#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:14:26 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178806 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/60/4106024.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_4106024
loop_
_publ_author_name
'Hua Yang'
'Hongxiao Jin'
'Hongyu Zhen'
'Zhimin Wang'
'Ziyang Liu'
'Christine M. Beavers'
'Brandon Q. Mercado'
'Marilyn M. Olmstead'
'Alan L. Balch'
_publ_section_title
;
 Isolation and Crystallographic Identification of Four Isomers of Sm@C90
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6299
_journal_page_last               6306
_journal_paper_doi               10.1021/ja111465n
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'Sm C90, C36 H44 N4 Ni, 2(C7 H8)'
_chemical_formula_sum            'C140 H60 N4 Ni Sm'
_chemical_formula_weight         2006.98
_chemical_name_common            Sm@C2(42)-C90.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                 94.921(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.274(7)
_cell_length_b                   15.378(4)
_cell_length_c                   20.749(6)
_cell_measurement_temperature    120(2)
_cell_volume                     8035(4)
_computing_cell_refinement       'Rigaku CrystalClear'
_computing_data_collection       'Rigaku CrystalClear (Rigaku, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Si double crystal'
_diffrn_radiation_source         'Diamond Light Source Ltd, Beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0201
_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       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            112853
_diffrn_reflns_theta_full        29.48
_diffrn_reflns_theta_max         29.48
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4072
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1152
_refine_ls_number_reflns         12317
_refine_ls_number_restraints     1008
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1036P)²+15.8290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                11258
_reflns_number_total             12317
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja111465n_si_002.cif
_cod_data_source_block           mn1925
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4106024
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 0.27724(6) 0.41574(9) 0.73839(6) 0.0480(6) Uani 0.1117(8) 1 d P . .
Sm2 Sm 0.36492(10) 0.44122(19) 0.88319(9) 0.0519(9) Uani 0.1175(15) 1 d P . .
Sm3 Sm 0.30846(11) 0.37462(13) 0.76775(13) 0.0449(10) Uani 0.0652(9) 1 d P . .
Sm4 Sm 0.38006(16) 0.4768(4) 0.8668(3) 0.0498(16) Uani 0.0447(13) 1 d P . .
Sm5 Sm 0.3670(3) 0.4060(5) 0.8429(4) 0.054(3) Uiso 0.0232(10) 1 d P . .
Sm6 Sm 0.25391(11) 0.4842(2) 0.72698(15) 0.0377(11) Uiso 0.0412(7) 1 d P . .
Sm7 Sm 0.33995(13) 0.3834(2) 0.85765(16) 0.0522(11) Uiso 0.0559(9) 1 d P . .
Sm8 Sm 0.2446(3) 0.4513(5) 0.7478(4) 0.039(3) Uiso 0.0198(9) 1 d P . .
Sm9 Sm 0.3407(6) 0.3764(9) 0.7968(7) 0.078(5) Uiso 0.0207(11) 1 d P . .
C1 C 0.3845(4) 0.3355(6) 0.9784(4) 0.081(2) Uani 0.50 1 d PDU . -1
C2 C 0.3907(5) 0.4234(8) 1.0056(5) 0.087(3) Uani 0.50 1 d PDU . -1
C3 C 0.4269(4) 0.4781(7) 0.9870(4) 0.081(3) Uani 0.50 1 d PDU . -1
C4 C 0.4591(3) 0.4529(6) 0.9420(4) 0.081(2) Uani 0.50 1 d PDU . -1
C5 C 0.4535(4) 0.3666(6) 0.9133(5) 0.072(3) Uani 0.50 1 d PDU . -1
C6 C 0.4155(4) 0.3086(7) 0.9310(4) 0.063(2) Uani 0.50 1 d PDU . -1
C7 C 0.3944(6) 0.2486(11) 0.8826(5) 0.057(3) Uani 0.50 1 d PDU . -1
C8 C 0.3407(5) 0.2179(7) 0.8781(4) 0.062(2) Uani 0.50 1 d PDU . -1
C9 C 0.3092(5) 0.2501(7) 0.9233(4) 0.066(2) Uani 0.50 1 d PDU . -1
C10 C 0.3294(5) 0.3116(7) 0.9768(6) 0.093(2) Uani 0.50 1 d PDU . -1
C11 C 0.3060(5) 0.3827(7) 0.9987(4) 0.102(3) Uani 0.50 1 d PDU . -1
C12 C 0.3426(6) 0.4526(9) 1.0222(7) 0.102(4) Uani 0.50 1 d PDU . -1
C13 C 0.3278(6) 0.5370(9) 1.0148(6) 0.106(4) Uani 0.50 1 d PDU . -1
C14 C 0.3601(5) 0.6019(8) 1.0057(5) 0.107(3) Uani 0.50 1 d PDU . -1
C15 C 0.4111(4) 0.5696(7) 0.9898(5) 0.088(3) Uani 0.50 1 d PDU . -1
C16 C 0.4292(3) 0.6333(7) 0.9464(4) 0.076(2) Uani 0.50 1 d PDU . -1
C17 C 0.4603(4) 0.6063(7) 0.8965(5) 0.071(3) Uani 0.50 1 d PDU . -1
C18 C 0.4748(2) 0.5133(7) 0.8956(4) 0.078(3) Uani 0.50 1 d PDU . -1
C19 C 0.4756(2) 0.4700(5) 0.8368(4) 0.079(2) Uani 0.50 1 d PDU . -1
C20 C 0.4622(6) 0.3767(7) 0.8478(6) 0.081(3) Uani 0.50 1 d PDU . -1
C21 C 0.4393(3) 0.3250(6) 0.8011(5) 0.072(2) Uani 0.50 1 d PDU . -1
C22 C 0.4101(4) 0.2567(6) 0.8178(5) 0.062(2) Uani 0.50 1 d PDU . -1
C23 C 0.3629(3) 0.2231(4) 0.7741(4) 0.0665(19) Uani 0.50 1 d PDU . -1
C24 C 0.3208(4) 0.2034(6) 0.8124(5) 0.055(2) Uani 0.50 1 d PDU . -1
C25 C 0.2667(6) 0.2207(13) 0.7895(7) 0.059(3) Uani 0.50 1 d PDU . -1
C26 C 0.2362(5) 0.2449(7) 0.8388(5) 0.0468(18) Uani 0.50 1 d PDU . -1
C27 C 0.2580(4) 0.2628(7) 0.9063(4) 0.059(2) Uani 0.50 1 d PDU . -1
C28 C 0.2361(5) 0.3367(7) 0.9358(4) 0.056(2) Uani 0.50 1 d PDU . -1
C29 C 0.2576(5) 0.3988(7) 0.9742(5) 0.087(3) Uani 0.50 1 d PDU . -1
C30 C 0.2418(4) 0.4926(9) 0.9704(4) 0.094(3) Uani 0.50 1 d PDU . -1
C31 C 0.2737(5) 0.5588(7) 0.9939(5) 0.096(3) Uani 0.50 1 d PDU . -1
C32 C 0.2670(5) 0.6438(6) 0.9700(5) 0.094(3) Uani 0.50 1 d PDU . -1
C33 C 0.3051(5) 0.7123(7) 0.9547(5) 0.093(2) Uani 0.50 1 d PDU . -1
C34 C 0.3477(4) 0.6888(7) 0.9698(5) 0.106(3) Uani 0.50 1 d PDU . -1
C35 C 0.3935(4) 0.7049(7) 0.9338(5) 0.078(3) Uani 0.50 1 d PDU . -1
C36 C 0.3894(6) 0.7459(12) 0.8720(7) 0.071(4) Uani 0.50 1 d PDU . -1
C37 C 0.4210(4) 0.7175(5) 0.8245(5) 0.057(2) Uani 0.50 1 d PDU . -1
C38 C 0.4570(4) 0.6456(6) 0.8375(5) 0.054(2) Uani 0.50 1 d PDU . -1
C39 C 0.45866(18) 0.5906(4) 0.7816(3) 0.0487(13) Uani 0.50 1 d PDU . -1
C40 C 0.4628(2) 0.5049(12) 0.7812(4) 0.079(2) Uani 0.50 1 d PDU . -1
C41 C 0.4329(2) 0.4496(6) 0.7257(3) 0.0647(18) Uani 0.50 1 d PDU . -1
C42 C 0.4278(4) 0.3695(9) 0.7353(6) 0.083(3) Uani 0.50 1 d PDU . -1
