#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:30:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178952 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/81/4118177.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_4118177
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         'C92 Sm,C36 H44 N4 Ni,2(C7 H8)'
_chemical_formula_sum            'C142 H60 N4 Ni Sm'
_chemical_formula_weight         2031.00
_chemical_name_common            Sm@(C1-42-C92).NiOEP.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                 95.307(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5517(7)
_cell_length_b                   15.3002(4)
_cell_length_c                   20.8629(6)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.4
_cell_volume                     8121.3(4)
_computing_cell_refinement       'Apex2 (Bruker, 2009)'
_computing_data_collection       'Apex2 (Bruker, 2009)'
_computing_data_reduction        'Apex2 (Bruker, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       ω
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64880
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       needle
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.949
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         12776
_refine_ls_number_restraints     1196
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0915P)²+14.9643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                9384
_reflns_number_total             12776
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja302859r_si_004.cif
_cod_data_source_block           mn2001
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4118177
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 0.64881(3) 0.37545(5) 0.19047(4) 0.04409(17) Uani 0.25 1 d P . .
Sm2 Sm 0.63306(9) 0.39773(19) 0.16012(14) 0.0894(8) Uani 0.13 1 d P . .
Sm3 Sm 0.73423(15) 0.5229(2) 0.28267(17) 0.0635(9) Uiso 0.05 1 d P . .
Sm4 Sm 0.7204(2) 0.5808(4) 0.2701(3) 0.0778(14) Uiso 0.04 1 d P . .
Sm5 Sm 0.6596(4) 0.3703(5) 0.1510(4) 0.0698(18) Uiso 0.03 1 d P . .
C1 C 0.8479(3) 0.5387(7) 0.3278(4) 0.076(3) Uani 0.50 1 d PDU . -1
C2 C 0.8632(4) 0.5237(10) 0.2702(5) 0.106(6) Uani 0.50 1 d PDU . -1
C3 C 0.8660(4) 0.4344(9) 0.2443(7) 0.091(4) Uani 0.50 1 d PDU . -1
C4 C 0.8467(3) 0.3742(9) 0.2778(5) 0.098(3) Uani 0.50 1 d PDU . -1
C5 C 0.8273(4) 0.3886(10) 0.3424(6) 0.067(3) Uani 0.50 1 d PDU . -1
C6 C 0.8265(3) 0.4657(7) 0.3641(4) 0.084(3) Uani 0.50 1 d PDU . -1
C7 C 0.7819(3) 0.4956(17) 0.3963(3) 0.081(2) Uani 0.50 1 d PDU . -1
C8 C 0.7799(4) 0.5911(8) 0.3851(3) 0.090(3) Uani 0.50 1 d PDU . -1
C9 C 0.8146(7) 0.6142(15) 0.3384(10) 0.125(6) Uani 0.50 1 d PDU . -1
C10 C 0.8048(4) 0.6769(8) 0.2926(5) 0.078(3) Uani 0.50 1 d PDU . -1
C11 C 0.8237(3) 0.6555(7) 0.2275(5) 0.071(2) Uani 0.50 1 d PDU . -1
C12 C 0.8503(4) 0.5809(11) 0.2207(7) 0.100(4) Uani 0.50 1 d PDU . -1
C13 C 0.8476(7) 0.5313(9) 0.1595(7) 0.082(4) Uani 0.50 1 d PDU . -1
C14 C 0.8507(7) 0.4412(11) 0.1743(7) 0.088(5) Uani 0.50 1 d PDU . -1
C15 C 0.8239(3) 0.3759(6) 0.1430(4) 0.0648(18) Uani 0.50 1 d PDU . -1
C16 C 0.8021(9) 0.3049(16) 0.1815(11) 0.129(7) Uani 0.50 1 d PDU . -1
C17 C 0.8154(5) 0.3032(8) 0.2467(6) 0.093(4) Uani 0.50 1 d PDU . -1
C18 C 0.7755(7) 0.2822(14) 0.2898(10) 0.083(5) Uani 0.50 1 d PDU . -1
C19 C 0.7828(3) 0.3334(7) 0.3452(5) 0.075(2) Uani 0.50 1 d PDU . -1
C20 C 0.7384(7) 0.3586(13) 0.3760(12) 0.065(4) Uani 0.50 1 d PDU . -1
C21 C 0.7361(3) 0.4504(7) 0.3981(3) 0.079(2) Uani 0.50 1 d PDU . -1
C22 C 0.6861(3) 0.4925(19) 0.3918(2) 0.065(3) Uani 0.50 1 d PDU . -1
C23 C 0.6832(4) 0.5844(5) 0.3873(3) 0.066(2) Uani 0.50 1 d PDU . -1
C24 C 0.7322(8) 0.6318(16) 0.3816(12) 0.084(6) Uani 0.50 1 d PDU . -1
C25 C 0.7241(5) 0.7068(7) 0.3415(5) 0.091(3) Uani 0.50 1 d PDU . -1
C26 C 0.7594(8) 0.7300(12) 0.2949(9) 0.081(4) Uani 0.50 1 d PDU . -1
C27 C 0.7370(6) 0.7682(8) 0.2396(9) 0.091(4) Uani 0.50 1 d PDU . -1
C28 C 0.7546(6) 0.7530(10) 0.1800(8) 0.081(4) Uani 0.50 1 d PDU . -1
C29 C 0.7952(6) 0.6931(9) 0.1729(5) 0.069(3) Uani 0.50 1 d PDU . -1
C30 C 0.7889(4) 0.6468(6) 0.1112(4) 0.071(2) Uani 0.50 1 d PDU . -1
C31 C 0.8159(3) 0.5604(6) 0.1073(4) 0.067(2) Uani 0.50 1 d PDU . -1
C32 C 0.7956(2) 0.4914(13) 0.0609(3) 0.073(3) Uani 0.50 1 d PDU . -1
C33 C 0.7984(4) 0.3971(8) 0.0808(5) 0.079(2) Uani 0.50 1 d PDU . -1
C34 C 0.7623(6) 0.3358(11) 0.0521(7) 0.092(4) Uani 0.50 1 d PDU . -1
C35 C 0.7434(5) 0.2705(6) 0.0929(5) 0.078(2) Uani 0.50 1 d PDU . -1
C36 C 0.7595(8) 0.2584(11) 0.1566(8) 0.089(4) Uani 0.50 1 d PDU . -1
C37 C 0.7190(7) 0.2229(6) 0.1970(8) 0.094(3) Uani 0.50 1 d PDU . -1
C38 C 0.7307(6) 0.2415(9) 0.2700(8) 0.084(4) Uani 0.50 1 d PDU . -1
C39 C 0.6891(4) 0.2579(6) 0.3035(5) 0.066(2) Uani 0.50 1 d PDU . -1
C40 C 0.6902(3) 0.3212(6) 0.3524(4) 0.064(2) Uani 0.50 1 d PDU . -1
C41 C 0.6409(5) 0.3677(12) 0.3455(9) 0.102(5) Uani 0.50 1 d PDU . -1
C42 C 0.6364(3) 0.4531(6) 0.3588(3) 0.0639(18) Uani 0.50 1 d PDU . -1
C43 C 0.59579(19) 0.503(2) 0.3217(2) 0.0513(15) Uani 1 2 d SDU . -1
C44 C 0.6032(4) 0.5965(6) 0.3249(4) 0.084(3) Uani 0.50 1 d PDU . -1
C45 C 0.6439(6) 0.6400(8) 0.3530(7) 0.075(4) Uani 0.50 1 d PDU . -1
C46 C 0.6710(6) 0.7164(7) 0.3278(7) 0.095(4) Uani 0.50 1 d PDU . -1
C47 C 0.6483(9) 0.7589(12) 0.2683(11) 0.123(6) Uani 0.50 1 d PDU . -1
C48 C 0.6824(5) 0.7868(6) 0.2326(6) 0.088(3) Uani 0.50 1 d PDU . -1
C49 C 0.6647(5) 0.7934(11) 0.1640(9) 0.086(5) Uani 0.50 1 d PDU . -1
C50 C 0.7091(5) 0.7699(5) 0.1322(5) 0.088(3) Uani 0.50 1 d PDU . -1
