1 C53_1 2.911(3) .
Sm1 C51_1 2.918(3) .
Sm1 C51_1 2.918(3) 6_565
Sm1 C50_1 2.961(3) 6_565
Sm2 C52_2 2.335(5) .
Sm2 C75_2 2.461(6) 6_565
Sm2 C75_2 2.461(6) .
Sm2 C53_2 2.483(7) 6_565
Sm2 C53_2 2.483(6) .
Sm2 C51_2 2.527(5) .
Sm2 C51_2 2.527(7) 6_565
Sm2 C74_1 2.641(5) .
Sm2 C76_2 2.661(8) 6_565
Sm2 C76_2 2.661(6) .
Sm2 C54_2 2.681(8) 6_565
Sm3 C40_1 2.046(4) .
Sm3 C41_1 2.326(4) .
Sm3 C19_1 2.367(3) .
Sm3 C19_1 2.367(3) 6_565
Sm3 C19_2 2.373(5) 6_565
Sm3 C19_2 2.373(4) .
Sm3 C40_2 2.466(4) 6_565
Sm3 C40_2 2.466(4) .
Sm3 C18_2 2.517(4) 6_565
Sm3 C18_2 2.517(4) .
Sm3 C39_2 2.694(4) .
Sm3 C39_2 2.694(6) 6_565
Sm4 C53_1 2.346(4) 6_565
Sm4 C53_1 2.346(4) .
Sm4 C90_2 2.430(5) .
Sm4 C90_2 2.430(5) 6_565
Sm4 C74_2 2.449(5) .
Sm4 C74_2 2.450(6) 6_565
Sm4 C91_2 2.534(6) 6_565
Sm4 C91_2 2.534(5) .
Sm4 C52_1 2.546(4) 6_565
Sm4 C52_1 2.546(4) .
C1_1 C9_1 1.421(5) .
C1_1 C5_1 1.423(6) .
C1_1 C2_1 1.449(7) .
C2_1 C12_1 1.412(6) .
C2_1 C3_1 1.448(4) .
C3_1 C15_1 1.357(5) .
C3_1 C4_1 1.415(5) .
C4_1 C18_1 1.425(4) .
C4_1 C5_1 1.429(5) .
C5_1 C6_1 1.356(6) .
C6_1 C20_1 1.424(6) .
C6_1 C7_1 1.468(5) .
C7_1 C22_1 1.387(7) .
C7_1 C8_1 1.438(6) .
C8_1 C9_1 1.403(7) .
C8_1 C25_1 1.470(5) .
C9_1 C10_1 1.410(6) .
C10_1 C27_1 1.421(4) .
C10_1 C11_1 1.460(7) .
C11_1 C12_1 1.400(5) .
C11_1 C29_1 1.415(5) .
C12_1 C13_1 1.415(7) .
C13_1 C14_1 1.426(5) .
C13_1 C31_1 1.485(5) .
C14_1 C14_1 1.394(9) 6_565
C14_1 C15_1 1.461(4) .
C15_1 C16_1 1.432(4) .
C16_1 C17_1 1.418(5) .
C16_1 C15_1 1.432(4) 6_565
C17_1 C18_1 1.439(3) .
C17_1 C18_1 1.439(3) 6_565
C18_1 C19_1 1.459(4) .
C19_1 C20_1 1.422(5) .
C19_1 C40_1 1.455(4) .
C20_1 C21_1 1.477(6) .
C21_1 C42_1 1.318(7) .
C21_1 C22_1 1.446(6) .
C22_1 C23_1 1.414(6) .
C23_1 C24_1 1.457(6) .
C23_1 C44_1 1.503(8) .
C24_1 C25_1 1.421(7) .
C24_1 C47_1 1.477(5) .
C25_1 C26_1 1.483(6) .
C26_1 C27_1 1.399(6) .
C26_1 C49_1 1.429(4) .
C27_1 C28_1 1.441(6) .
C28_1 C51_1 1.429(5) .
C28_1 C29_1 1.432(6) .
C29_1 C30_1 1.401(7) .
C30_1 C53_1 1.416(5) .
C30_1 C31_1 1.468(5) .
C31_1 C31_1 1.392(9) 6_565
C40_1 C41_1 1.401(6) .
C40_1 C19_1 1.455(4) 6_565
C41_1 C42_1 1.451(6) .
C41_1 C42_1 1.451(6) 6_565
C42_1 C43_1 1.416(6) .
C43_1 C44_1 1.392(6) .
C43_1 C43_1 1.463(11) 6_565
C44_1 C45_1 1.376(6) .
C45_1 C45_1 1.381(10) 6_565
C45_1 C46_1 1.460(6) .
C46_1 C47_1 1.404(6) .
C46_1 C70_1 1.439(5) .
C47_1 C48_1 1.409(5) .
C48_1 C49_1 1.413(5) .
C48_1 C72_1 1.444(4) .
C49_1 C50_1 1.403(5) .
C50_1 C51_1 1.438(5) .