C43 C 0.3908(3) 0.3267(4) 0.6970(3) 0.0506(13) Uani 0.50 1 d PDU . -1
C44 C 0.3556(4) 0.2533(6) 0.7157(5) 0.063(2) Uani 0.50 1 d PDU . -1
C45 C 0.3026(3) 0.2601(5) 0.6881(4) 0.066(2) Uani 0.50 1 d PDU . -1
C46 C 0.2551(4) 0.2491(6) 0.7231(5) 0.056(2) Uani 0.50 1 d PDU . -1
C47 C 0.2077(4) 0.3011(5) 0.7089(5) 0.056(2) Uani 0.50 1 d PDU . -1
C48 C 0.1745(4) 0.3281(5) 0.7633(5) 0.0584(19) Uani 0.50 1 d PDU . -1
C49 C 0.1922(3) 0.3018(4) 0.8294(4) 0.0522(16) Uani 0.50 1 d PDU . -1
C50 C 0.1912(4) 0.3598(5) 0.8849(5) 0.071(2) Uani 0.50 1 d PDU . -1
C51 C 0.1749(3) 0.4455(5) 0.8791(5) 0.073(2) Uani 0.50 1 d PDU . -1
C52 C 0.2008(3) 0.5119(8) 0.9229(5) 0.080(3) Uani 0.50 1 d PDU . -1
C53 C 0.1944(4) 0.6025(6) 0.8993(6) 0.087(3) Uani 0.50 1 d PDU . -1
C54 C 0.2256(6) 0.6667(10) 0.9190(8) 0.100(4) Uani 0.50 1 d PDU . -1
C55 C 0.2449(5) 0.7390(8) 0.8815(7) 0.092(4) Uani 0.50 1 d PDU . -1
C56 C 0.2979(5) 0.7627(6) 0.8969(6) 0.085(3) Uani 0.50 1 d PDU . -1
C57 C 0.3380(4) 0.7791(7) 0.8527(6) 0.063(3) Uani 0.50 1 d PDU . -1
C58 C 0.3174(4) 0.7840(7) 0.7883(6) 0.064(3) Uani 0.50 1 d PDU . -1
C59 C 0.3491(4) 0.7574(7) 0.7412(5) 0.065(2) Uani 0.50 1 d PDU . -1
C60 C 0.4002(2) 0.7229(3) 0.7583(3) 0.0499(14) Uani 0.50 1 d PDU . -1
C61 C 0.4225(5) 0.6440(5) 0.7305(6) 0.073(3) Uani 0.50 1 d PDU . -1
C62 C 0.3974(4) 0.5986(5) 0.6812(4) 0.083(2) Uani 0.50 1 d PDU . -1
C63 C 0.4045(2) 0.5000 0.6807(2) 0.0572(14) Uani 1 2 d SDU . -1
C64 C 0.3596(3) 0.4585(6) 0.6377(3) 0.076(2) Uani 0.50 1 d PDU . -1
C65 C 0.3547(4) 0.3714(8) 0.6487(7) 0.072(3) Uani 0.50 1 d PDU . -1
C66 C 0.3045(3) 0.3241(5) 0.6411(4) 0.070(2) Uani 0.50 1 d PDU . -1
C67 C 0.2612(5) 0.3711(8) 0.6240(8) 0.075(3) Uani 0.50 1 d PDU . -1
C68 C 0.2110(3) 0.3547(4) 0.6527(4) 0.0618(17) Uani 0.50 1 d PDU . -1
C69 C 0.1820(3) 0.4372(5) 0.6479(4) 0.066(2) Uani 0.50 1 d PDU . -1
C70 C 0.1497(6) 0.4592(8) 0.6981(5) 0.065(3) Uani 0.50 1 d PDU . -1
C71 C 0.1487(2) 0.4081(4) 0.7568(4) 0.0551(16) Uani 0.50 1 d PDU . -1
C72 C 0.1484(4) 0.4642(6) 0.8166(5) 0.069(2) Uani 0.50 1 d PDU . -1
C73 C 0.1459(5) 0.5584(8) 0.7902(6) 0.092(3) Uani 0.50 1 d PDU . -1
C74 C 0.1689(3) 0.6221(5) 0.8360(6) 0.093(3) Uani 0.50 1 d PDU . -1
C75 C 0.1840(4) 0.6890(6) 0.7927(7) 0.081(3) Uani 0.50 1 d PDU . -1
C76 C 0.2267(6) 0.7474(10) 0.8222(6) 0.075(3) Uani 0.50 1 d PDU . -1
C77 C 0.2606(5) 0.7739(13) 0.7730(7) 0.063(3) Uani 0.50 1 d PDU . -1
C78 C 0.2364(4) 0.7381(7) 0.7138(6) 0.068(3) Uani 0.50 1 d PDU . -1
C79 C 0.2718(3) 0.7135(4) 0.6669(4) 0.0633(17) Uani 0.50 1 d PDU . -1
C80 C 0.3277(4) 0.7188(4) 0.6805(4) 0.0566(16) Uani 0.50 1 d PDU . -1
C81 C 0.3531(4) 0.6460(6) 0.6507(7) 0.059(3) Uani 0.50 1 d PDU . -1
C82 C 0.3079(4) 0.5912(4) 0.6161(3) 0.077(2) Uani 0.50 1 d PDU . -1
C83 C 0.3135(3) 0.5021(11) 0.6086(3) 0.083(2) Uani 1 2 d SDU . -1
C84 C 0.2631(3) 0.4628(6) 0.6014(3) 0.074(2) Uani 0.50 1 d PDU . -1
C85 C 0.2123(2) 0.5013(10) 0.6149(2) 0.0711(15) Uani 1 2 d SDU . -1
C86 C 0.2111(4) 0.5925(7) 0.6308(4) 0.079(2) Uani 0.50 1 d PDU . -1
C87 C 0.2581(5) 0.6403(7) 0.6236(8) 0.063(3) Uani 0.50 1 d PDU . -1
C88 C 0.1505(6) 0.5543(9) 0.7174(6) 0.081(3) Uani 0.50 1 d PDU . -1
C89 C 0.1770(3) 0.6172(6) 0.6785(5) 0.076(2) Uani 0.50 1 d PDU . -1
C90 C 0.1875(4) 0.6876(8) 0.7221(6) 0.077(3) Uani 0.50 1 d PDU . -1
Ni1 Ni 0.481045(11) 0.5000 0.580105(15) 0.01659(10) Uani 1 2 d S . .
N1 N 0.53748(8) 0.5000 0.65067(11) 0.0193(4) Uani 1 2 d S . .
N2 N 0.48005(5) 0.37254(10) 0.58130(7) 0.0194(3) Uani 1 1 d . . .
N3 N 0.42327(8) 0.5000 0.51118(11) 0.0191(4) Uani 1 2 d S . .
C95 C 0.60029(7) 0.45578(12) 0.73311(9) 0.0231(3) Uani 1 1 d . . .
C96 C 0.56149(7) 0.42942(12) 0.68171(9) 0.0209(3) Uani 1 1 d . . .
C97 C 0.55015(7) 0.34387(12) 0.66713(9) 0.0226(3) Uani 1 1 d . . .
H97 H 0.5702 0.3003 0.6907 0.027 Uiso 1 1 calc R . .
C98 C 0.51144(7) 0.31761(11) 0.62041(9) 0.0210(3) Uani 1 1 d . . .
C99 C 0.49851(7) 0.22748(12) 0.60720(10) 0.0240(3) Uani 1 1 d . . .
C100 C 0.45852(7) 0.22757(12) 0.55878(10) 0.0239(3) Uani 1 1 d . . .
C101 C 0.44773(7) 0.31774(11) 0.54328(9) 0.0207(3) Uani 1 1 d . . .
C102 C 0.40924(7) 0.34406(12) 0.49645(9) 0.0216(3) Uani 1 1 d . . .
H102 H 0.3897 0.3005 0.4723 0.026 Uiso 1 1 calc R . .
C103 C 0.39742(6) 0.42932(12) 0.48249(9) 0.0204(3) Uani 1 1 d . . .
C104 C 0.35470(7) 0.45607(12) 0.43572(9) 0.0222(3) Uani 1 1 d . . .
C105 C 0.63144(8) 0.39550(13) 0.77841(10) 0.0276(4) Uani 1 1 d . . .
H10A H 0.6624 0.4271 0.7993 0.033 Uiso 1 1 calc R . .
H10B H 0.6450 0.3468 0.7533 0.033 Uiso 1 1 calc R . .
C106 C 0.59872(9) 0.35861(16) 0.83085(11) 0.0355(5) Uani 1 1 d . . .
H10C H 0.6218 0.3240 0.8614 0.053 Uiso 1 1 calc R . .
H10D H 0.5703 0.3217 0.8108 0.053 Uiso 1 1 calc R . .
H10E H 0.5832 0.4065 0.8540 0.053 Uiso 1 1 calc R . .
C107 C 0.52461(8) 0.15159(13) 0.64243(11) 0.0300(4) Uani 1 1 d . . .
H10F H 0.5634 0.1619 0.6483 0.036 Uiso 1 1 calc R . .
H10G H 0.5186 0.0987 0.6156 0.036 Uiso 1 1 calc R . .
C108 C 0.50410(12) 0.13565(18) 0.70833(14) 0.0459(6) Uani 1 1 d . . .
H10H H 0.5235 0.0870 0.7297 0.069 Uiso 1 1 calc R . .
H10I H 0.4662 0.1216 0.7027 0.069 Uiso 1 1 calc R . .
H10J H 0.5094 0.1881 0.7350 0.069 Uiso 1 1 calc R . .
C109 C 0.42932(8) 0.15197(13) 0.52685(11) 0.0302(4) Uani 1 1 d . . .
H10K H 0.4504 0.0984 0.5358 0.036 Uiso 1 1 calc R . .
H10L H 0.4260 0.1612 0.4795 0.036 Uiso 1 1 calc R . .
C110 C 0.37403(10) 0.13886(17) 0.54967(14) 0.0422(5) Uani 1 1 d . . .
H11A H 0.3572 0.0882 0.5278 0.063 Uiso 1 1 calc R . .
H11B H 0.3524 0.1907 0.5394 0.063 Uiso 1 1 calc R . .
H11C H 0.3770 0.1292 0.5965 0.063 Uiso 1 1 calc R . .
C111 C 0.31630(7) 0.39514(14) 0.40009(10) 0.0271(4) Uani 1 1 d . . .
H11D H 0.3357 0.3434 0.3862 0.033 Uiso 1 1 calc R . .
H11E H 0.2998 0.4244 0.3608 0.033 Uiso 1 1 calc R . .
C112 C 0.27264(9) 0.36616(17) 0.44239(12) 0.0373(5) Uani 1 1 d . . .