C51 C 0.7071(6) 0.7276(9) 0.0749(8) 0.080(4) Uani 0.50 1 d PDU . -1
C52 C 0.7465(4) 0.6616(8) 0.0602(5) 0.065(3) Uani 0.50 1 d PDU . -1
C53 C 0.7315(6) 0.6021(10) 0.0125(7) 0.077(4) Uani 0.50 1 d PDU . -1
C54 C 0.7574(3) 0.5154(15) 0.0146(3) 0.089(5) Uani 0.50 1 d PDU . -1
C55 C 0.7186(4) 0.4543(7) -0.0131(3) 0.075(2) Uani 0.50 1 d PDU . -1
C56 C 0.7191(8) 0.3684(10) 0.0077(9) 0.089(5) Uani 0.50 1 d PDU . -1
C57 C 0.6735(5) 0.3243(9) 0.0178(5) 0.087(3) Uani 0.50 1 d PDU . -1
C58 C 0.6879(7) 0.2569(10) 0.0679(8) 0.088(4) Uani 0.50 1 d PDU . -1
C59 C 0.6530(5) 0.2294(6) 0.1096(5) 0.084(3) Uani 0.50 1 d PDU . -1
C60 C 0.6706(9) 0.2127(14) 0.1777(10) 0.109(6) Uani 0.50 1 d PDU . -1
C61 C 0.6254(5) 0.2307(6) 0.2107(5) 0.091(3) Uani 0.50 1 d PDU . -1
C62 C 0.6358(6) 0.2539(12) 0.2754(7) 0.086(4) Uani 0.50 1 d PDU . -1
C63 C 0.6069(3) 0.3279(6) 0.2975(4) 0.0561(18) Uani 0.50 1 d PDU . -1
C64 C 0.5672(4) 0.3740(8) 0.2556(5) 0.064(3) Uani 0.50 1 d PDU . -1
C65 C 0.5625(2) 0.4635(5) 0.2716(3) 0.0592(17) Uani 0.50 1 d PDU . -1
C66 C 0.5360(2) 0.5250(7) 0.2218(4) 0.082(4) Uani 0.50 1 d PDU . -1
C67 C 0.5433(3) 0.6113(7) 0.2272(6) 0.080(3) Uani 0.50 1 d PDU . -1
C68 C 0.5780(7) 0.6535(9) 0.2781(7) 0.089(4) Uani 0.50 1 d PDU . -1
C69 C 0.5969(5) 0.7306(6) 0.2500(6) 0.092(3) Uani 0.50 1 d PDU . -1
C70 C 0.5804(6) 0.7351(14) 0.1857(9) 0.086(4) Uani 0.50 1 d PDU . -1
C71 C 0.6121(5) 0.7693(7) 0.1389(7) 0.090(3) Uani 0.50 1 d PDU . -1
C72 C 0.6078(6) 0.7334(10) 0.0783(8) 0.103(5) Uani 0.50 1 d PDU . -1
C73 C 0.6534(4) 0.7171(8) 0.0430(6) 0.082(3) Uani 0.50 1 d PDU . -1
C74 C 0.6410(7) 0.6472(11) 0.0025(6) 0.097(5) Uani 0.50 1 d PDU . -1
C75 C 0.6788(4) 0.5906(8) -0.0154(3) 0.082(3) Uani 0.50 1 d PDU . -1
C76 C 0.6683(3) 0.4965(19) -0.0256(3) 0.093(3) Uani 0.50 1 d PDU . -1
C77 C 0.6221(4) 0.4558(8) -0.0106(3) 0.096(3) Uani 0.50 1 d PDU . -1
C78 C 0.6231(7) 0.3665(13) 0.0143(6) 0.111(5) Uani 0.50 1 d PDU . -1
C79 C 0.5843(6) 0.3370(13) 0.0603(7) 0.103(5) Uani 0.50 1 d PDU . -1
C80 C 0.5998(6) 0.2699(10) 0.1045(6) 0.092(4) Uani 0.50 1 d PDU . -1
C81 C 0.5830(9) 0.2682(15) 0.1675(9) 0.106(6) Uani 0.50 1 d PDU . -1
C82 C 0.5543(5) 0.3404(11) 0.1898(6) 0.086(4) Uani 0.50 1 d PDU . -1
C83 C 0.5331(4) 0.3992(10) 0.1441(5) 0.091(3) Uani 0.50 1 d PDU . -1
C84 C 0.5212(2) 0.4909(17) 0.1595(4) 0.095(4) Uani 0.50 1 d PDU . -1
C85 C 0.5261(3) 0.5392(8) 0.1018(6) 0.101(4) Uani 0.50 1 d PDU . -1
C86 C 0.5383(4) 0.6319(10) 0.1073(8) 0.103(4) Uani 0.50 1 d PDU . -1
C87 C 0.5423(5) 0.6666(11) 0.1689(8) 0.091(4) Uani 0.50 1 d PDU . -1
C88 C 0.5677(5) 0.6681(14) 0.0618(10) 0.113(5) Uani 0.50 1 d PDU . -1
C89 C 0.5889(4) 0.6064(11) 0.0118(5) 0.107(4) Uani 0.50 1 d PDU . -1
C90 C 0.5802(4) 0.5197(16) 0.0082(4) 0.113(6) Uani 0.50 1 d PDU . -1
C91 C 0.5457(3) 0.4854(15) 0.0511(4) 0.106(5) Uani 0.50 1 d PDU . -1
C92 C 0.5477(4) 0.4020(11) 0.0763(6) 0.101(4) Uani 0.50 1 d PDU . -1
Ni1 Ni 0.518876(13) 0.5000 0.420903(16) 0.02172(10) Uani 1 2 d S . .
N1 N 0.46208(9) 0.5000 0.35071(11) 0.0256(5) Uani 1 2 d S . .
N2 N 0.51979(6) 0.62809(12) 0.41976(8) 0.0249(3) Uani 1 1 d . . .
N3 N 0.57694(9) 0.5000 0.48915(11) 0.0235(4) Uani 1 2 d S . .
C95 C 0.39916(8) 0.54437(16) 0.26937(10) 0.0321(5) Uani 1 1 d . . .
C96 C 0.43819(8) 0.57128(15) 0.32033(9) 0.0282(4) Uani 1 1 d . . .
C97 C 0.44983(8) 0.65699(16) 0.33453(10) 0.0299(4) Uani 1 1 d . . .
H97 H 0.4299 0.7008 0.3110 0.036 Uiso 1 1 calc R . .
C98 C 0.48855(8) 0.68364(15) 0.38072(9) 0.0271(4) Uani 1 1 d . . .
C99 C 0.50181(8) 0.77396(16) 0.39382(11) 0.0322(4) Uani 1 1 d . . .
C100 C 0.54156(8) 0.77369(15) 0.44207(11) 0.0312(4) Uani 1 1 d . . .
C101 C 0.55220(8) 0.68328(14) 0.45766(9) 0.0262(4) Uani 1 1 d . . .
C102 C 0.59088(7) 0.65677(14) 0.50407(9) 0.0259(4) Uani 1 1 d . . .
H102 H 0.6105 0.7006 0.5280 0.031 Uiso 1 1 calc R . .
C103 C 0.60271(7) 0.57110(14) 0.51773(9) 0.0245(4) Uani 1 1 d . . .
C104 C 0.64528(7) 0.54440(14) 0.56420(9) 0.0254(4) Uani 1 1 d . . .
C105 C 0.36728(9) 0.60546(19) 0.22496(11) 0.0385(5) Uani 1 1 d . . .
H10A H 0.3546 0.6544 0.2505 0.046 Uiso 1 1 calc R . .
H10B H 0.3361 0.5739 0.2049 0.046 Uiso 1 1 calc R . .
C106 C 0.39831(11) 0.6428(2) 0.17171(12) 0.0460(6) Uani 1 1 d . . .
H10C H 0.3753 0.6804 0.1435 0.069 Uiso 1 1 calc R . .
H10D H 0.4114 0.5947 0.1465 0.069 Uiso 1 1 calc R . .
H10E H 0.4281 0.6770 0.1911 0.069 Uiso 1 1 calc R . .
C107 C 0.47655(10) 0.85116(18) 0.35815(13) 0.0406(5) Uani 1 1 d . . .
H10F H 0.4828 0.9043 0.3848 0.049 Uiso 1 1 calc R . .
H10G H 0.4381 0.8416 0.3515 0.049 Uiso 1 1 calc R . .
C108 C 0.49780(13) 0.8658(2) 0.29301(16) 0.0594(8) Uani 1 1 d . . .
H10H H 0.4788 0.9142 0.2706 0.089 Uiso 1 1 calc R . .
H10I H 0.4930 0.8126 0.2670 0.089 Uiso 1 1 calc R . .
H10J H 0.5353 0.8801 0.2995 0.089 Uiso 1 1 calc R . .
C109 C 0.57085(9) 0.84994(17) 0.47395(13) 0.0386(5) Uani 1 1 d . . .
H10K H 0.5745 0.8407 0.5211 0.046 Uiso 1 1 calc R . .
H10L H 0.5500 0.9038 0.4650 0.046 Uiso 1 1 calc R . .
C110 C 0.62556(12) 0.8628(2) 0.45091(16) 0.0521(7) Uani 1 1 d . . .
H11A H 0.6421 0.9146 0.4716 0.078 Uiso 1 1 calc R . .
H11B H 0.6223 0.8706 0.4041 0.078 Uiso 1 1 calc R . .
H11C H 0.6473 0.8113 0.4623 0.078 Uiso 1 1 calc R . .
C111 C 0.68354(8) 0.60554(16) 0.59981(10) 0.0308(4) Uani 1 1 d . . .
H11D H 0.6998 0.5761 0.6390 0.037 Uiso 1 1 calc R . .
H11E H 0.6645 0.6577 0.6135 0.037 Uiso 1 1 calc R . .
C112 C 0.72672(9) 0.63444(19) 0.55812(12) 0.0410(6) Uani 1 1 d . . .
H11F H 0.7522 0.6713 0.5837 0.062 Uiso 1 1 calc R . .
H11G H 0.7110 0.6677 0.5211 0.062 Uiso 1 1 calc R . .
H11H H 0.7446 0.5828 0.5429 0.062 Uiso 1 1 calc R . .