C50_1 C73_1 1.453(4) .
C51_1 C52_1 1.404(6) .
C52_1 C53_1 1.428(5) .
C52_1 C75_1 1.451(4) .
C53_1 C53_1 1.451(10) 6_565
C70_1 C71_1 1.391(6) .
C70_1 C46_1 1.439(5) 6_565
C71_1 C72_1 1.429(4) 6_565
C71_1 C72_1 1.429(4) .
C72_1 C73_1 1.426(4) .
C73_1 C74_1 1.452(4) .
C74_1 C73_1 1.452(3) 6_565
C74_1 C75_1 1.453(6) .
C75_1 C52_1 1.451(4) 6_565
C1_2 C5_2 1.4073 .
C1_2 C9_2 1.4446 .
C1_2 C2_2 1.5071 .
C2_2 C12_2 1.3664 .
C2_2 C3_2 1.4531 .
C3_2 C15_2 1.3432 .
C3_2 C4_2 1.3702 .
C4_2 C18_2 1.4439 .
C4_2 C5_2 1.4822 .
C5_2 C6_2 1.3718 .
C6_2 C20_2 1.4972 .
C6_2 C7_2 1.5130 .
C7_2 C22_2 1.3630 .
C7_2 C8_2 1.4385 .
C8_2 C9_2 1.3959 .
C8_2 C25_2 1.4504 .
C9_2 C10_2 1.4123 .
C10_2 C27_2 1.4290 .
C10_2 C11_2 1.4352 .
C11_2 C12_2 1.4072 .
C11_2 C29_2 1.5001 .
C12_2 C13_2 1.4457 .
C13_2 C14_2 1.3353 .
C13_2 C31_2 1.5076 .
C14_2 C34_2 1.4388 .
C14_2 C15_2 1.5035 .
C15_2 C16_2 1.3160 .
C16_2 C35_2 1.3242 .
C16_2 C17_2 1.3605 .
C17_2 C38_2 1.4361 .
C17_2 C18_2 1.4394 .
C18_2 C19_2 1.4061 .
C19_2 C20_2 1.3793 .
C19_2 C40_2 1.4711 .
C20_2 C21_2 1.5811 .
C21_2 C42_2 1.2183 .
C21_2 C22_2 1.5101 .
C22_2 C23_2 1.3707 .
C23_2 C44_2 1.4904 .
C23_2 C24_2 1.5281 .
C24_2 C25_2 1.3763 .
C24_2 C47_2 1.4005 .
C25_2 C26_2 1.5637 .
C26_2 C27_2 1.3609 .
C26_2 C49_2 1.4233 .
C27_2 C28_2 1.4409 .
C28_2 C29_2 1.4429 .
C28_2 C51_2 1.4492 .
C29_2 C30_2 1.3468 .
C30_2 C53_2 1.4381 .
C30_2 C31_2 1.4552 .
C31_2 C32_2 1.2891 .
C32_2 C55_2 1.4626 .
C32_2 C33_2 1.4986 .
C33_2 C34_2 1.3433 .
C33_2 C58_2 1.4430 .
C34_2 C35_2 1.4985 .
C35_2 C36_2 1.3415 .
C36_2 C37_2 1.4103 .
C36_2 C59_2 1.4792 .
C37_2 C61_2 1.4203 .
C37_2 C38_2 1.4768 .
C38_2 C39_2 1.4058 .
C39_2 C63_2 1.3829 .
C39_2 C40_2 1.4741 .
C40_2 C41_2 1.3654 .
C41_2 C42_2 1.5427 .
C41_2 C65_2 1.5494 .
C42_2 C43_2 1.4491 .
C43_2 C44_2 1.3613 .
C43_2 C66_2 1.4632 .
C44_2 C45_2 1.4393 .
C45_2 C68_2 1.3737 .
C45_2 C46_2 1.4168 .
C46_2 C70_2 1.4300 .
C46_2 C47_2 1.4530 .
C47_2 C48_2 1.3476 .
C48_2 C49_2 1.4038 .
C48_2 C72_2 1.4540 .
C49_2 C50_2 1.4414 .
C50_2 C51_2 1.3614 .
C50_2 C73_2 1.4531 .
C51_2 C52_2 1.2971 .
C52_2 C53_2 1.4657 .
C52_2 C75_2 1.5097 .
C53_2 C54_2 1.4777 .
C54_2 C76_2 1.4078 .
C54_2 C55_2 1.4312 .
C55_2 C56_2 1.3636 .
C56_2 C78_2 1.4272 .
C56_2 C57_2 1.4856 .
C57_2 C58_2 1.4132 .
C57_2 C80_2 1.4331 .
C58_2 C59_2 1.3735 .
C59_2 C60_2 1.4743 .
C60_2 C61_2 1.4137 .
C60_2 C81_2 1.4475 .
C61_2 C62_2 1.3721 .
C62_2 C63_2 1.5068 .
C62_2 C83_2 1.5159 .
C63_2 C64_2 1.5804 .