H11F H 0.2473 0.3287 0.4171 0.056 Uiso 1 1 calc R . .
H11G H 0.2541 0.4174 0.4573 0.056 Uiso 1 1 calc R . .
H11H H 0.2886 0.3338 0.4798 0.056 Uiso 1 1 calc R . .
C113 C 0.0448(2) 0.5525(4) 0.9256(3) 0.0504(14) Uani 0.50 1 d P A -1
C114 C 0.0196(2) 0.497(3) 0.8803(3) 0.065(2) Uani 0.50 1 d P A -1
H114 H 0.0003 0.5212 0.8432 0.078 Uiso 0.50 1 calc PR A -1
C115 C 0.0220(4) 0.4065(7) 0.8878(4) 0.075(2) Uani 0.50 1 d P A -1
H115 H 0.0043 0.3700 0.8560 0.090 Uiso 0.50 1 calc PR A -1
C116 C 0.0494(5) 0.3708(7) 0.9404(5) 0.065(2) Uani 0.50 1 d P A -1
H116 H 0.0511 0.3095 0.9456 0.078 Uiso 0.50 1 calc PR A -1
C117 C 0.0749(3) 0.4253(6) 0.9864(4) 0.0585(16) Uani 0.50 1 d P A -1
H117 H 0.0942 0.4012 1.0235 0.070 Uiso 0.50 1 calc PR A -1
C118 C 0.0724(2) 0.5153(4) 0.9786(3) 0.045(2) Uani 0.50 1 d P A -1
H118 H 0.0901 0.5517 1.0106 0.054 Uiso 0.50 1 calc PR A -1
C119 C 0.0425(5) 0.6517(7) 0.9182(6) 0.067(3) Uani 0.50 1 d P A -1
H11I H 0.0201 0.6761 0.9500 0.101 Uiso 0.50 1 calc PR A -1
H11J H 0.0276 0.6666 0.8745 0.101 Uiso 0.50 1 calc PR A -1
H11K H 0.0785 0.6757 0.9255 0.101 Uiso 0.50 1 calc PR A -1
C120 C 0.31111(13) 0.0053(7) 0.81115(16) 0.0300(13) Uiso 0.25 1 d PG B -2
C121 C 0.28561(12) 0.0047(14) 0.74871(18) 0.0346(17) Uiso 0.25 1 d PG B -2
H121 H 0.2483 0.0078 0.7425 0.041 Uiso 0.25 1 d PG B -2
C122 C 0.31466(15) -0.0006(16) 0.69534(14) 0.0367(14) Uiso 0.25 1 d PG B -2
H122 H 0.2973 -0.0011 0.6527 0.044 Uiso 0.25 1 d PG B -2
C123 C 0.36925(15) -0.0053(12) 0.70443(17) 0.0364(17) Uiso 0.25 1 d PG B -2
H123 H 0.3891 -0.0089 0.6680 0.044 Uiso 0.25 1 d PG B -2
C124 C 0.39475(11) -0.0047(15) 0.76688(19) 0.0372(17) Uiso 0.25 1 d PG B -2
H124 H 0.4320 -0.0078 0.7731 0.045 Uiso 0.25 1 d PG B -2
C125 C 0.36564(12) 0.0006(13) 0.82023(15) 0.0332(12) Uiso 0.25 1 d PG B -2
H125 H 0.3830 0.0011 0.8629 0.040 Uiso 0.25 1 d PG B -2
C126 C 0.28027(19) -0.0085(10) 0.8729(2) 0.0362(19) Uiso 0.25 1 d PG B -2
H12A H 0.3050 -0.0058 0.9121 0.054 Uiso 0.25 1 d PG B -2
H12B H 0.2629 -0.0657 0.8704 0.054 Uiso 0.25 1 d PG B -2
H12C H 0.2537 0.0376 0.8746 0.054 Uiso 0.25 1 d PG B -2
C127 C 0.32338(11) -0.0010(7) 0.75141(13) 0.0294(11) Uiso 0.25 1 d PG C -3
C128 C 0.37140(10) -0.0037(10) 0.78913(16) 0.0287(13) Uiso 0.25 1 d PG C -3
H128 H 0.4033 -0.0040 0.7689 0.034 Uiso 0.25 1 d PG C -3
C129 C 0.37280(12) -0.0061(11) 0.85646(15) 0.0324(16) Uiso 0.25 1 d PG C -3
H129 H 0.4056 -0.0080 0.8822 0.039 Uiso 0.25 1 d PG C -3
C130 C 0.32615(15) -0.0057(11) 0.88605(13) 0.0334(16) Uiso 0.25 1 d PG C -3
H130 H 0.3271 -0.0073 0.9321 0.040 Uiso 0.25 1 d PG C -3
C131 C 0.27811(12) -0.0030(18) 0.84833(17) 0.0290(14) Uiso 0.25 1 d PG C -3
H131 H 0.2463 -0.0027 0.8686 0.035 Uiso 0.25 1 d PG C -3
C132 C 0.27676(10) -0.0006(15) 0.78102(16) 0.0303(11) Uiso 0.25 1 d PG C -3
H132 H 0.2439 0.0013 0.7552 0.036 Uiso 0.25 1 d PG C -3
C133 C 0.32195(19) 0.0088(9) 0.67635(13) 0.0302(17) Uiso 0.25 1 d PG C -3
H13A H 0.2853 0.0096 0.6573 0.045 Uiso 0.25 1 d PG C -3
H13B H 0.3404 -0.0406 0.6586 0.045 Uiso 0.25 1 d PG C -3
H13C H 0.3392 0.0635 0.6659 0.045 Uiso 0.25 1 d PG C -3
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 -0.2637 3.2800 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2326 1.0569 '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
C67 Sm1 C79 37.4(4) . 6_565
C67 Sm1 C68 34.3(3) . .
C79 Sm1 C68 43.8(3) 6_565 .
C67 Sm1 C47 61.3(4) . .
C79 Sm1 C47 45.1(3) 6_565 .
C68 Sm1 C47 33.1(3) . .
C67 Sm1 C87 4.1(4) . 6_565
C79 Sm1 C87 33.9(3) 6_565 6_565
C68 Sm1 C87 31.7(4) . 6_565
C47 Sm1 C87 57.6(3) . 6_565
C67 Sm1 Sm1 106.1(3) . 6_565
C79 Sm1 Sm1 143.4(2) 6_565 6_565
C68 Sm1 Sm1 111.90(17) . 6_565
C47 Sm1 Sm1 134.2(2) . 6_565
C87 Sm1 Sm1 109.8(2) 6_565 6_565
C16 Sm2 C15 35.2(3) 6_565 6_565
C16 Sm2 Sm5 128.7(3) 6_565 6_565
C15 Sm2 Sm5 110.4(3) 6_565 6_565
C16 Sm2 C17 33.9(3) 6_565 6_565
C15 Sm2 C17 59.7(4) 6_565 6_565
C16 Sm2 C5 22.1(3) 6_565 .
C15 Sm2 C5 53.0(4) 6_565 .
C17 Sm2 C5 13.1(3) 6_565 .
C16 Sm2 C35 33.8(3) 6_565 6_565
C15 Sm2 C35 57.8(4) 6_565 6_565
C17 Sm2 C35 57.7(3) 6_565 6_565
C5 Sm2 C35 44.9(3) . 6_565
C59 Sm3 C80 35.6(3) 6_565 6_565
C59 Sm3 C45 38.3(3) 6_565 .
C80 Sm3 C45 17.7(2) 6_565 .
C59 Sm3 C58 32.9(3) 6_565 6_565
C80 Sm3 C58 61.2(3) 6_565 6_565
C45 Sm3 C58 53.1(4) . 6_565
C59 Sm3 C46 58.6(3) 6_565 .
C80 Sm3 C46 52.5(3) 6_565 .
C45 Sm3 C46 34.7(3) . .
C58 Sm3 C46 48.7(4) 6_565 .
C59 Sm3 C44 13.5(3) 6_565 .
C80 Sm3 C44 24.9(3) 6_565 .
C45 Sm3 C44 33.4(2) . .
C58 Sm3 C44 45.8(3) 6_565 .
C46 Sm3 C44 61.6(3) . .
C18 Sm4 C17 35.4(3) 6_565 6_565
C18 Sm4 C4 28.3(3) 6_565 .
C17 Sm4 C4 31.2(4) 6_565 .
C18 Sm4 C18 9.5(5) 6_565 .
C17 Sm4 C18 44.9(4) 6_565 .
C4 Sm4 C18 33.4(3) . .
C37 Sm5 C38 34.9(3) 6_565 6_565
C37 Sm5 C21 22.8(3) 6_565 .
C38 Sm5 C21 22.7(3) 6_565 .
C37 Sm5 C20 44.4(3) 6_565 .
C38 Sm5 C20 9.9(4) 6_565 .
C21 Sm5 C20 32.0(3) . .
C37 Sm5 C36 33.3(4) 6_565 6_565
C38 Sm5 C36 60.3(4) 6_565 6_565
C21 Sm5 C36 55.8(5) . 6_565
C20 Sm5 C36 67.0(5) . 6_565
C69 Sm6 C85 34.3(3) . .
C69 Sm6 C86 22.4(3) . 6_565
C85 Sm6 C86 34.7(5) . 6_565
C69 Sm6 C89 23.9(3) . 6_565
C85 Sm6 C89 57.6(4) . 6_565
C86 Sm6 C89 32.1(4) 6_565 6_565
C69 Sm6 C69 44.4(4) . 6_565
C85 Sm6 C69 32.2(4) . 6_565
C86 Sm6 C69 59.2(3) 6_565 6_565
C89 Sm6 C69 65.5(3) 6_565 6_565
C69 Sm6 C84 55.2(3) . .