C113 C 0.87238(19) 0.5000 0.7861(3) 0.0359(9) Uani 0.37 1 d PDU A 1
H113 H 0.9044 0.5000 0.7662 0.043 Uiso 0.37 1 calc PR A 1
C114 C 0.8742(2) 0.5000 0.8533(2) 0.0452(12) Uani 0.37 1 d PDU A 1
H114 H 0.9069 0.5000 0.8789 0.054 Uiso 0.37 1 calc PR A 1
C115 C 0.8276(2) 0.5000 0.8817(2) 0.0425(11) Uani 0.37 1 d PDU A 1
H115 H 0.8283 0.5000 0.9273 0.051 Uiso 0.37 1 calc PR A 1
C116 C 0.7799(2) 0.5000 0.8449(3) 0.0405(11) Uani 0.37 1 d PDU A 1
H116 H 0.7481 0.5000 0.8651 0.049 Uiso 0.37 1 calc PR A 1
C117 C 0.77858(19) 0.5000 0.7786(2) 0.0373(10) Uani 0.37 1 d PDU A 1
H117 H 0.7456 0.5000 0.7535 0.045 Uiso 0.37 1 calc PR A 1
C118 C 0.8249(2) 0.5000 0.7477(2) 0.0371(9) Uani 0.37 1 d PDU A 1
C119 C 0.8228(2) 0.5000 0.6748(2) 0.0365(10) Uani 0.37 1 d PDU A 1
H11I H 0.7865 0.5000 0.6581 0.055 Uiso 0.37 1 d PR A 1
H11J H 0.8396 0.4488 0.6599 0.055 Uiso 0.74 1 d PR A 1
C120 C 0.7845(8) 0.5000 0.7458(8) 0.063(5) Uiso 0.13 1 d PDU B 2
H120 H 0.7472 0.5000 0.7397 0.075 Uiso 0.13 1 calc PR B 2
C121 C 0.8122(7) 0.5000 0.6953(9) 0.054(5) Uiso 0.13 1 d PDU B 2
H121 H 0.7946 0.5000 0.6532 0.065 Uiso 0.13 1 calc PR B 2
C122 C 0.8673(6) 0.5000 0.7031(7) 0.049(3) Uiso 0.13 1 d PDU B 2
H122 H 0.8866 0.5000 0.6663 0.059 Uiso 0.13 1 calc PR B 2
C123 C 0.8936(7) 0.5000 0.7640(8) 0.058(4) Uiso 0.13 1 d PDU B 2
H123 H 0.9309 0.5000 0.7702 0.069 Uiso 0.13 1 calc PR B 2
C124 C 0.8632(6) 0.5000 0.8160(9) 0.042(3) Uiso 0.13 1 d PDU B 2
H124 H 0.8803 0.5000 0.8584 0.050 Uiso 0.13 1 calc PR B 2
C125 C 0.8099(6) 0.5000 0.8079(7) 0.050(3) Uiso 0.13 1 d PDU B 2
C126 C 0.7746(18) 0.5000 0.860(2) 0.135(17) Uiso 0.13 1 d PDU B 2
H12A H 0.7374 0.5000 0.8483 0.203 Uiso 0.13 1 d PR B 2
H12B H 0.7844 0.5512 0.8847 0.203 Uiso 0.26 1 d PR B 2
C127 C 0.5196(2) 0.0017(11) -0.1229(2) 0.0622(18) Uani 0.50 1 d PD C -2
H127 H 0.5012 -0.0227 -0.1603 0.075 Uiso 0.50 1 calc PR C -2
C128 C 0.5215(3) 0.0922(6) -0.1162(3) 0.074(2) Uani 0.50 1 d PD C -2
H128 H 0.5043 0.1287 -0.1484 0.088 Uiso 0.50 1 calc PR C -2
C129 C 0.5486(5) 0.1286(7) -0.0626(4) 0.068(3) Uani 0.50 1 d PD C -2
H129 H 0.5513 0.1903 -0.0582 0.081 Uiso 0.50 1 calc PR C -2
C130 C 0.5720(3) 0.0737(5) -0.0150(3) 0.0582(17) Uani 0.50 1 d PD C -2
H130 H 0.5896 0.0982 0.0230 0.070 Uiso 0.50 1 calc PR C -2
C131 C 0.5699(2) -0.0164(4) -0.0224(3) 0.045(2) Uani 0.50 1 d PD C -2
H131 H 0.5866 -0.0528 0.0102 0.054 Uiso 0.50 1 calc PR C -2
C132 C 0.5437(2) -0.0541(4) -0.0767(3) 0.0481(13) Uani 0.50 1 d PD C -2
C133 C 0.5415(4) -0.1541(6) -0.0832(5) 0.064(2) Uani 0.50 1 d PD C -2
H13A H 0.5361 -0.1699 -0.1289 0.095 Uiso 0.50 1 calc PR C -2
H13B H 0.5124 -0.1768 -0.0607 0.095 Uiso 0.50 1 calc PR C -2
H13C H 0.5747 -0.1793 -0.0643 0.095 Uiso 0.50 1 calc PR C -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'
Sm Sm -0.1638 3.4418 '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'
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
C61 Sm1 C81 36.1(6) . .
C61 Sm1 C70 32.2(6) . 6_565
C81 Sm1 C70 9.3(7) . 6_565
C61 Sm1 C82 62.0(5) . .
C81 Sm1 C82 34.2(5) . .
C70 Sm1 C82 31.7(6) 6_565 .
C61 Sm1 C69 30.7(3) . 6_565
C81 Sm1 C69 41.4(5) . 6_565
C70 Sm1 C69 32.2(5) 6_565 6_565
C82 Sm1 C69 45.4(5) . 6_565
C61 Sm1 C60 33.3(5) . .
C81 Sm1 C60 57.5(7) . .
C70 Sm1 C60 58.8(7) 6_565 .
C82 Sm1 C60 90.5(6) . .
C69 Sm1 C60 63.4(6) 6_565 .
C61 Sm1 C64 70.5(4) . .
C81 Sm1 C64 60.6(5) . .
C70 Sm1 C64 53.4(5) 6_565 .
C82 Sm1 C64 33.7(3) . .
C69 Sm1 C64 40.9(4) 6_565 .
C60 Sm1 C64 103.8(6) . .
C61 Sm1 C71 35.0(4) . 6_565
C81 Sm1 C71 26.2(5) . 6_565
C70 Sm1 C71 32.7(4) 6_565 6_565
C82 Sm1 C71 59.9(4) . 6_565
C69 Sm1 C71 57.6(4) 6_565 6_565
C60 Sm1 C71 37.3(6) . 6_565
C64 Sm1 C71 86.2(4) . 6_565
C61 Sm1 C62 32.2(4) . .
C81 Sm1 C62 60.7(6) . .
C70 Sm1 C62 52.8(6) 6_565 .
C82 Sm1 C62 70.3(5) . .
C69 Sm1 C62 24.9(4) 6_565 .
C60 Sm1 C62 54.8(6) . .
C64 Sm1 C62 58.6(4) . .
C71 Sm1 C62 67.1(5) 6_565 .
C82 Sm2 C81 35.3(6) . .
C82 Sm2 C80 62.9(5) . .
C81 Sm2 C80 34.7(5) . .
C82 Sm2 C79 72.9(4) . .
C81 Sm2 C79 61.0(6) . .
C80 Sm2 C79 33.4(5) . .
C82 Sm2 C70 31.7(6) . 6_565
C81 Sm2 C70 8.5(7) . 6_565
C80 Sm2 C70 43.2(5) . 6_565
C79 Sm2 C70 69.1(5) . 6_565
C82 Sm2 C87 11.2(4) . 6_565
C81 Sm2 C87 34.0(7) . 6_565
C80 Sm2 C87 55.4(5) . 6_565
C79 Sm2 C87 61.9(5) . 6_565
C70 Sm2 C87 33.3(5) 6_565 6_565
C82 Sm2 C83 32.6(5) . .
C81 Sm2 C83 58.4(6) . .
C80 Sm2 C83 68.7(5) . .
C79 Sm2 C83 58.6(5) . .
C70 Sm2 C83 59.1(5) 6_565 .
C87 Sm2 C83 26.0(5) 6_565 .
C82 Sm2 C86 41.9(5) . 6_565
C81 Sm2 C86 52.9(7) . 6_565
C80 Sm2 C86 51.5(5) . 6_565
C79 Sm2 C86 38.1(5) . 6_565
C70 Sm2 C86 57.0(5) 6_565 6_565
C87 Sm2 C86 31.2(5) 6_565 6_565
C83 Sm2 C86 20.6(3) . 6_565
C82 Sm2 C71 60.9(5) . 6_565
C81 Sm2 C71 25.8(5) . 6_565
C80 Sm2 C71 21.4(4) . 6_565
C79 Sm2 C71 54.8(5) . 6_565
C70 Sm2 C71 32.0(4) 6_565 6_565
C87 Sm2 C71 57.7(4) 6_565 6_565
C83 Sm2 C71 78.5(5) . 6_565
C86 Sm2 C71 66.1(4) 6_565 6_565
C82 Sm2 C92 60.6(4) . .
C81 Sm2 C92 69.5(6) . .
C80 Sm2 C92 58.0(5) . .
C79 Sm2 C92 31.8(5) . .
C70 Sm2 C92 74.8(5) 6_565 .
C87 Sm2 C92 50.2(5) 6_565 .
C83 Sm2 C92 33.3(3) . .
C86 Sm2 C92 19.2(4) 6_565 .
C71 Sm2 C92 76.9(5) 6_565 .
C21 Sm3 C8 30.9(3) 6_565 .
C21 Sm3 C7 31.4(4) 6_565 6_565
C8 Sm3 C7 30.4(7) . 6_565
C21 Sm3 C7 33.0(4) 6_565 .
C8 Sm3 C7 33.4(6) . .
C7 Sm3 C7 3.0(12) 6_565 .
C21 Sm3 C21 34.4(5) 6_565 .
C8 Sm3 C21 56.2(3) . .
C7 Sm3 C21 31.9(5) 6_565 .
C7 Sm3 C21 30.1(4) . .
C21 Sm3 C20 33.5(5) 6_565 6_565
C8 Sm3 C20 29.0(5) . 6_565
C7 Sm3 C20 54.4(7) 6_565 6_565
C7 Sm3 C20 57.1(7) . 6_565
C21 Sm3 C20 67.9(6) . 6_565
C21 Sm3 C24 29.3(5) 6_565 .
C8 Sm3 C24 30.3(5) . .
C7 Sm3 C24 52.8(7) 6_565 .
C7 Sm3 C24 55.5(7) . .
C21 Sm3 C24 63.6(6) . .
C20 Sm3 C24 5.5(8) 6_565 .
C21 Sm3 C9 62.4(5) 6_565 .
C8 Sm3 C9 31.5(5) . .
C7 Sm3 C9 51.4(7) 6_565 .
C7 Sm3 C9 53.7(6) . .
C21 Sm3 C9 82.8(5) . .
C20 Sm3 C9 49.0(6) 6_565 .
C24 Sm3 C9 53.2(7) . .
C21 Sm3 C22 31.7(4) 6_565 6_565
C8 Sm3 C22 62.6(4) . 6_565
C7 Sm3 C22 55.1(2) 6_565 6_565
C7 Sm3 C22 55.0(2) . 6_565
C21 Sm3 C22 33.5(4) . 6_565
C20 Sm3 C22 55.3(7) 6_565 6_565
C24 Sm3 C22 49.9(8) . 6_565
C9 Sm3 C22 94.0(6) . 6_565
C20 Sm4 C25 30.4(5) 6_565 .
C20 Sm4 C24 5.9(9) 6_565 .
C25 Sm4 C24 34.0(6) . .