C64_2 C65_2 1.2206 .
C64_2 C84_2 1.5195 .
C65_2 C66_2 1.4461 .
C66_2 C67_2 1.3687 .
C67_2 C68_2 1.4320 .
C67_2 C85_2 1.4938 .
C68_2 C69_2 1.4231 .
C69_2 C70_2 1.4208 .
C69_2 C87_2 1.4567 .
C70_2 C71_2 1.3716 .
C71_2 C72_2 1.4015 .
C71_2 C89_2 1.4069 .
C72_2 C73_2 1.4218 .
C73_2 C74_2 1.4441 .
C74_2 C75_2 1.3445 .
C74_2 C90_2 1.4389 .
C75_2 C76_2 1.4925 .
C76_2 C77_2 1.3604 .
C77_2 C91_2 1.3613 .
C77_2 C78_2 1.4422 .
C78_2 C79_2 1.4336 .
C79_2 C93_2 1.3613 .
C79_2 C80_2 1.4266 .
C80_2 C81_2 1.4105 .
C81_2 C82_2 1.3964 .
C82_2 C83_2 1.4433 .
C82_2 C94_2 1.4469 .
C83_2 C84_2 1.3651 .
C84_2 C85_2 1.3668 .
C85_2 C86_2 1.5337 .
C86_2 C94_2 1.3777 .
C86_2 C87_2 1.3935 .
C87_2 C88_2 1.3477 .
C88_2 C92_2 1.4060 .
C88_2 C89_2 1.4444 .
C89_2 C90_2 1.4220 .
C90_2 C91_2 1.4495 .
C91_2 C92_2 1.4344 .
C92_2 C93_2 1.4166 .
C93_2 C94_2 1.5640 .
Ni1 N3 1.9587(16) .
Ni1 N1 1.9596(16) .
Ni1 N2 1.9609(11) .
Ni1 N2 1.9610(11) 6_565
N1 C96 1.3788(16) .
N1 C96 1.3788(16) 6_565
N2 C101 1.3777(16) .
N2 C98 1.3785(17) .
N3 C103 1.3778(15) .
N3 C103 1.3778(15) 6_565
C95 C95 1.368(3) 6_565
C95 C96 1.4465(19) .
C95 C105 1.499(2) .
C96 C97 1.3796(18) .
C97 C98 1.3774(19) .
C97 H97 0.9500 .
C98 C99 1.4497(18) .
C99 C100 1.363(2) .
C99 C107 1.499(2) .
C100 C101 1.4461(18) .
C100 C109 1.501(2) .
C101 C102 1.3756(18) .
C102 C103 1.3785(18) .
C102 H102 0.9500 .
C103 C104 1.4435(18) .
C104 C104 1.360(3) 6_565
C104 C111 1.4987(19) .
C105 C106 1.527(2) .
C105 H10A 0.9900 .
C105 H10B 0.9900 .
C106 H10C 0.9800 .
C106 H10D 0.9800 .
C106 H10E 0.9800 .
C107 C108 1.525(3) .
C107 H10F 0.9900 .
C107 H10G 0.9900 .
C108 H10H 0.9800 .
C108 H10I 0.9800 .
C108 H10J 0.9800 .
C109 C110 1.538(3) .
C109 H10K 0.9900 .
C109 H10L 0.9900 .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
C111 C112 1.532(2) .
C111 H11D 0.9900 .
C111 H11E 0.9900 .
C112 H11F 0.9800 .
C112 H11G 0.9800 .
C112 H11H 0.9800 .
C113 C118 1.388(4) .
C113 C114 1.392(4) .
C113 H113 0.9500 .
C114 C115 1.390(4) .
C114 H114 0.9500 .
C115 C116 1.394(5) .
C115 H115 0.9500 .
C116 C117 1.384(5) .
C116 H116 0.9500 .
C117 C118 1.392(4) .
C117 H117 0.9500 .
C118 C119 1.599(5) .
C119 H11I 0.9800 .
C119 H11J 0.9800 .
C119 H11K 0.9800 .
C120 C121 1.34(2) .
C120 C125 1.412(17) .
C120 H120 0.9500 .
C121 C122 1.409(18) .
C121 H121 0.9500 .
C122 C123 1.31(2) .
C122 H122 0.9500 .
C123 C124 1.51(2) .
C123 H123 0.9500 .
C124 C125 1.379(19) .
C124 H124 0.9500 .
C125 C126 1.48(2) .
C126 H12A 0.9747 .
C126 H12B 0.9794 .
C127 C128 1.384(5) .
C127 C132 1.392(5) .
C127 H127 0.9500 .
C128 C129 1.413(7) .
C128 H128 0.9500 .
C129 C130 1.365(7) .
C129 H129 0.9500 .
C130 C131 1.36(3) .
C130 H130 0.9500 .
C131 C132 1.413(18) .
C131 H131 0.9500 .
C132 C133 1.560(7) .
C133 H13A 0.9800 .
C133 H13B 0.9800 .
C133 H133 0.9800 .