C85 Sm6 C84 32.9(2) . .
C86 Sm6 C84 38.9(3) 6_565 .
C89 Sm6 C84 71.0(3) 6_565 .
C69 Sm6 C84 63.9(3) 6_565 .
C36 Sm7 C35 34.8(3) 6_565 6_565
C36 Sm7 C57 33.9(4) 6_565 6_565
C35 Sm7 C57 58.1(4) 6_565 6_565
C36 Sm7 C7 4.7(5) 6_565 .
C35 Sm7 C7 30.1(4) 6_565 .
C57 Sm7 C7 36.3(4) 6_565 .
C36 Sm7 C34 61.4(4) 6_565 6_565
C35 Sm7 C34 33.7(3) 6_565 6_565
C57 Sm7 C34 66.8(4) 6_565 6_565
C7 Sm7 C34 57.3(4) . 6_565
C36 Sm7 C8 31.8(5) 6_565 .
C35 Sm7 C8 48.7(4) 6_565 .
C57 Sm7 C8 11.8(3) 6_565 .
C7 Sm7 C8 32.6(3) . .
C34 Sm7 C8 55.0(4) 6_565 .
C89 Sm8 C88 35.4(4) 6_565 6_565
C89 Sm8 C69 25.0(3) 6_565 .
C88 Sm8 C69 40.7(4) 6_565 .
C89 Sm8 C70 33.8(4) 6_565 .
C88 Sm8 C70 10.1(5) 6_565 .
C69 Sm8 C70 32.7(3) . .
C89 Sm8 C71 44.6(4) 6_565 .
C88 Sm8 C71 23.3(4) 6_565 .
C69 Sm8 C71 59.9(3) . .
C70 Sm8 C71 33.3(3) . .
C89 Sm8 C68 26.3(3) 6_565 .
C88 Sm8 C68 61.4(4) 6_565 .
C69 Sm8 C68 33.6(2) . .
C70 Sm8 C68 58.2(3) . .
C71 Sm8 C68 69.4(3) . .
C60 Sm9 C23 31.6(3) 6_565 .
C59 Sm9 C23 18.8(3) 6_565 .
C60 Sm9 C37 34.1(3) 6_565 6_565
C59 Sm9 C37 60.7(4) 6_565 6_565
C23 Sm9 C37 46.1(4) . 6_565
C60 Sm9 C58 59.5(4) 6_565 6_565
C59 Sm9 C58 32.3(4) 6_565 6_565
C23 Sm9 C58 28.0(4) . 6_565
C37 Sm9 C58 68.7(4) 6_565 6_565
C60 Sm9 C22 29.8(3) 6_565 .
C59 Sm9 C22 50.9(4) 6_565 .
C23 Sm9 C22 35.2(3) . .
C37 Sm9 C22 11.2(2) 6_565 .
C58 Sm9 C22 57.5(4) 6_565 .
C6 C1 C10 121.2(9) . .
C6 C1 C2 120.2(10) . .
C10 C1 C2 108.4(9) . .
C6 C1 Sm2 74.0(5) . .
C10 C1 Sm2 91.2(7) . .
C2 C1 Sm2 73.8(5) . .
C6 C1 Sm7 69.1(5) . .
C10 C1 Sm7 74.2(7) . .
C2 C1 Sm7 97.2(5) . .
C6 C1 Sm5 59.1(5) . .
C10 C1 Sm5 90.4(7) . .
C2 C1 Sm5 91.7(6) . .
C3 C2 C12 121.2(12) . .
C3 C2 C1 121.7(11) . .
C12 C2 C1 109.3(10) . .
C3 C2 Sm2 76.6(6) . .
C12 C2 Sm2 93.4(8) . .
C1 C2 Sm2 73.1(5) . .
C3 C2 Sm4 63.4(5) . .
C12 C2 Sm4 98.3(8) . .
C1 C2 Sm4 83.3(5) . .
C2 C3 C4 119.6(10) . .
C2 C3 C15 113.5(10) . .
C4 C3 C15 119.1(10) . .
C2 C3 Sm2 73.8(5) . .
C4 C3 Sm2 73.9(4) . .
C15 C3 Sm2 95.4(6) . .
C2 C3 Sm4 90.3(6) . .
C4 C3 Sm4 66.2(4) . .
C15 C3 Sm4 86.7(6) . .
C2 C3 Sm4 99.7(6) . 6_565
C4 C3 Sm4 71.5(5) . 6_565
C15 C3 Sm4 72.3(6) . 6_565
C2 C3 Sm2 98.5(6) . 6_565
C4 C3 Sm2 85.8(5) . 6_565
C15 C3 Sm2 58.3(5) . 6_565
C3 C4 C18 120.2(9) . .
C3 C4 C5 120.1(9) . .
C18 C4 C5 110.0(8) . .
C3 C4 Sm4 83.7(5) . .
C18 C4 Sm4 74.3(4) . .
C5 C4 Sm4 80.3(4) . .
C3 C4 Sm2 76.1(4) . .
C18 C4 Sm2 91.4(4) . .
C5 C4 Sm2 72.0(4) . .
C3 C4 Sm4 79.7(5) . 6_565
C18 C4 Sm4 64.8(4) . 6_565
C5 C4 Sm4 95.1(5) . 6_565
C3 C4 Sm2 68.1(5) . 6_565
C18 C4 Sm2 68.4(4) . 6_565
C5 C4 Sm2 106.1(4) . 6_565
C3 C4 Sm5 93.6(5) . .
C18 C4 Sm5 86.5(4) . .
C5 C4 Sm5 57.9(4) . .
C6 C5 C20 119.8(9) . .
C6 C5 C4 121.6(10) . .
C20 C5 C4 106.1(9) . .
C6 C5 Sm2 74.8(5) . .
C20 C5 Sm2 85.3(7) . .
C4 C5 Sm2 75.1(4) . .
C6 C5 Sm5 74.2(5) . .
C20 C5 Sm5 67.8(7) . .
C4 C5 Sm5 93.8(5) . .
C6 C5 Sm4 91.6(6) . .
C20 C5 Sm4 74.8(7) . .
C4 C5 Sm4 66.7(4) . .
C6 C5 Sm7 59.7(5) . .
C20 C5 Sm7 80.9(7) . .
C4 C5 Sm7 97.7(5) . .
C1 C6 C5 116.6(10) . .
C1 C6 C7 119.7(11) . .
C5 C6 C7 117.1(10) . .
C1 C6 Sm2 75.0(5) . .
C5 C6 Sm2 73.7(5) . .
C7 C6 Sm2 95.6(8) . .
C1 C6 Sm5 93.8(5) . .
C5 C6 Sm5 74.8(5) . .
C7 C6 Sm5 75.7(8) . .
C1 C6 Sm7 81.4(5) . .
C5 C6 Sm7 93.0(6) . .
C7 C6 Sm7 70.4(7) . .
C1 C6 Sm4 83.8(5) . .
C5 C6 Sm4 61.1(5) . .
C7 C6 Sm4 99.5(8) . .
C8 C7 C6 123.5(11) . .
C8 C7 C22 107.7(9) . .
C6 C7 C22 118.9(12) . .
C8 C7 Sm7 76.1(8) . .
C6 C7 Sm7 77.1(8) . .
C22 C7 Sm7 85.8(8) . .
C8 C7 Sm5 93.5(8) . .
C6 C7 Sm5 72.5(8) . .
C22 C7 Sm5 73.4(8) . .
C8 C7 Sm9 78.1(7) . .
C6 C7 Sm9 96.9(9) . .
C22 C7 Sm9 61.4(7) . .
C8 C7 Sm2 95.2(8) . .
C6 C7 Sm2 56.5(7) . .
C22 C7 Sm2 90.4(8) . .
C9 C8 C24 122.1(10) . .
C9 C8 C7 115.9(11) . .
C24 C8 C7 111.6(8) . .
C9 C8 Sm7 76.1(6) . .
C24 C8 Sm7 90.0(5) . .
C7 C8 Sm7 71.3(8) . .
C9 C8 Sm9 96.9(7) . .
C24 C8 Sm9 66.6(6) . .
C7 C8 Sm9 73.7(8) . .
C9 C8 Sm5 88.4(7) . .
C24 C8 Sm5 89.2(5) . .
C7 C8 Sm5 58.8(8) . .
C27 C9 C8 118.7(9) . .
C27 C9 C10 111.3(10) . .
C8 C9 C10 123.2(11) . .
C27 C9 Sm7 94.2(6) . .
C8 C9 Sm7 73.2(6) . .
C10 C9 Sm7 78.2(7) . .
C11 C10 C1 103.8(9) . .
C11 C10 C9 128.8(12) . .
C1 C10 C9 116.2(9) . .
C11 C10 Sm7 93.3(8) . .
C1 C10 Sm7 75.5(6) . .
C9 C10 Sm7 69.1(6) . .
C11 C10 Sm2 80.9(7) . .
C1 C10 Sm2 59.9(6) . .
C9 C10 Sm2 92.4(7) . .
C29 C11 C10 116.7(12) . .
C29 C11 C12 122.0(11) . .
C10 C11 C12 115.1(11) . .
C29 C11 Sm2 98.1(6) . .
C10 C11 Sm2 73.5(7) . .
C12 C11 Sm2 73.3(7) . .
C13 C12 C2 121.8(16) . .
C13 C12 C11 120.1(12) . .
C2 C12 C11 102.9(10) . .
C13 C12 Sm2 91.1(12) . .
C2 C12 Sm2 59.5(7) . .