C20 Sm4 C40 33.6(4) 6_565 6_565
C25 Sm4 C40 23.9(3) . 6_565
C24 Sm4 C40 32.8(6) . 6_565
C20 Sm4 C19 33.3(5) 6_565 6_565
C25 Sm4 C19 38.2(4) . 6_565
C24 Sm4 C19 38.9(6) . 6_565
C40 Sm4 C19 57.7(3) 6_565 6_565
C20 Sm4 C26 54.8(6) 6_565 .
C25 Sm4 C26 33.5(4) . .
C24 Sm4 C26 60.3(7) . .
C40 Sm4 C26 56.5(4) 6_565 .
C19 Sm4 C26 35.0(6) 6_565 .
C20 Sm4 C18 58.4(7) 6_565 6_565
C25 Sm4 C18 42.0(4) . 6_565
C24 Sm4 C18 64.2(7) . 6_565
C40 Sm4 C18 65.7(4) 6_565 6_565
C19 Sm4 C18 32.1(5) 6_565 6_565
C26 Sm4 C18 10.8(5) . 6_565
C20 Sm4 C10 62.2(5) 6_565 .
C25 Sm4 C10 57.3(4) . .
C24 Sm4 C10 67.8(6) . .
C40 Sm4 C10 80.7(4) 6_565 .
C19 Sm4 C10 29.0(3) 6_565 .
C26 Sm4 C10 32.0(4) . .
C18 Sm4 C10 21.7(4) 6_565 .
C80 Sm5 C59 37.4(5) . .
C80 Sm5 C71 23.1(4) . 6_565
C59 Sm5 C71 30.3(4) . 6_565
C80 Sm5 C60 60.4(7) . .
C59 Sm5 C60 35.5(5) . .
C71 Sm5 C60 39.1(6) 6_565 .
C80 Sm5 C72 13.8(4) . 6_565
C59 Sm5 C72 33.4(5) . 6_565
C71 Sm5 C72 32.2(5) 6_565 6_565
C60 Sm5 C72 63.9(7) . 6_565
C80 Sm5 C49 54.0(6) . 6_565
C59 Sm5 C49 28.3(5) . 6_565
C71 Sm5 C49 33.7(5) 6_565 6_565
C60 Sm5 C49 7.3(8) . 6_565
C72 Sm5 C49 56.7(6) 6_565 6_565
C80 Sm5 C50 72.1(5) . 6_565
C59 Sm5 C50 34.8(4) . 6_565
C71 Sm5 C50 59.9(4) 6_565 6_565
C60 Sm5 C50 33.6(6) . 6_565
C72 Sm5 C50 67.1(5) 6_565 6_565
C49 Sm5 C50 32.4(4) 6_565 6_565
C80 Sm5 C81 33.5(5) . .
C59 Sm5 C81 56.7(5) . .
C71 Sm5 C81 26.4(5) 6_565 .
C60 Sm5 C81 56.5(7) . .
C72 Sm5 C81 47.2(5) 6_565 .
C49 Sm5 C81 53.8(6) 6_565 .
C50 Sm5 C81 84.4(6) 6_565 .
C80 Sm5 C51 71.6(5) . 6_565
C59 Sm5 C51 41.5(4) . 6_565
C71 Sm5 C51 71.7(5) 6_565 6_565
C60 Sm5 C51 61.5(6) . 6_565
C72 Sm5 C51 60.4(5) 6_565 6_565
C49 Sm5 C51 57.6(5) 6_565 6_565
C50 Sm5 C51 30.8(4) 6_565 6_565
C81 Sm5 C51 98.0(6) . 6_565
C80 Sm5 C58 59.4(5) . .
C59 Sm5 C58 31.6(4) . .
C71 Sm5 C58 61.1(5) 6_565 .
C60 Sm5 C58 58.0(6) . .
C72 Sm5 C58 48.2(5) 6_565 .
C49 Sm5 C58 52.8(5) 6_565 .
C50 Sm5 C58 32.9(5) 6_565 .
C81 Sm5 C58 86.9(6) . .
C51 Sm5 C58 12.2(4) 6_565 .
C2 C1 C9 120.1(13) . .
C2 C1 C6 119.2(10) . .
C9 C1 C6 105.7(10) . .
C2 C1 Sm3 93.4(5) . .
C9 C1 Sm3 63.2(7) . .
C6 C1 Sm3 72.8(4) . .
C1 C2 C12 120.3(14) . .
C1 C2 C3 121.7(10) . .
C12 C2 C3 109.5(11) . .
C4 C3 C2 115.5(12) . .
C4 C3 C14 120.6(14) . .
C2 C3 C14 106.2(11) . .
C3 C4 C17 120.8(13) . .
C3 C4 C5 124.2(14) . .
C17 C4 C5 107.2(9) . .
C6 C5 C19 119.9(11) . .
C6 C5 C4 118.5(11) . .
C19 C5 C4 106.4(11) . .
C6 C5 Sm3 71.3(7) . 6_565
C19 C5 Sm3 70.6(6) . 6_565
C4 C5 Sm3 90.5(6) . 6_565
C6 C5 Sm4 89.4(7) . 6_565
C19 C5 Sm4 54.9(5) . 6_565
C4 C5 Sm4 86.1(6) . 6_565
C5 C6 C7 120.0(13) . .
C5 C6 C1 120.1(9) . .
C7 C6 C1 110.0(12) . .
C5 C6 Sm3 83.2(6) . 6_565
C7 C6 Sm3 66.8(4) . 6_565
C1 C6 Sm3 88.5(4) . 6_565
C5 C6 Sm3 96.4(6) . .
C7 C6 Sm3 63.1(4) . .
C1 C6 Sm3 78.1(4) . .
C21 C7 C6 124.6(19) . .
C21 C7 C8 119.2(11) . .
C6 C7 C8 104.8(11) . .
C21 C7 Sm3 68.7(4) . 6_565
C6 C7 Sm3 82.2(5) . 6_565
C8 C7 Sm3 87.5(5) . 6_565
C21 C7 Sm3 77.0(4) . .
C6 C7 Sm3 87.1(4) . .
C8 C7 Sm3 72.0(5) . .
C24 C8 C9 117.5(16) . .
C24 C8 C7 118.4(12) . .
C9 C8 C7 109.8(13) . .
C24 C8 Sm3 78.8(12) . .
C9 C8 Sm3 78.2(8) . .
C7 C8 Sm3 74.7(4) . .
C24 C8 Sm4 63.7(12) . .
C9 C8 Sm4 75.2(7) . .
C7 C8 Sm4 95.2(5) . .
C24 C8 Sm3 86.5(12) . 6_565
C9 C8 Sm3 83.1(8) . 6_565
C7 C8 Sm3 62.0(4) . 6_565
C10 C9 C8 124.7(18) . .
C10 C9 C1 121.5(18) . .
C8 C9 C1 108.4(15) . .
C10 C9 Sm3 88.7(8) . .
C8 C9 Sm3 70.3(7) . .
C1 C9 Sm3 87.4(9) . .
C10 C9 Sm4 70.6(7) . .
C8 C9 Sm4 74.6(7) . .
C1 C9 Sm4 105.7(10) . .
C9 C10 C26 118.6(15) . .
C9 C10 C11 114.9(15) . .
C26 C10 C11 118.8(11) . .
C9 C10 Sm4 79.9(7) . .
C26 C10 Sm4 70.5(9) . .
C11 C10 Sm4 92.5(4) . .
C9 C10 Sm3 63.9(7) . .
C26 C10 Sm3 87.9(9) . .
C11 C10 Sm3 90.5(4) . .
C12 C11 C29 119.3(11) . .
C12 C11 C10 118.9(11) . .
C29 C11 C10 116.6(10) . .
C11 C12 C2 123.6(13) . .
C11 C12 C13 122.8(11) . .
C2 C12 C13 108.1(14) . .
C31 C13 C14 120.4(16) . .
C31 C13 C12 119.8(12) . .
C14 C13 C12 108.3(15) . .
C15 C14 C13 127.1(17) . .
C15 C14 C3 120.2(12) . .
C13 C14 C3 106.7(15) . .
C14 C15 C33 116.1(10) . .
C14 C15 C16 118.6(13) . .
C33 C15 C16 119.5(13) . .
C36 C16 C17 118.9(19) . .
C36 C16 C15 120.1(19) . .
C17 C16 C15 119(2) . .
C16 C17 C18 119.6(17) . .
C16 C17 C4 120.0(15) . .
C18 C17 C4 106.0(12) . .
C38 C18 C19 124.2(17) . .
C38 C18 C17 122.9(17) . .
C19 C18 C17 109.9(13) . .
C38 C18 Sm4 83.6(12) . 6_565
C19 C18 Sm4 72.5(10) . 6_565
C17 C18 Sm4 97.3(10) . 6_565
C18 C19 C20 118.8(13) . .
C18 C19 C5 110.2(11) . .
C20 C19 C5 122.5(12) . .
C18 C19 Sm4 75.4(10) . 6_565
C20 C19 Sm4 69.5(11) . 6_565
C5 C19 Sm4 97.4(6) . 6_565
C18 C19 Sm3 92.1(10) . 6_565
C20 C19 Sm3 69.9(10) . 6_565
C5 C19 Sm3 80.6(6) . 6_565
C40 C20 C19 116.5(16) . .
C40 C20 C21 115.8(14) . .
C19 C20 C21 117.4(12) . .
C40 C20 Sm4 75.5(11) . 6_565
C19 C20 Sm4 77.3(11) . 6_565
C21 C20 Sm4 84.9(11) . 6_565
C40 C20 Sm3 92.7(12) . 6_565
C19 C20 Sm3 80.3(11) . 6_565
C21 C20 Sm3 65.3(9) . 6_565
C7 C21 C22 122.2(16) . .
C7 C21 C20 114.3(13) . .
C22 C21 C20 117.5(14) . .
C7 C21 Sm3 79.9(4) . 6_565
C22 C21 Sm3 84.1(4) . 6_565
C20 C21 Sm3 81.3(10) . 6_565
C7 C21 Sm3 72.9(4) . .
C22 C21 Sm3 77.6(5) . .
C20 C21 Sm3 96.4(10) . .
C7 C21 Sm4 96.3(5) . 6_565
C22 C21 Sm4 86.5(5) . 6_565
C20 C21 Sm4 62.1(10) . 6_565
C23 C22 C21 119.9(13) . .
C23 C22 C42 109.2(12) . .
C21 C22 C42 124.7(19) . .
C23 C22 Sm3 93.2(7) . 6_565
C21 C22 Sm3 64.2(4) . 6_565
C42 C22 Sm3 90.5(4) . 6_565
C23 C22 Sm3 78.4(7) . .
C21 C22 Sm3 71.7(4) . .
C42 C22 Sm3 96.4(3) . .
C23 C22 Sm4 109.6(6) . 6_565
C21 C22 Sm4 65.0(5) . 6_565
C42 C22 Sm4 76.3(6) . 6_565
C22 C23 C45 130.3(9) . .
C22 C23 C24 117.4(12) . .
C45 C23 C24 103.1(11) . .
C22 C23 Sm4 91.1(4) . .
C45 C23 Sm4 81.5(6) . .
C24 C23 Sm4 64.0(11) . .
C22 C23 Sm3 72.1(3) . .
C45 C23 Sm3 99.4(6) . .
C24 C23 Sm3 68.9(11) . .
C8 C24 C25 118.7(18) . .
C8 C24 C23 122.5(18) . .
C25 C24 C23 111.6(15) . .
C8 C24 Sm4 86.3(13) . .
C25 C24 Sm4 72.5(11) . .
C23 C24 Sm4 83.6(11) . .
C8 C24 Sm3 71.0(12) . .
C25 C24 Sm3 93.5(13) . .
C23 C24 Sm3 80.2(11) . .
C46 C25 C24 107.3(13) . .
C46 C25 C26 120.5(15) . .
C24 C25 C26 122.1(16) . .
C46 C25 Sm4 88.7(6) . .
C24 C25 Sm4 73.5(11) . .
C26 C25 Sm4 76.8(8) . .
C27 C26 C10 119.6(14) . .
C27 C26 C25 116.0(18) . .
C10 C26 C25 116.7(16) . .
C27 C26 Sm4 95.1(11) . .
C10 C26 Sm4 77.5(9) . .
C25 C26 Sm4 69.7(8) . .
C26 C27 C28 122.8(16) . .
C26 C27 C48 120.1(16) . .
C28 C27 C48 109.9(15) . .
C26 C27 Sm4 57.6(9) . .
C28 C27 Sm4 95.4(10) . .
C48 C27 Sm4 93.3(7) . .
C27 C28 C29 120.7(15) . .
C27 C28 C50 106.0(13) . .
C29 C28 C50 125.8(13) . .
C28 C29 C11 120.8(11) . .
C28 C29 C30 112.7(13) . .
C11 C29 C30 121.1(11) . .
C52 C30 C29 125.3(10) . .
C52 C30 C31 114.3(9) . .
C29 C30 C31 117.4(9) . .
C13 C31 C32 115.5(11) . .
C13 C31 C30 119.0(9) . .
C32 C31 C30 121.7(10) . .
C54 C32 C31 116.9(17) . .
C54 C32 C33 118.0(14) . .
C31 C32 C33 119.8(8) . .
C34 C33 C15 117.3(12) . .
C34 C33 C32 120.6(11) . .
C15 C33 C32 118.2(9) . .
C33 C34 C35 117.2(13) . .
C33 C34 C56 118.0(14) . .
C35 C34 C56 110.0(13) . .
C36 C35 C34 126.0(14) . .
C36 C35 C58 121.0(13) . .
C34 C35 C58 104.7(12) . .
C36 C35 Sm5 80.6(8) . .
C34 C35 Sm5 100.3(6) . .
C58 C35 Sm5 60.8(6) . .
C16 C36 C35 117.2(16) . .
C16 C36 C37 123.0(17) . .
C35 C36 C37 115.8(17) . .
C16 C36 Sm5 110.8(13) . .
C35 C36 Sm5 73.3(9) . .
C37 C36 Sm5 66.9(9) . .
C60 C37 C36 124.6(19) . .
C60 C37 C38 115.2(16) . .
C36 C37 C38 114.1(13) . .
C60 C37 Sm5 61.1(11) . .
C36 C37 Sm5 84.1(9) . .
C38 C37 Sm5 103.6(7) . .
C60 C37 Sm1 60.8(11) . .
C36 C37 Sm1 97.9(9) . .
C38 C37 Sm1 87.8(7) . .
C18 C38 C39 116.6(17) . .
C18 C38 C37 118.0(15) . .
C39 C38 C37 117.1(14) . .
C18 C38 Sm4 67.3(12) . 6_565
C39 C38 Sm4 74.6(7) . 6_565
C37 C38 Sm4 100.0(7) . 6_565
C38 C39 C40 122.9(11) . .
C38 C39 C62 123.0(12) . .
C40 C39 C62 106.2(10) . .
C38 C39 Sm4 76.8(7) . 6_565
C40 C39 Sm4 64.7(4) . 6_565
C62 C39 Sm4 103.0(8) . 6_565
C38 C39 Sm1 86.3(7) . .
C40 C39 Sm1 97.9(5) . .
C62 C39 Sm1 58.1(6) . .
C39 C40 C20 119.4(11) . .
C39 C40 C41 108.1(12) . .
C20 C40 C41 124.3(14) . .
C39 C40 Sm4 84.2(5) . 6_565
C20 C40 Sm4 70.9(11) . 6_565
C41 C40 Sm4 87.5(7) . 6_565
C39 C40 Sm3 100.0(5) . 6_565
C20 C40 Sm3 60.0(10) . 6_565
C41 C40 Sm3 85.6(7) . 6_565
C42 C41 C63 120.7(13) . .
C42 C41 C40 123.4(14) . .
C63 C41 C40 109.5(14) . .
C42 C41 Sm4 85.5(7) . 6_565
C63 C41 Sm4 98.9(9) . 6_565
C40 C41 Sm4 61.5(5) . 6_565
C41 C42 C43 118.2(15) . .
C41 C42 C22 113.4(14) . .
C43 C42 C22 124.2(16) . .
C41 C42 Sm4 68.0(6) . 6_565
C43 C42 Sm4 106.2(4) . 6_565
C22 C42 Sm4 74.4(5) . 6_565
C65 C43 C44 121.5(15) . .
C65 C43 C42 121(2) . .
C44 C43 C42 114.4(12) . .
C45 C44 C68 106.5(11) . .
C45 C44 C43 127.7(11) . .
C68 C44 C43 121.9(11) . .
C44 C45 C23 113.7(10) . .
C44 C45 C46 127.8(13) . .
C23 C45 C46 108.3(13) . .
C44 C45 Sm4 97.2(8) . .
C23 C45 Sm4 68.5(6) . .
C46 C45 Sm4 70.7(7) . .
C25 C46 C47 121.8(15) . .
C25 C46 C45 109.2(13) . .
C47 C46 C45 119.3(15) . .
C25 C46 Sm4 61.7(5) . .
C47 C46 Sm4 97.1(10) . .
C45 C46 Sm4 79.0(7) . .
C48 C47 C69 128(2) . .
C48 C47 C46 113.9(19) . .
C69 C47 C46 112.3(16) . .
C48 C47 Sm1 81.8(11) . 6_565
C69 C47 Sm1 69.3(9) . 6_565
C46 C47 Sm1 98.7(10) . 6_565
C47 C48 C27 126.5(15) . .
C47 C48 C49 115.4(15) . .
C27 C48 C49 109.1(12) . .
C47 C48 Sm1 70.9(10) . 6_565
C27 C48 Sm1 97.3(7) . 6_565
C49 C48 Sm1 71.9(8) . 6_565
C47 C48 Sm5 87.5(11) . 6_565
C27 C48 Sm5 92.0(8) . 6_565
C49 C48 Sm5 57.9(8) . 6_565
C50 C49 C71 121.6(16) . .
C50 C49 C48 104.6(12) . .
C71 C49 C48 122.1(11) . .
C50 C49 Sm5 74.5(8) . 6_565
C71 C49 Sm5 70.7(8) . 6_565
C48 C49 Sm5 92.6(9) . 6_565
C50 C49 Sm1 89.7(8) . 6_565
C71 C49 Sm1 71.0(7) . 6_565
C48 C49 Sm1 76.8(7) . 6_565
C50 C49 Sm2 88.0(9) . 6_565
C71 C49 Sm2 60.5(7) . 6_565
C48 C49 Sm2 91.0(8) . 6_565
C51 C50 C49 124.7(15) . .
C51 C50 C28 118.2(11) . .
C49 C50 C28 110.0(12) . .
C51 C50 Sm5 75.7(8) . 6_565
C49 C50 Sm5 73.1(8) . 6_565
C28 C50 Sm5 96.8(8) . 6_565
C51 C50 Sm1 91.3(7) . 6_565
C49 C50 Sm1 62.4(7) . 6_565
C28 C50 Sm1 89.8(7) . 6_565
C50 C51 C73 114.0(14) . .
C50 C51 C52 122.6(12) . .
C73 C51 C52 117.0(13) . .
C50 C51 Sm5 73.5(7) . 6_565
C73 C51 Sm5 75.2(7) . 6_565
C52 C51 Sm5 95.7(7) . 6_565
C53 C52 C30 124.1(12) . .
C53 C52 C51 116.9(13) . .
C30 C52 C51 115.3(11) . .
C52 C53 C75 124.4(14) . .
C52 C53 C54 118.5(12) . .
C75 C53 C54 107.6(12) . .
C32 C54 C55 122.0(18) . .
C32 C54 C53 123.5(15) . .
C55 C54 C53 106.3(10) . .
C56 C55 C76 117.7(15) . .
C56 C55 C54 120.3(12) . .
C76 C55 C54 110.5(13) . .
C57 C56 C55 122.0(17) . .
C57 C56 C34 109.5(14) . .
C55 C56 C34 120.5(14) . .
C56 C57 C78 122.6(15) . .