C11 C12 Sm2 78.6(6) . .
C14 C13 C12 125.1(17) . .
C14 C13 C31 111.5(12) . .
C12 C13 C31 120.2(13) . .
C14 C13 Sm2 62.3(6) . 6_565
C12 C13 Sm2 96.1(13) . 6_565
C31 C13 Sm2 93.7(7) . 6_565
C13 C14 C15 110.4(13) . .
C13 C14 C34 128.5(13) . .
C15 C14 C34 109.5(9) . .
C13 C14 Sm2 91.6(8) . 6_565
C15 C14 Sm2 65.0(5) . 6_565
C34 C14 Sm2 77.2(5) . 6_565
C16 C15 C14 104.4(9) . .
C16 C15 C3 121.9(9) . .
C14 C15 C3 126.2(11) . .
C16 C15 Sm2 68.1(5) . 6_565
C14 C15 Sm2 82.2(6) . 6_565
C3 C15 Sm2 90.6(5) . 6_565
C16 C15 Sm4 70.7(5) . 6_565
C14 C15 Sm4 96.6(6) . 6_565
C3 C15 Sm4 76.6(5) . 6_565
C16 C15 Sm4 82.1(5) . .
C14 C15 Sm4 100.8(6) . .
C3 C15 Sm4 63.8(5) . .
C17 C16 C15 119.1(9) . .
C17 C16 C35 118.2(10) . .
C15 C16 C35 114.2(8) . .
C17 C16 Sm2 81.2(5) . 6_565
C15 C16 Sm2 76.7(5) . 6_565
C35 C16 Sm2 82.9(5) . 6_565
C17 C16 Sm4 67.0(5) . 6_565
C15 C16 Sm4 78.1(5) . 6_565
C35 C16 Sm4 97.2(6) . 6_565
C17 C16 Sm5 70.4(5) . 6_565
C15 C16 Sm5 99.0(6) . 6_565
C35 C16 Sm5 72.7(5) . 6_565
C17 C16 Sm7 87.6(6) . 6_565
C15 C16 Sm7 93.9(5) . 6_565
C35 C16 Sm7 59.4(5) . 6_565
C38 C17 C16 122.2(10) . .
C38 C17 C18 114.6(7) . .
C16 C17 C18 116.5(10) . .
C38 C17 Sm4 91.2(6) . 6_565
C16 C17 Sm4 80.5(5) . 6_565
C18 C17 Sm4 72.0(5) . 6_565
C38 C17 Sm2 92.7(7) . 6_565
C16 C17 Sm2 65.0(5) . 6_565
C18 C17 Sm2 87.4(5) . 6_565
C38 C17 Sm5 69.8(7) . 6_565
C16 C17 Sm5 77.7(6) . 6_565
C18 C17 Sm5 98.4(5) . 6_565
C38 C17 Sm4 97.4(6) . .
C16 C17 Sm4 86.2(6) . .
C18 C17 Sm4 59.8(4) . .
C19 C18 C4 107.9(9) . .
C19 C18 C17 119.8(8) . .
C4 C18 C17 122.8(8) . .
C19 C18 Sm4 84.4(4) . 6_565
C4 C18 Sm4 83.2(4) . 6_565
C17 C18 Sm4 72.6(5) . 6_565
C19 C18 Sm4 76.5(4) . .
C4 C18 Sm4 72.3(4) . .
C17 C18 Sm4 89.3(5) . .
C19 C18 Sm2 97.2(4) . 6_565
C4 C18 Sm2 84.0(4) . 6_565
C17 C18 Sm2 61.5(4) . 6_565
C19 C18 Sm2 80.2(4) . .
C4 C18 Sm2 60.2(3) . .
C17 C18 Sm2 97.5(5) . .
C40 C19 C18 124.3(10) . .
C40 C19 C20 119.6(10) . .
C18 C19 C20 107.7(9) . .
C40 C19 Sm4 91.7(4) . .
C18 C19 Sm4 71.4(4) . .
C20 C19 Sm4 76.7(6) . .
C40 C19 Sm4 85.3(4) . 6_565
C18 C19 Sm4 64.4(3) . 6_565
C20 C19 Sm4 92.1(6) . 6_565
C40 C19 Sm5 90.8(5) . .
C18 C19 Sm5 92.2(5) . .
C20 C19 Sm5 56.3(6) . .
C40 C19 Sm2 100.1(4) . .
C18 C19 Sm2 73.2(4) . .
C20 C19 Sm2 65.7(6) . .
C21 C20 C5 122.7(11) . .
C21 C20 C19 123.1(11) . .
C5 C20 C19 108.1(9) . .
C21 C20 Sm5 73.6(7) . .
C5 C20 Sm5 80.0(8) . .
C19 C20 Sm5 93.0(7) . .
C21 C20 Sm4 99.1(8) . .
C5 C20 Sm4 74.4(7) . .
C19 C20 Sm4 69.8(6) . .
C21 C20 Sm2 93.8(8) . .
C5 C20 Sm2 64.8(6) . .
C19 C20 Sm2 85.2(6) . .
C20 C21 C22 119.2(10) . .
C20 C21 C42 114.5(10) . .
C22 C21 C42 120.7(10) . .
C20 C21 Sm5 74.3(8) . .
C22 C21 Sm5 82.1(6) . .
C42 C21 Sm5 89.9(6) . .
C20 C21 Sm9 101.3(8) . .
C22 C21 Sm9 72.6(6) . .
C42 C21 Sm9 74.2(6) . .
C20 C21 Sm7 82.1(7) . .
C22 C21 Sm7 68.7(5) . .
C42 C21 Sm7 96.5(5) . .
C21 C22 C7 120.5(10) . .
C21 C22 C23 122.1(9) . .
C7 C22 C23 105.1(8) . .
C21 C22 Sm9 77.2(6) . .
C7 C22 Sm9 88.9(8) . .
C23 C22 Sm9 69.7(5) . .
C21 C22 Sm5 67.2(5) . .
C7 C22 Sm5 74.7(8) . .
C23 C22 Sm5 95.6(5) . .
C21 C22 Sm7 84.7(5) . .
C7 C22 Sm7 63.4(7) . .
C23 C22 Sm7 85.9(5) . .
C44 C23 C24 123.1(9) . .
C44 C23 C22 118.4(8) . .
C24 C23 C22 109.2(8) . .
C44 C23 Sm9 79.6(6) . .
C24 C23 Sm9 84.4(6) . .
C22 C23 Sm9 75.1(5) . .
C44 C23 Sm3 67.2(5) . .
C24 C23 Sm3 78.9(5) . .
C22 C23 Sm3 96.1(4) . .
C23 C24 C8 106.3(8) . .
C23 C24 C25 121.1(10) . .
C8 C24 C25 122.3(10) . .
C23 C24 Sm9 64.5(5) . .
C8 C24 Sm9 84.7(6) . .
C25 C24 Sm9 87.7(10) . .
C23 C24 Sm3 71.4(5) . .
C8 C24 Sm3 100.9(6) . .
C25 C24 Sm3 68.9(9) . .
C23 C24 Sm7 82.3(5) . .
C8 C24 Sm7 61.0(5) . .
C25 C24 Sm7 93.2(9) . .
C26 C25 C24 112.5(10) . .
C26 C25 C46 122.8(11) . .
C24 C25 C46 118.7(12) . .
C26 C25 Sm3 98.2(11) . .
C24 C25 Sm3 80.8(9) . .
C46 C25 Sm3 67.7(8) . .
C26 C25 Sm9 97.6(11) . .
C24 C25 Sm9 64.2(8) . .
C46 C25 Sm9 83.3(9) . .
C25 C26 C49 123.1(9) . .
C25 C26 C27 124.1(10) . .
C49 C26 C27 103.8(7) . .
C9 C27 C28 114.2(10) . .
C9 C27 C26 119.9(9) . .
C28 C27 C26 115.2(8) . .
C9 C27 Sm7 59.8(6) . .
C28 C27 Sm7 87.5(7) . .
C26 C27 Sm7 90.5(7) . .
C29 C28 C27 132.5(12) . .
C29 C28 C50 119.3(9) . .
C27 C28 C50 100.5(7) . .
C11 C29 C28 114.7(12) . .
C11 C29 C30 116.1(10) . .
C28 C29 C30 124.5(11) . .
C31 C30 C52 118.3(15) . .
C31 C30 C29 123.6(13) . .
C52 C30 C29 114.8(11) . .
C30 C31 C32 121.3(14) . .
C30 C31 C13 116.9(13) . .
C32 C31 C13 114.0(11) . .
C31 C32 C54 122.4(12) . .
C31 C32 C33 132.7(12) . .
C54 C32 C33 96.4(9) . .
C34 C33 C56 116.6(11) . .
C34 C33 C32 109.2(12) . .
C56 C33 C32 121.9(10) . .
C34 C33 Sm7 71.1(6) . 6_565
C56 C33 Sm7 72.3(6) . 6_565
C32 C33 Sm7 91.8(6) . 6_565
C33 C34 C35 124.9(12) . .
C33 C34 C14 123.1(12) . .
C35 C34 C14 104.9(9) . .
C33 C34 Sm7 83.8(7) . 6_565
C35 C34 Sm7 67.0(5) . 6_565
C14 C34 Sm7 93.4(5) . 6_565
C33 C34 Sm2 104.2(6) . 6_565
C35 C34 Sm2 67.0(5) . 6_565
C14 C34 Sm2 69.5(5) . 6_565
C36 C35 C16 120.0(10) . .
C36 C35 C34 122.7(11) . .
C16 C35 C34 107.0(9) . .