C56 C57 C58 106.8(13) . .
C78 C57 C58 120.5(13) . .
C56 C57 Sm5 101.9(8) . .
C78 C57 Sm5 75.7(6) . .
C58 C57 Sm5 62.8(6) . .
C59 C58 C35 118.7(14) . .
C59 C58 C57 121.7(16) . .
C35 C58 C57 108.4(11) . .
C59 C58 Sm5 62.9(6) . .
C35 C58 Sm5 89.3(7) . .
C57 C58 Sm5 86.6(8) . .
C58 C59 C60 120.5(15) . .
C58 C59 C80 118.1(13) . .
C60 C59 C80 109.7(11) . .
C58 C59 Sm5 85.5(7) . .
C60 C59 Sm5 78.3(9) . .
C80 C59 Sm5 71.0(6) . .
C58 C59 Sm1 101.6(6) . .
C60 C59 Sm1 65.4(8) . .
C80 C59 Sm1 68.1(5) . .
C58 C59 Sm2 96.1(7) . .
C60 C59 Sm2 81.3(9) . .
C80 C59 Sm2 57.1(5) . .
C37 C60 C61 129.0(19) . .
C37 C60 C59 119.0(19) . .
C61 C60 C59 104.1(14) . .
C37 C60 Sm5 92.1(13) . .
C61 C60 Sm5 80.8(9) . .
C59 C60 Sm5 66.2(8) . .
C37 C60 Sm1 93.5(12) . .
C61 C60 Sm1 64.5(8) . .
C59 C60 Sm1 83.2(9) . .
C37 C60 Sm2 102.2(12) . .
C61 C60 Sm2 67.2(8) . .
C59 C60 Sm2 69.7(8) . .
C62 C61 C60 115.2(14) . .
C62 C61 C81 124.0(14) . .
C60 C61 C81 111.5(12) . .
C62 C61 Sm1 84.5(8) . .
C60 C61 Sm1 82.2(9) . .
C81 C61 Sm1 72.9(10) . .
C62 C61 Sm5 101.9(8) . .
C60 C61 Sm5 67.2(9) . .
C81 C61 Sm5 69.7(10) . .
C62 C61 Sm2 96.9(8) . .
C60 C61 Sm2 84.6(9) . .
C81 C61 Sm2 58.6(10) . .
C61 C62 C39 119.6(12) . .
C61 C62 C63 116.7(15) . .
C39 C62 C63 109.2(13) . .
C61 C62 Sm1 63.3(6) . .
C39 C62 Sm1 94.1(7) . .
C63 C62 Sm1 76.1(8) . .
C41 C63 C62 105.5(11) . .
C41 C63 C64 124.6(11) . .
C62 C63 C64 122.3(11) . .
C41 C63 Sm1 102.1(7) . .
C62 C63 Sm1 72.0(6) . .
C64 C63 Sm1 71.2(5) . .
C65 C64 C63 113.3(9) . .
C65 C64 C82 122.7(11) . .
C63 C64 C82 118.2(12) . .
C65 C64 Sm1 101.9(5) . .
C63 C64 Sm1 76.6(5) . .
C82 C64 Sm1 68.7(6) . .
C65 C64 Sm2 96.6(5) . .
C63 C64 Sm2 93.4(5) . .
C82 C64 Sm2 58.0(6) . .
C64 C65 C43 121.7(14) . .
C64 C65 C66 118.7(8) . .
C43 C65 C66 116.1(14) . .
C67 C66 C84 117.6(13) . .
C67 C66 C65 120.4(8) . .
C84 C66 C65 117.7(12) . .
C66 C67 C68 124.5(10) . .
C66 C67 C87 120.3(13) . .
C68 C67 C87 107.8(11) . .
C66 C67 Sm2 91.4(5) . 6_565
C68 C67 Sm2 85.2(6) . 6_565
C87 C67 Sm2 64.6(5) . 6_565
C66 C67 Sm1 100.1(5) . 6_565
C68 C67 Sm1 69.2(6) . 6_565
C87 C67 Sm1 71.8(5) . 6_565
C44 C68 C69 130.2(15) . .
C44 C68 C67 115.6(12) . .
C69 C68 C67 105.7(11) . .
C44 C68 Sm1 94.2(7) . 6_565
C69 C68 Sm1 65.5(6) . 6_565
C67 C68 Sm1 80.6(6) . 6_565
C44 C68 Sm2 100.5(7) . 6_565
C69 C68 Sm2 71.3(6) . 6_565
C67 C68 Sm2 66.1(5) . 6_565
C70 C69 C47 116.6(14) . .
C70 C69 C68 111.2(13) . .
C47 C69 C68 119.2(14) . .
C70 C69 Sm1 71.1(10) . 6_565
C47 C69 Sm1 79.0(9) . 6_565
C68 C69 Sm1 83.3(6) . 6_565
C70 C69 Sm2 59.5(10) . 6_565
C47 C69 Sm2 92.2(9) . 6_565
C68 C69 Sm2 81.2(7) . 6_565
C69 C70 C71 123.1(14) . .
C69 C70 C87 109.8(14) . .
C71 C70 C87 120.8(16) . .
C69 C70 Sm1 76.7(9) . 6_565
C71 C70 Sm1 80.2(9) . 6_565
C87 C70 Sm1 88.3(11) . 6_565
C69 C70 Sm2 92.5(11) . 6_565
C71 C70 Sm2 78.6(10) . 6_565
C87 C70 Sm2 74.1(10) . 6_565
C69 C70 Sm5 93.5(10) . 6_565
C71 C70 Sm5 63.4(8) . 6_565
C87 C70 Sm5 90.4(12) . 6_565
C72 C71 C70 118.8(14) . .
C72 C71 C49 115.4(13) . .
C70 C71 C49 114.5(13) . .
C72 C71 Sm5 75.2(7) . 6_565
C70 C71 Sm5 85.3(10) . 6_565
C49 C71 Sm5 75.6(8) . 6_565
C72 C71 Sm1 92.1(7) . 6_565
C70 C71 Sm1 67.1(9) . 6_565
C49 C71 Sm1 77.3(8) . 6_565
C72 C71 Sm2 76.4(7) . 6_565
C70 C71 Sm2 69.5(10) . 6_565
C49 C71 Sm2 91.1(8) . 6_565
C71 C72 C88 119.3(14) . .
C71 C72 C73 122.4(14) . .
C88 C72 C73 110.0(15) . .
C71 C72 Sm5 72.6(7) . 6_565
C88 C72 Sm5 91.7(8) . 6_565
C73 C72 Sm5 78.1(7) . 6_565
C71 C72 Sm2 73.6(6) . 6_565
C88 C72 Sm2 76.0(7) . 6_565
C73 C72 Sm2 92.2(7) . 6_565
C71 C72 Sm1 60.6(6) . 6_565
C88 C72 Sm1 89.5(8) . 6_565
C73 C72 Sm1 93.6(7) . 6_565
C74 C73 C72 107.1(12) . .
C74 C73 C51 120.7(14) . .
C72 C73 C51 120.3(14) . .
C74 C73 Sm5 97.0(7) . 6_565
C72 C73 Sm5 68.8(6) . 6_565
C51 C73 Sm5 71.7(7) . 6_565
C75 C74 C73 121.8(16) . .
C75 C74 C89 115.3(15) . .
C73 C74 C89 113.6(13) . .
C74 C75 C53 118.2(13) . .
C74 C75 C76 122.0(11) . .
C53 C75 C76 109.3(10) . .
C77 C76 C55 121(2) . .
C77 C76 C75 123.4(14) . .
C55 C76 C75 105.3(10) . .
C76 C77 C78 120.8(15) . .
C76 C77 C90 113.5(15) . .
C78 C77 C90 119.7(12) . .
C57 C78 C77 115.0(13) . .
C57 C78 C79 118.0(16) . .
C77 C78 C79 121.1(16) . .
C57 C78 Sm5 75.8(7) . .
C77 C78 Sm5 108.8(7) . .
C79 C78 Sm5 63.5(7) . .
C57 C78 Sm2 91.6(7) . .
C77 C78 Sm2 101.8(7) . .
C79 C78 Sm2 54.2(6) . .
C80 C79 C92 120.3(13) . .
C80 C79 C78 118.2(17) . .
C92 C79 C78 115.0(16) . .
C80 C79 Sm2 68.8(7) . .
C92 C79 Sm2 80.4(7) . .
C78 C79 Sm2 96.5(7) . .
C80 C79 Sm5 61.7(7) . .
C92 C79 Sm5 98.6(8) . .
C78 C79 Sm5 85.4(8) . .
C79 C80 C81 121.9(16) . .
C79 C80 C59 123.3(13) . .
C81 C80 C59 106.1(14) . .
C79 C80 Sm5 85.8(8) . .
C81 C80 Sm5 82.5(10) . .
C59 C80 Sm5 71.5(6) . .
C79 C80 Sm2 77.8(8) . .
C81 C80 Sm2 72.0(10) . .
C59 C80 Sm2 91.5(7) . .
C79 C80 Sm1 94.9(8) . .
C81 C80 Sm1 63.1(10) . .
C59 C80 Sm1 80.5(6) . .
C80 C81 C82 119.7(18) . .
C80 C81 C61 107.9(15) . .
C82 C81 C61 118.5(14) . .
C80 C81 Sm1 84.5(11) . .
C82 C81 Sm1 77.0(10) . .
C61 C81 Sm1 71.0(9) . .
C80 C81 Sm2 73.3(11) . .
C82 C81 Sm2 70.8(10) . .
C61 C81 Sm2 89.7(11) . .
C80 C81 Sm5 64.0(10) . .
C82 C81 Sm5 89.7(12) . .
C61 C81 Sm5 77.8(10) . .
C83 C82 C81 117.3(14) . .
C83 C82 C64 117.0(14) . .
C81 C82 C64 119.7(14) . .
C83 C82 Sm2 82.2(7) . .
C81 C82 Sm2 73.8(11) . .
C64 C82 Sm2 89.5(6) . .
C83 C82 Sm1 100.5(7) . .
C81 C82 Sm1 68.8(10) . .