C36 C35 Sm7 70.6(9) . 6_565
C16 C35 Sm7 89.8(5) . 6_565
C34 C35 Sm7 79.3(5) . 6_565
C36 C35 Sm2 91.4(9) . 6_565
C16 C35 Sm2 63.3(5) . 6_565
C34 C35 Sm2 81.6(5) . 6_565
C36 C35 Sm5 69.1(9) . 6_565
C16 C35 Sm5 75.3(5) . 6_565
C34 C35 Sm5 95.5(6) . 6_565
C37 C36 C57 118.6(11) . .
C37 C36 C35 119.8(12) . .
C57 C36 C35 114.0(12) . .
C37 C36 Sm7 88.6(10) . 6_565
C57 C36 Sm7 78.7(9) . 6_565
C35 C36 Sm7 74.7(9) . 6_565
C37 C36 Sm5 70.3(9) . 6_565
C57 C36 Sm5 94.9(10) . 6_565
C35 C36 Sm5 78.3(9) . 6_565
C37 C36 Sm9 68.2(8) . 6_565
C57 C36 Sm9 74.0(8) . 6_565
C35 C36 Sm9 101.9(11) . 6_565
C37 C36 Sm2 83.5(9) . 6_565
C57 C36 Sm2 100.3(10) . 6_565
C35 C36 Sm2 59.8(8) . 6_565
C36 C37 C60 118.4(9) . .
C36 C37 C38 120.0(10) . .
C60 C37 C38 113.5(8) . .
C36 C37 Sm5 76.5(10) . 6_565
C60 C37 Sm5 91.8(5) . 6_565
C38 C37 Sm5 73.8(6) . 6_565
C36 C37 Sm9 80.9(9) . 6_565
C60 C37 Sm9 65.8(5) . 6_565
C38 C37 Sm9 95.0(7) . 6_565
C36 C37 Sm7 60.5(9) . 6_565
C60 C37 Sm7 93.0(5) . 6_565
C38 C37 Sm7 89.6(6) . 6_565
C17 C38 C39 117.3(8) . .
C17 C38 C37 119.8(8) . .
C39 C38 C37 111.3(9) . .
C17 C38 Sm5 78.3(7) . 6_565
C39 C38 Sm5 86.4(5) . 6_565
C37 C38 Sm5 71.3(6) . 6_565
C17 C38 Sm4 59.9(6) . 6_565
C39 C38 Sm4 81.3(5) . 6_565
C37 C38 Sm4 96.7(7) . 6_565
C17 C38 Sm2 59.5(6) . 6_565
C39 C38 Sm2 94.1(5) . 6_565
C37 C38 Sm2 84.5(6) . 6_565
C17 C38 Sm9 100.6(7) . 6_565
C39 C38 Sm9 78.7(5) . 6_565
C37 C38 Sm9 56.5(6) . 6_565
C17 C38 Sm7 78.3(6) . 6_565
C39 C38 Sm7 96.9(5) . 6_565
C37 C38 Sm7 62.3(6) . 6_565
C40 C39 C38 126.8(8) . .
C40 C39 C61 124.0(6) . .
C38 C39 C61 100.4(6) . .
C40 C39 Sm5 95.3(4) . 6_565
C38 C39 Sm5 61.9(5) . 6_565
C61 C39 Sm5 80.6(5) . 6_565
C40 C39 Sm4 73.2(4) . 6_565
C38 C39 Sm4 69.9(5) . 6_565
C61 C39 Sm4 101.8(5) . 6_565
C40 C39 Sm9 104.1(4) . 6_565
C38 C39 Sm9 74.0(5) . 6_565
C61 C39 Sm9 57.9(5) . 6_565
C19 C40 C39 115.1(9) . .
C19 C40 C41 119.9(13) . .
C39 C40 C41 120.7(10) . .
C19 C40 Sm4 68.2(4) . 6_565
C39 C40 Sm4 80.6(4) . 6_565
C41 C40 Sm4 100.2(3) . 6_565
C19 C40 Sm4 61.8(4) . .
C39 C40 Sm4 94.8(4) . .
C41 C40 Sm4 92.4(4) . .
C42 C41 C63 127.5(8) . .
C42 C41 C40 117.6(10) . .
C63 C41 C40 112.6(9) . .
C41 C42 C43 117.5(10) . .
C41 C42 C21 124.4(10) . .
C43 C42 C21 112.1(11) . .
C41 C42 Sm9 98.0(8) . .
C43 C42 Sm9 74.9(6) . .
C21 C42 Sm9 71.9(6) . .
C41 C42 Sm5 90.1(7) . .
C43 C42 Sm5 99.4(7) . .
C21 C42 Sm5 57.8(5) . .
C42 C43 C65 122.3(9) . .
C42 C43 C44 127.5(9) . .
C65 C43 C44 100.3(7) . .
C42 C43 Sm9 75.5(7) . .
C65 C43 Sm9 95.0(7) . .
C44 C43 Sm9 71.3(5) . .
C42 C43 Sm3 94.2(6) . .
C65 C43 Sm3 77.5(6) . .
C44 C43 Sm3 64.6(4) . .
C23 C44 C45 117.4(9) . .
C23 C44 C43 117.9(8) . .
C45 C44 C43 113.6(8) . .
C23 C44 Sm3 84.3(5) . .
C45 C44 Sm3 69.6(4) . .
C43 C44 Sm3 82.4(4) . .
C23 C44 Sm9 70.8(6) . .
C45 C44 Sm9 91.4(6) . .
C43 C44 Sm9 75.1(5) . .
C66 C45 C44 104.4(8) . .
C66 C45 C46 120.6(8) . .
C44 C45 C46 125.3(9) . .
C66 C45 Sm3 87.7(4) . .
C44 C45 Sm3 77.0(4) . .
C46 C45 Sm3 75.5(4) . .
C66 C45 Sm1 70.6(4) . .
C44 C45 Sm1 99.0(5) . .
C46 C45 Sm1 71.4(4) . .
C66 C45 Sm9 94.5(5) . .
C44 C45 Sm9 60.2(5) . .
C46 C45 Sm9 85.4(5) . .
C47 C46 C25 117.0(10) . .
C47 C46 C45 122.3(10) . .
C25 C46 C45 113.5(10) . .
C47 C46 Sm3 93.5(5) . .
C25 C46 Sm3 79.7(9) . .
C45 C46 Sm3 69.8(4) . .
C47 C46 Sm1 69.6(5) . .
C25 C46 Sm1 98.9(9) . .
C45 C46 Sm1 76.9(5) . .
C68 C47 C46 112.1(9) . .
C68 C47 C48 121.3(8) . .
C46 C47 C48 120.0(9) . .
C68 C47 Sm1 73.0(4) . .
C46 C47 Sm1 77.8(5) . .
C48 C47 Sm1 92.6(5) . .
C68 C47 Sm8 72.4(4) . .
C46 C47 Sm8 99.1(5) . .
C48 C47 Sm8 74.5(5) . .
C68 C47 Sm3 90.4(5) . .
C46 C47 Sm3 57.2(4) . .
C48 C47 Sm3 95.7(5) . .
C68 C47 Sm6 61.5(4) . .
C46 C47 Sm6 100.5(5) . .
C48 C47 Sm6 83.5(5) . .
C71 C48 C49 115.9(9) . .
C71 C48 C47 117.0(9) . .
C49 C48 C47 118.5(8) . .
C71 C48 Sm8 70.6(5) . .
C49 C48 Sm8 99.1(6) . .
C47 C48 Sm8 71.7(5) . .
C71 C48 Sm1 89.5(5) . .
C49 C48 Sm1 94.9(6) . .
C47 C48 Sm1 57.1(4) . .
C26 C49 C50 109.6(8) . .
C26 C49 C48 118.3(8) . .
C50 C49 C48 123.2(8) . .
C51 C50 C49 122.6(9) . .
C51 C50 C28 118.8(8) . .
C49 C50 C28 110.0(7) . .
C50 C51 C72 112.4(8) . .
C50 C51 C52 119.3(10) . .
C72 C51 C52 124.3(9) . .
C30 C52 C53 119.1(11) . .
C30 C52 C51 123.2(12) . .
C53 C52 C51 114.5(10) . .
C54 C53 C74 109.7(12) . .
C54 C53 C52 124.1(13) . .
C74 C53 C52 121.7(10) . .
C53 C54 C55 128.7(14) . .
C53 C54 C32 114.8(13) . .
C55 C54 C32 108.4(10) . .
C76 C55 C56 116.8(13) . .
C76 C55 C54 118.6(12) . .
C56 C55 C54 115.6(11) . .
C55 C56 C33 95.8(9) . .
C55 C56 C57 127.6(11) . .
C33 C56 C57 125.6(11) . .
C55 C56 Sm7 96.3(7) . 6_565
C33 C56 Sm7 76.8(6) . 6_565
C57 C56 Sm7 68.3(6) . 6_565
C58 C57 C36 123.2(9) . .
C58 C57 C56 113.2(10) . .
C36 C57 C56 115.6(12) . .
C58 C57 Sm7 95.6(6) . 6_565
C36 C57 Sm7 67.4(9) . 6_565
C56 C57 Sm7 79.2(6) . 6_565
C58 C57 Sm9 69.7(6) . 6_565
C36 C57 Sm9 75.1(9) . 6_565
C56 C57 Sm9 99.5(7) . 6_565
C58 C57 Sm5 93.5(6) . 6_565
C36 C57 Sm5 56.4(9) . 6_565
C56 C57 Sm5 93.8(7) . 6_565
C58 C57 Sm3 55.0(5) . 6_565
C36 C57 Sm3 93.4(8) . 6_565
C56 C57 Sm3 94.7(6) . 6_565
C59 C58 C57 118.1(9) . .
C59 C58 C77 116.0(10) . .
C57 C58 C77 118.9(11) . .
C59 C58 Sm3 68.7(5) . 6_565
C57 C58 Sm3 97.6(7) . 6_565
C77 C58 Sm3 77.5(9) . 6_565
C59 C58 Sm9 67.4(6) . 6_565
C57 C58 Sm9 79.3(7) . 6_565
C77 C58 Sm9 97.5(10) . 6_565
C59 C58 Sm7 89.2(7) . 6_565
C57 C58 Sm7 56.6(5) . 6_565
C77 C58 Sm7 99.0(9) . 6_565
C58 C59 C60 120.6(9) . .
C58 C59 C80 122.6(9) . .
C60 C59 C80 109.2(9) . .
C58 C59 Sm3 78.4(6) . 6_565
C60 C59 Sm3 91.4(5) . 6_565
C80 C59 Sm3 73.4(4) . 6_565
C58 C59 Sm9 80.3(7) . 6_565
C60 C59 Sm9 70.8(6) . 6_565
C80 C59 Sm9 91.5(6) . 6_565
C59 C60 C37 121.1(7) . .
C59 C60 C61 125.6(8) . .
C37 C60 C61 101.9(7) . .
C59 C60 Sm9 74.4(6) . 6_565
C37 C60 Sm9 80.1(6) . 6_565
C61 C60 Sm9 82.8(6) . 6_565
C59 C60 Sm3 58.1(4) . 6_565
C37 C60 Sm3 98.2(5) . 6_565
C61 C60 Sm3 86.2(5) . 6_565
C59 C60 Sm5 96.1(5) . 6_565
C37 C60 Sm5 57.8(4) . 6_565
C61 C60 Sm5 79.1(5) . 6_565
C62 C61 C60 123.4(10) . .
C62 C61 C39 116.6(7) . .
C60 C61 C39 112.6(7) . .
C62 C61 Sm9 89.7(7) . 6_565
C60 C61 Sm9 62.9(5) . 6_565
C39 C61 Sm9 91.3(6) . 6_565
C62 C61 Sm5 104.0(6) . 6_565
C60 C61 Sm5 71.2(5) . 6_565
C39 C61 Sm5 67.4(4) . 6_565
C62 C61 Sm3 75.6(6) . 6_565
C60 C61 Sm3 65.1(4) . 6_565
C39 C61 Sm3 106.6(5) . 6_565
C61 C62 C81 111.6(9) . .
C61 C62 C63 118.1(9) . .
C81 C62 C63 126.1(8) . .
C61 C62 Sm9 62.8(6) . 6_565
C81 C62 Sm9 82.9(7) . 6_565
C63 C62 Sm9 101.7(4) . 6_565
C61 C62 Sm3 78.8(6) . 6_565
C81 C62 Sm3 66.5(7) . 6_565
C63 C62 Sm3 103.6(3) . 6_565
C41 C63 C64 118.9(5) . .
C41 C63 C62 127.8(7) . .
C64 C63 C62 109.7(6) . .
C65 C64 C83 116.5(11) . .
C65 C64 C63 112.8(7) . .
C83 C64 C63 126.1(9) . .
C64 C65 C66 124.2(10) . .
C64 C65 C43 120.8(9) . .
C66 C65 C43 109.0(9) . .
C64 C65 Sm3 100.4(8) . .
C66 C65 Sm3 71.5(6) . .
C43 C65 Sm3 72.0(6) . .
C64 C65 Sm1 87.4(7) . .
C66 C65 Sm1 63.7(6) . .
C43 C65 Sm1 95.0(7) . .
C67 C66 C45 119.7(9) . .
C67 C66 C65 116.3(9) . .
C45 C66 C65 111.0(8) . .
C67 C66 Sm1 69.4(8) . .
C45 C66 Sm1 79.2(4) . .
C65 C66 Sm1 86.1(7) . .
C67 C66 Sm3 93.7(8) . .
C45 C66 Sm3 61.8(4) . .
C65 C66 Sm3 78.1(7) . .
C66 C67 C68 121.1(11) . .
C66 C67 C84 123.4(10) . .
C68 C67 C84 110.0(8) . .
C66 C67 Sm1 80.3(8) . .
C68 C67 Sm1 74.6(7) . .
C84 C67 Sm1 91.9(8) . .
C66 C67 Sm6 104.0(9) . .
C68 C67 Sm6 71.2(7) . .
C84 C67 Sm6 69.8(6) . .
C66 C67 Sm8 99.9(9) . .
C68 C67 Sm8 61.3(6) . .
C84 C67 Sm8 83.6(7) . .
C47 C68 C69 119.3(8) . .
C47 C68 C67 122.7(8) . .
C69 C68 C67 105.6(8) . .
C47 C68 Sm1 73.9(4) . .
C69 C68 Sm1 91.4(4) . .
C67 C68 Sm1 71.2(7) . .
C47 C68 Sm8 75.2(4) . .
C69 C68 Sm8 71.4(4) . .
C67 C68 Sm8 88.4(7) . .
C47 C68 Sm6 90.5(4) . .
C69 C68 Sm6 64.7(3) . .
C67 C68 Sm6 77.6(7) . .
C47 C68 Sm6 95.6(4) . 6_565
C69 C68 Sm6 59.2(3) . 6_565
C67 C68 Sm6 77.6(7) . 6_565
C70 C69 C85 122.8(9) . .
C70 C69 C68 118.2(9) . .
C85 C69 C68 109.8(8) . .
C70 C69 Sm6 83.0(6) . .
C85 C69 Sm6 74.0(3) . .
C68 C69 Sm6 82.6(3) . .
C70 C69 Sm8 74.6(6) . .
C85 C69 Sm8 90.5(4) . .
C68 C69 Sm8 75.0(4) . .
C70 C69 Sm6 80.9(6) . 6_565
C85 C69 Sm6 67.6(3) . 6_565
C68 C69 Sm6 92.3(4) . 6_565
C70 C69 Sm1 92.8(6) . .
C85 C69 Sm1 86.6(3) . .
C68 C69 Sm1 58.8(3) . .
C70 C69 Sm8 70.2(6) . 6_565
C85 C69 Sm8 70.9(4) . 6_565
C68 C69 Sm8 102.4(4) . 6_565
C69 C70 C71 122.7(9) . .
C69 C70 C88 115.5(13) . .
C71 C70 C88 107.5(9) . .
C69 C70 Sm8 72.8(6) . .
C71 C70 Sm8 73.5(6) . .
C88 C70 Sm8 87.1(11) . .
C69 C70 Sm6 65.3(6) . .
C71 C70 Sm6 88.7(6) . .
C88 C70 Sm6 79.2(11) . .
C69 C70 Sm6 69.0(6) . 6_565
C71 C70 Sm6 94.2(6) . 6_565
C88 C70 Sm6 69.6(11) . 6_565
C69 C70 Sm8 82.2(7) . 6_565
C71 C70 Sm8 91.8(6) . 6_565
C88 C70 Sm8 56.8(10) . 6_565
C48 C71 C70 121.1(9) . .
C48 C71 C72 117.5(8) . .
C70 C71 C72 112.4(7) . .
C48 C71 Sm8 78.2(5) . .
C70 C71 Sm8 73.2(7) . .
C72 C71 Sm8 89.1(5) . .
C48 C71 Sm6 87.1(5) . .
C70 C71 Sm6 62.5(6) . .
C72 C71 Sm6 90.8(5) . .
C51 C72 C71 126.3(8) . .
C51 C72 C73 120.5(9) . .
C71 C72 C73 104.3(8) . .
C51 C72 Sm8 94.8(6) . .
C71 C72 Sm8 59.9(4) . .
C73 C72 Sm8 84.3(8) . .
C74 C73 C88 128.1(11) . .
C74 C73 C72 113.4(10) . .
C88 C73 C72 107.9(9) . .
C74 C73 Sm8 85.5(6) . 6_565
C88 C73 Sm8 61.9(7) . 6_565
C72 C73 Sm8 93.0(8) . 6_565
C75 C74 C53 126.6(9) . .
C75 C74 C73 100.7(11) . .
C53 C74 C73 125.3(9) . .
C75 C74 Sm8 70.6(5) . 6_565
C53 C74 Sm8 102.7(5) . 6_565
C73 C74 Sm8 65.5(6) . 6_565
C74 C75 C90 130.7(12) . .
C74 C75 C76 113.2(11) . .
C90 C75 C76 108.2(9) . .
C74 C75 Sm8 80.9(5) . 6_565
C90 C75 Sm8 65.5(6) . 6_565
C76 C75 Sm8 101.5(8) . 6_565
C55 C76 C77 121.3(13) . .
C55 C76 C75 121.3(13) . .
C77 C76 C75 109.3(10) . .
C78 C77 C76 105.0(10) . .
C78 C77 C58 124.7(12) . .
C76 C77 C58 120.8(13) . .
C78 C77 Sm3 78.0(9) . 6_565
C76 C77 Sm3 95.1(11) . 6_565
C58 C77 Sm3 69.4(8) . 6_565
C78 C77 Sm1 59.2(8) . 6_565
C76 C77 Sm1 89.9(10) . 6_565
C58 C77 Sm1 90.0(9) . 6_565
C79 C78 C77 116.0(11) . .
C79 C78 C90 121.2(10) . .
C77 C78 C90 113.6(9) . .