C64 C82 Sm1 77.6(6) . .
C83 C82 Sm5 91.1(7) . .
C81 C82 Sm5 61.0(10) . .
C64 C82 Sm5 94.1(6) . .
C82 C83 C84 122.9(10) . .
C82 C83 C92 123.6(14) . .
C84 C83 C92 104.6(11) . .
C82 C83 Sm2 65.2(6) . .
C84 C83 Sm2 101.7(5) . .
C92 C83 Sm2 77.8(5) . .
C82 C83 Sm1 53.0(6) . .
C84 C83 Sm1 104.9(5) . .
C92 C83 Sm1 89.1(6) . .
C66 C84 C85 123.1(19) . .
C66 C84 C83 120.3(12) . .
C85 C84 C83 105.9(11) . .
C84 C85 C86 118.2(17) . .
C84 C85 C91 112.3(13) . .
C86 C85 C91 121.3(14) . .
C84 C85 Sm2 88.4(6) . 6_565
C86 C85 Sm2 58.7(4) . 6_565
C91 C85 Sm2 96.4(5) . 6_565
C88 C86 C87 119.2(15) . .
C88 C86 C85 117.6(18) . .
C87 C86 C85 116.4(14) . .
C88 C86 Sm2 79.5(6) . 6_565
C87 C86 Sm2 71.9(6) . 6_565
C85 C86 Sm2 92.8(5) . 6_565
C86 C87 C70 119.4(14) . .
C86 C87 C67 122.5(15) . .
C70 C87 C67 104.7(13) . .
C86 C87 Sm2 76.9(7) . 6_565
C70 C87 Sm2 72.6(10) . 6_565
C67 C87 Sm2 83.7(5) . 6_565
C86 C87 Sm1 92.7(7) . 6_565
C70 C87 Sm1 60.4(9) . 6_565
C67 C87 Sm1 78.0(5) . 6_565
C86 C88 C72 122.0(18) . .
C86 C88 C89 117.8(17) . .
C72 C88 C89 107.4(13) . .
C86 C88 Sm2 70.5(7) . 6_565
C72 C88 Sm2 72.8(7) . 6_565
C89 C88 Sm2 93.1(6) . 6_565
C86 C88 Sm5 86.4(8) . 6_565
C72 C88 Sm5 58.5(7) . 6_565
C89 C88 Sm5 89.8(6) . 6_565
C90 C89 C74 123.2(13) . .
C90 C89 C88 125.1(13) . .
C74 C89 C88 101.7(13) . .
C89 C90 C91 116.1(16) . .
C89 C90 C77 121.9(12) . .
C91 C90 C77 114.7(18) . .
C92 C91 C90 125.6(17) . .
C92 C91 C85 104.3(9) . .
C90 C91 C85 121.6(19) . .
C91 C92 C79 123.9(12) . .
C91 C92 C83 112.5(12) . .
C79 C92 C83 115.3(14) . .
C91 C92 Sm2 105.7(5) . .
C79 C92 Sm2 67.8(6) . .
C83 C92 Sm2 68.9(5) . .
N3 Ni1 N2 89.99(5) . .
N3 Ni1 N2 89.99(5) . 6_565
N2 Ni1 N2 177.96(10) . 6_565
N3 Ni1 N1 178.42(10) . .
N2 Ni1 N1 89.99(5) . .
N2 Ni1 N1 89.99(5) 6_565 .
C96 N1 C96 104.9(2) 6_565 .
C96 N1 Ni1 127.54(12) 6_565 .
C96 N1 Ni1 127.55(12) . .
C98 N2 C101 104.20(17) . .
C98 N2 Ni1 128.05(14) . .
C101 N2 Ni1 127.75(14) . .
C103 N3 C103 104.2(2) 6_565 .
C103 N3 Ni1 127.86(11) 6_565 .
C103 N3 Ni1 127.86(11) . .
C95 C95 C96 106.51(13) 6_565 .
C95 C95 C105 128.49(14) 6_565 .
C96 C95 C105 125.0(2) . .
C97 C96 N1 125.49(18) . .
C97 C96 C95 123.5(2) . .
N1 C96 C95 111.0(2) . .
C96 C97 C98 124.2(2) . .
C96 C97 H97 117.9 . .
C98 C97 H97 117.9 . .
C97 C98 N2 124.7(2) . .
C97 C98 C99 123.8(2) . .
N2 C98 C99 111.43(18) . .
C100 C99 C98 106.44(19) . .
C100 C99 C107 128.5(2) . .
C98 C99 C107 125.0(2) . .
C99 C100 C101 106.4(2) . .
C99 C100 C109 129.0(2) . .
C101 C100 C109 124.59(19) . .
C102 C101 N2 125.1(2) . .
C102 C101 C100 123.3(2) . .
N2 C101 C100 111.55(17) . .
C103 C102 C101 123.91(19) . .
C103 C102 H102 118.0 . .
C101 C102 H102 118.0 . .
C102 C103 N3 125.31(17) . .
C102 C103 C104 123.19(19) . .
N3 C103 C104 111.49(18) . .
C104 C104 C103 106.39(12) 6_565 .
C104 C104 C111 128.60(12) 6_565 .
C103 C104 C111 124.82(19) . .
C95 C105 C106 113.0(2) . .
C95 C105 H10A 109.0 . .
C106 C105 H10A 109.0 . .
C95 C105 H10B 109.0 . .
C106 C105 H10B 109.0 . .
H10A C105 H10B 107.8 . .
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 112.5(2) . .
C99 C107 H10F 109.1 . .
C108 C107 H10F 109.1 . .
C99 C107 H10G 109.1 . .
C108 C107 H10G 109.1 . .
H10F C107 H10G 107.8 . .
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 113.0(2) . .
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 111.68(18) . .
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 121.6(5) . .
C118 C113 H113 119.2 . .
C114 C113 H113 119.2 . .
C115 C114 C113 118.8(5) . .
C115 C114 H114 120.6 . .
C113 C114 H114 120.6 . .
C116 C115 C114 120.9(5) . .
C116 C115 H115 119.5 . .
C114 C115 H115 119.5 . .
C115 C116 C117 119.7(5) . .
C115 C116 H116 120.1 . .
C117 C116 H116 120.1 . .
C116 C117 C118 121.2(5) . .
C116 C117 H117 119.4 . .
C118 C117 H117 119.4 . .
C113 C118 C117 117.7(4) . .
C113 C118 C119 121.8(5) . .
C117 C118 C119 120.5(4) . .
C121 C120 C125 120.1(18) . .
C121 C120 H120 119.9 . .
C125 C120 H120 119.9 . .
C120 C121 C122 120.9(18) . .
C120 C121 H121 119.5 . .
C122 C121 H121 119.5 . .
C123 C122 C121 120.3(16) . .
C123 C122 H122 119.9 . .
C121 C122 H122 119.9 . .
C122 C123 C124 117.3(17) . .
C122 C123 H123 121.3 . .
C124 C123 H123 121.3 . .
C125 C124 C123 122.0(17) . .
C125 C124 H124 119.0 . .
C123 C124 H124 119.0 . .
C124 C125 C120 119.4(16) . .
C120 C125 C126 115(3) . .
C125 C126 H12A 118.7 . .
C132 C127 C128 122.2(7) . .
C132 C127 H127 118.9 . .
C128 C127 H127 118.9 . .
C129 C128 C127 119.6(7) . .
C129 C128 H128 120.2 . .
C127 C128 H128 120.2 . .
C128 C129 C130 119.1(9) . .
C128 C129 H129 120.5 . .
C130 C129 H129 120.5 . .
C131 C130 C129 120.6(7) . .
C131 C130 H130 119.7 . .
C129 C130 H130 119.7 . .
C132 C131 C130 121.1(6) . .
C132 C131 H131 119.4 . .
C130 C131 H131 119.4 . .
C131 C132 C127 117.4(8) . .
C131 C132 C133 119.9(7) . .
C127 C132 C133 122.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 C61 2.342(8) .
Sm1 C81 2.37(2) .
Sm1 C70 2.43(2) 6_565
Sm1 C82 2.474(12) .
Sm1 C69 2.498(10) 6_565
Sm1 C60 2.57(2) .
Sm1 C64 2.593(10) .
Sm1 C71 2.598(9) 6_565
Sm1 C62 2.610(15) .
Sm2 C82 2.332(12) .
Sm2 C81 2.37(2) .
Sm2 C80 2.389(12) .
Sm2 C79 2.504(13) .
Sm2 C70 2.52(2) 6_565
Sm2 C87 2.542(12) 6_565
Sm2 C83 2.546(10) .
Sm2 C86 2.604(10) 6_565
Sm2 C71 2.639(9) 6_565
Sm2 C92 2.667(10) .
Sm3 C21 2.440(7) 6_565
Sm3 C8 2.561(7) .
Sm3 C7 2.579(8) 6_565
Sm3 C7 2.597(7) .
Sm3 C21 2.649(8) .
Sm3 C20 2.66(2) 6_565
Sm3 C24 2.66(3) .
Sm3 C9 2.662(17) .
Sm3 C22 2.696(7) 6_565
Sm4 C20 2.40(3) 6_565
Sm4 C25 2.433(10) .
Sm4 C24 2.45(3) .
Sm4 C40 2.459(9) 6_565
Sm4 C19 2.500(9) 6_565
Sm4 C26 2.52(2) .
Sm4 C18 2.54(2) 6_565
Sm4 C10 2.616(9) .
Sm5 C80 2.315(14) .
Sm5 C59 2.322(11) .
Sm5 C71 2.457(12) 6_565
Sm5 C60 2.48(2) .
Sm5 C72 2.489(15) 6_565
Sm5 C49 2.52(2) 6_565
Sm5 C50 2.538(12) 6_565
Sm5 C81 2.55(2) .
Sm5 C51 2.566(17) 6_565
Sm5 C58 2.601(16) .
C1 C2 1.319(14) .
C1 C9 1.46(2) .
C1 C6 1.482(11) .
C2 C12 1.369(18) .
C2 C3 1.47(2) .
C3 C4 1.283(15) .
C3 C14 1.480(19) .
C4 C17 1.464(17) .
C4 C5 1.494(16) .
C5 C6 1.265(17) .
C5 C19 1.423(15) .
C6 C7 1.448(14) .
C6 Sm3 2.780(8) 6_565
C7 C21 1.364(16) .
C7 C8 1.48(3) .
C7 Sm3 2.579(8) 6_565
C8 C24 1.36(2) .
C8 C9 1.42(2) .
C8 Sm3 2.917(7) 6_565
C9 C10 1.36(2) .
C10 C26 1.421(19) .
C10 C11 1.521(14) .
C11 C12 1.342(17) .
C11 C29 1.415(17) .
C12 C13 1.482(18) .
C13 C31 1.371(16) .
C13 C14 1.413(14) .
C14 C15 1.346(18) .
C15 C33 1.434(13) .
C15 C16 1.49(2) .
C16 C36 1.36(3) .
C16 C17 1.37(2) .
C17 C18 1.455(17) .
C18 C38 1.34(2) .
C18 C19 1.39(2) .
C18 Sm4 2.54(2) 6_565
C19 C20 1.41(2) .
C19 Sm4 2.500(9) 6_565
C19 Sm3 2.788(8) 6_565
C20 C40 1.41(2) .
C20 C21 1.48(2) .
C20 Sm4 2.40(3) 6_565
C20 Sm3 2.66(2) 6_565
C21 C22 1.425(16) .
C21 Sm3 2.440(7) 6_565
C21 Sm4 2.706(10) 6_565
C22 C23 1.41(3) .
C22 C42 1.515(14) .
C22 Sm3 2.696(7) 6_565
C22 Sm4 2.981(13) 6_565
C23 C45 1.453(16) .
C23 C24 1.46(2) .
C24 C25 1.42(2) .
C25 C46 1.368(18) .
C25 C26 1.431(18) .
C26 C27 1.37(2) .
C27 C28 1.38(2) .
C27 C48 1.417(18) .
C28 C29 1.403(17) .
C28 C50 1.48(2) .
C29 C30 1.466(15) .
C30 C52 1.463(15) .
C30 C31 1.496(13) .
C31 C32 1.492(16) .
C32 C54 1.360(13) .
C32 C33 1.50(2) .
C33 C34 1.410(18) .
C34 C35 1.425(18) .
C34 C56 1.46(2) .
C35 C36 1.368(19) .
C35 C58 1.480(17) .
C36 C37 1.496(17) .
C37 C60 1.28(2) .
C37 C38 1.551(18) .
C38 C39 1.347(17) .
C38 Sm4 2.732(16) 6_565
C39 C40 1.405(14) .
C39 C62 1.435(19) .
C39 Sm4 2.706(11) 6_565
C40 C41 1.442(15) .
C40 Sm4 2.459(9) 6_565
C40 Sm3 3.063(9) 6_565
C41 C42 1.344(19) .
C41 C63 1.40(2) .
C41 Sm4 2.796(14) 6_565
C42 C43 1.45(2) .
C42 Sm4 3.007(9) 6_565
C43 C65 1.421(16) .
C43 C44 1.44(3) .
C44 C45 1.326(17) .
C44 C68 1.418(17) .
C45 C46 1.478(16) .
C46 C47 1.47(2) .
C47 C48 1.27(2) .
C47 C69 1.40(2) .
C47 Sm1 2.62(2) 6_565
C48 C49 1.46(2) .
C48 Sm1 2.745(10) 6_565
C48 Sm5 2.972(13) 6_565
C49 C50 1.413(16) .
C49 C71 1.44(2) .
C49 Sm5 2.52(2) 6_565
C49 Sm1 2.681(17) 6_565
C49 Sm2 3.033(18) 6_565
C50 C51 1.355(18) .
C50 Sm5 2.539(12) 6_565
C50 Sm1 3.024(7) 6_565
C51 C73 1.478(17) .
C51 C52 1.479(18) .
C51 Sm5 2.566(17) 6_565
C52 C53 1.377(18) .
C53 C75 1.428(17) .
C53 C54 1.48(2) .
C54 C55 1.443(17) .
C55 C56 1.383(17) .
C55 C76 1.441(17) .
C56 C57 1.379(19) .
C57 C78 1.44(2) .
C57 C58 1.49(2) .
C58 C59 1.368(17) .
C59 C60 1.47(2) .
C59 C80 1.487(19) .
C60 C61 1.42(2) .
C61 C62 1.397(18) .
C61 C81 1.46(2) .
C62 C63 1.449(19) .
C63 C64 1.458(14) .
C64 C65 1.417(14) .
C64 C82 1.475(14) .
C65 C66 1.514(10) .
C66 C67 1.337(14) .
C66 C84 1.419(15) .
C67 C68 1.469(17) .
C67 C87 1.481(14) .
C67 Sm2 2.798(8) 6_565
C67 Sm1 2.877(7) 6_565
C68 C69 1.422(16) .
C68 Sm1 2.726(13) 6_565
C68 Sm2 3.049(13) 6_565
C69 C70 1.370(19) .
C69 Sm1 2.498(10) 6_565
C69 Sm2 2.923(11) 6_565
C70 C71 1.425(17) .
C70 C87 1.45(2) .
C70 Sm1 2.43(2) 6_565
C70 Sm2 2.52(2) 6_565
C70 Sm5 2.74(2) 6_565
C71 C72 1.373(19) .
C71 Sm5 2.457(12) 6_565
C71 Sm1 2.598(9) 6_565
C71 Sm2 2.639(9) 6_565
C72 C88 1.45(2) .
C72 C73 1.455(18) .
C72 Sm5 2.489(15) 6_565
C72 Sm2 2.674(12) 6_565
C72 Sm1 2.982(12) 6_565
C73 C74 1.38(2) .
C73 Sm5 2.613(11) 6_565
C74 C75 1.376(19) .
C74 C89 1.499(17) .
C75 C76 1.48(3) .
C76 C77 1.394(17) .
C77 C78 1.46(2) .
C77 C90 1.529(18) .
C78 C79 1.51(2) .
C79 C80 1.41(2) .
C79 C92 1.43(2) .
C80 C81 1.42(2) .
C81 C82 1.43(2) .
C82 C83 1.384(19) .
C83 C84 1.48(3) .
C83 C92 1.498(14) .
C84 C85 1.428(16) .
C85 C86 1.454(18) .
C85 C91 1.466(18) .
C85 Sm2 3.044(8) 6_565
C86 C88 1.38(2) .
C86 C87 1.39(2) .
C86 Sm2 2.604(10) 6_565
C87 Sm2 2.542(12) 6_565
C87 Sm1 2.793(12) 6_565
C88 C89 1.54(2) .
C88 Sm2 2.716(14) 6_565
C88 Sm5 2.919(15) 6_565
C89 C90 1.35(2) .
C90 C91 1.413(16) .
C91 C92 1.38(2) .
Ni1 N3 1.959(2) .
Ni1 N2 1.9601(18) .
Ni1 N2 1.9601(18) 6_565
Ni1 N1 1.964(2) .
N1 C96 1.376(3) 6_565
N1 C96 1.376(3) .
N2 C98 1.379(3) .
N2 C101 1.379(3) .
N3 C103 1.378(2) 6_565
N3 C103 1.378(2) .
C95 C95 1.358(5) 6_565
C95 C96 1.448(3) .
C95 C105 1.502(3) .
C96 C97 1.371(3) .
C97 C98 1.378(3) .
C97 H97 0.9500 .
C98 C99 1.443(3) .
C99 C100 1.362(3) .
C99 C107 1.509(3) .
C100 C101 1.441(3) .
C100 C109 1.507(3) .
C101 C102 1.379(3) .
C102 C103 1.369(3) .
C102 H102 0.9500 .
C103 C104 1.447(3) .
C104 C104 1.359(4) 6_565
C104 C111 1.499(3) .
C105 C106 1.533(4) .
C105 H10A 0.9900 .
C105 H10B 0.9900 .
C106 H10C 0.9800 .
C106 H10D 0.9800 .
C106 H10E 0.9800 .
C107 C108 1.526(4) .
C107 H10F 0.9900 .
C107 H10G 0.9900 .
C108 H10H 0.9800 .
C108 H10I 0.9800 .
C108 H10J 0.9800 .
C109 C110 1.532(4) .
C109 H10K 0.9900 .
C109 H10L 0.9900 .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
C111 C112 1.532(3) .
C111 H11D 0.9900 .
C111 H11E 0.9900 .
C112 H11F 0.9800 .
C112 H11G 0.9800 .
C112 H11H 0.9800 .
C113 C118 1.389(6) .
C113 C114 1.399(7) .
C113 H113 0.9500 .
C114 C115 1.378(7) .
C114 H114 0.9500 .
C115 C116 1.379(8) .
C115 H115 0.9500 .
C116 C117 1.381(8) .
C116 H116 0.9500 .
C117 C118 1.400(7) .
C117 H117 0.9500 .
C118 C119 1.516(6) .
C119 H11I 0.9597 .
C119 H11J 0.9579 .
C120 C121 1.323(17) .
C120 C125 1.395(16) .
C120 H120 0.9500 .
C121 C122 1.402(16) .
C121 H11I 0.9695 .
C121 H121 0.9500 .
C122 C123 1.382(16) .
C122 H122 0.9500 .
C123 C124 1.389(16) .
C123 H123 0.9500 .
C124 C125 1.357(15) .
C124 H124 0.9500 .
C125 C126 1.471(19) .
C126 H12A 0.9584 .
C126 H12B 0.9611 .
C127 C132 1.388(12) .
C127 C128 1.393(16) .
C127 H127 0.9500 .
C128 C129 1.376(12) .
C128 H128 0.9500 .
C129 C130 1.394(11) .
C129 H129 0.9500 .
C130 C131 1.388(9) .
C130 H130 0.9500 .
C131 C132 1.386(7) .
C131 H131 0.9500 .
C132 C133 1.536(10) .
C133 H13A 0.9800 .
C133 H13B 0.9800 .
C133 H13C 0.9800 .