C79 C78 Sm1 68.5(4) . 6_565
C77 C78 Sm1 92.7(9) . 6_565
C90 C78 Sm1 79.7(5) . 6_565
C79 C78 Sm3 70.8(5) . 6_565
C77 C78 Sm3 70.5(9) . 6_565
C90 C78 Sm3 98.9(6) . 6_565
C79 C78 Sm8 82.4(5) . 6_565
C77 C78 Sm8 98.9(9) . 6_565
C90 C78 Sm8 60.3(5) . 6_565
C80 C79 C78 121.4(8) . .
C80 C79 C87 110.2(7) . .
C78 C79 C87 119.5(9) . .
C80 C79 Sm1 85.7(4) . 6_565
C78 C79 Sm1 79.0(5) . 6_565
C87 C79 Sm1 75.4(7) . 6_565
C80 C79 Sm3 65.8(4) . 6_565
C78 C79 Sm3 77.9(5) . 6_565
C87 C79 Sm3 98.1(7) . 6_565
C79 C80 C81 109.9(7) . .
C79 C80 C59 119.1(8) . .
C81 C80 C59 122.4(9) . .
C79 C80 Sm3 81.5(4) . 6_565
C81 C80 Sm3 89.1(6) . 6_565
C59 C80 Sm3 71.0(5) . 6_565
C79 C80 Sm1 63.5(3) . 6_565
C81 C80 Sm1 81.1(6) . 6_565
C59 C80 Sm1 94.6(5) . 6_565
C79 C80 Sm9 100.5(5) . 6_565
C81 C80 Sm9 86.5(7) . 6_565
C59 C80 Sm9 57.4(5) . 6_565
C62 C81 C80 124.1(11) . .
C62 C81 C82 116.5(7) . .
C80 C81 C82 106.2(8) . .
C62 C81 Sm3 85.2(7) . 6_565
C80 C81 Sm3 59.4(6) . 6_565
C82 C81 Sm3 90.2(6) . 6_565
C62 C81 Sm1 95.1(7) . 6_565
C80 C81 Sm1 69.4(6) . 6_565
C82 C81 Sm1 67.2(5) . 6_565
C83 C82 C87 127.5(9) . .
C83 C82 C81 120.7(8) . .
C87 C82 C81 105.9(7) . .
C83 C82 Sm1 96.1(4) . 6_565
C87 C82 Sm1 67.1(7) . 6_565
C81 C82 Sm1 81.2(6) . 6_565
C83 C82 Sm6 76.3(4) . 6_565
C87 C82 Sm6 70.9(7) . 6_565
C81 C82 Sm6 102.8(6) . 6_565
C84 C83 C82 109.6(8) . .
C84 C83 C64 122.7(12) . .
C82 C83 C64 120.1(11) . .
C84 C83 Sm6 66.6(3) . 6_565
C82 C83 Sm6 76.9(4) . 6_565
C64 C83 Sm6 97.8(3) . 6_565
C84 C83 Sm6 62.3(3) . .
C82 C83 Sm6 86.2(4) . .
C64 C83 Sm6 93.4(4) . .
C83 C84 C85 127.4(9) . .
C83 C84 C67 115.3(9) . .
C85 C84 C67 105.7(8) . .
C83 C84 Sm6 89.8(4) . .
C85 C84 Sm6 67.0(3) . .
C67 C84 Sm6 78.5(7) . .
C83 C84 Sm6 85.5(4) . 6_565
C85 C84 Sm6 63.4(3) . 6_565
C67 C84 Sm6 88.5(7) . 6_565
C83 C84 Sm1 88.2(4) . .
C85 C84 Sm1 87.1(4) . .
C67 C84 Sm1 57.6(7) . .
C86 C85 C69 122.0(9) . .
C86 C85 C84 118.3(9) . .
C69 C85 C84 108.8(10) . .
C86 C85 Sm6 73.4(4) . 6_565
C69 C85 Sm6 79.5(3) . 6_565
C84 C85 Sm6 84.7(3) . 6_565
C86 C85 Sm6 84.6(4) . .
C69 C85 Sm6 71.7(3) . .
C84 C85 Sm6 80.2(3) . .
C86 C85 Sm8 63.2(4) . 6_565
C69 C85 Sm8 80.8(4) . 6_565
C84 C85 Sm8 96.0(3) . 6_565
C86 C85 Sm8 92.9(4) . .
C69 C85 Sm8 59.5(3) . .
C84 C85 Sm8 84.0(4) . .
C87 C86 C89 120.0(11) . .
C87 C86 C85 116.5(9) . .
C89 C86 C85 116.4(11) . .
C87 C86 Sm6 91.0(7) . 6_565
C89 C86 Sm6 79.3(5) . 6_565
C85 C86 Sm6 72.8(3) . 6_565
C87 C86 Sm8 91.3(8) . 6_565
C89 C86 Sm8 65.5(4) . 6_565
C85 C86 Sm8 87.1(4) . 6_565
C87 C86 Sm1 69.0(8) . 6_565
C89 C86 Sm1 78.7(4) . 6_565
C85 C86 Sm1 96.9(4) . 6_565
C87 C86 Sm6 96.2(7) . .
C89 C86 Sm6 83.1(5) . .
C85 C86 Sm6 64.0(3) . .
C86 C87 C79 119.5(11) . .
C86 C87 C82 118.2(9) . .
C79 C87 C82 107.3(8) . .
C86 C87 Sm1 79.6(8) . 6_565
C79 C87 Sm1 70.7(7) . 6_565
C82 C87 Sm1 80.3(7) . 6_565
C86 C87 Sm6 59.5(6) . 6_565
C79 C87 Sm6 94.4(8) . 6_565
C82 C87 Sm6 80.0(6) . 6_565
C86 C87 Sm8 60.4(7) . 6_565
C79 C87 Sm8 82.7(8) . 6_565
C82 C87 Sm8 90.6(7) . 6_565
C89 C88 C70 119.3(13) . .
C89 C88 C73 126.7(11) . .
C70 C88 C73 107.5(10) . .
C89 C88 Sm8 71.3(6) . 6_565
C70 C88 Sm8 91.4(12) . 6_565
C73 C88 Sm8 84.2(8) . 6_565
C89 C88 Sm6 72.3(6) . 6_565
C70 C88 Sm6 78.2(11) . 6_565
C73 C88 Sm6 95.3(8) . 6_565
C89 C88 Sm6 80.0(7) . .
C70 C88 Sm6 68.9(10) . .
C73 C88 Sm6 95.4(8) . .
C89 C88 Sm8 94.4(8) . .
C70 C88 Sm8 61.3(9) . .
C73 C88 Sm8 86.4(7) . .
C86 C89 C90 123.7(11) . .
C86 C89 C88 123.0(10) . .
C90 C89 C88 102.9(11) . .
C86 C89 Sm8 81.7(4) . 6_565
C90 C89 Sm8 82.3(5) . 6_565
C88 C89 Sm8 73.3(7) . 6_565
C86 C89 Sm6 68.5(4) . 6_565
C90 C89 Sm6 96.6(5) . 6_565
C88 C89 Sm6 75.8(7) . 6_565
C86 C89 Sm1 71.2(4) . 6_565
C90 C89 Sm1 74.9(4) . 6_565
C88 C89 Sm1 94.4(6) . 6_565
C86 C89 Sm6 68.2(4) . .
C90 C89 Sm6 103.2(5) . .
C88 C89 Sm6 70.8(7) . .
C89 C90 C75 128.3(13) . .
C89 C90 C78 116.0(11) . .
C75 C90 C78 103.3(8) . .
C89 C90 Sm8 65.0(5) . 6_565
C75 C90 Sm8 83.6(6) . 6_565
C78 C90 Sm8 90.1(6) . 6_565
C89 C90 Sm1 75.4(4) . 6_565
C75 C90 Sm1 90.3(5) . 6_565
C78 C90 Sm1 68.5(5) . 6_565
N3 Ni1 N1 178.54(8) . .
N3 Ni1 N2 89.98(4) . 6_565
N1 Ni1 N2 89.99(4) . 6_565
N3 Ni1 N2 89.98(4) . .
N1 Ni1 N2 89.99(4) . .
N2 Ni1 N2 177.85(9) 6_565 .
C96 N1 C96 104.1(2) . 6_565
C96 N1 Ni1 127.93(10) . .
C96 N1 Ni1 127.93(10) 6_565 .
C101 N2 C98 104.26(15) . .
C101 N2 Ni1 127.83(12) . .
C98 N2 Ni1 127.90(12) . .
C103 N3 C103 104.3(2) 6_565 .
C103 N3 Ni1 127.83(10) 6_565 .
C103 N3 Ni1 127.83(10) . .
C95 C95 C96 106.31(10) 6_565 .
C95 C95 C105 128.32(11) 6_565 .
C96 C95 C105 125.30(17) . .
C97 C96 N1 125.21(16) . .
C97 C96 C95 123.16(17) . .
N1 C96 C95 111.63(16) . .
C96 C97 C98 123.90(17) . .
C96 C97 H97 118.1 . .
C98 C97 H97 118.1 . .
N2 C98 C97 125.04(16) . .
N2 C98 C99 111.57(16) . .
C97 C98 C99 123.39(17) . .
C100 C99 C98 106.28(16) . .
C100 C99 C107 128.87(17) . .
C98 C99 C107 124.84(17) . .
C99 C100 C101 106.21(16) . .
C99 C100 C109 129.08(17) . .
C101 C100 C109 124.71(17) . .
N2 C101 C102 125.06(16) . .
N2 C101 C100 111.67(16) . .
C102 C101 C100 123.27(17) . .
C103 C102 C101 124.00(17) . .
C103 C102 H102 118.0 . .
C101 C102 H102 118.0 . .
C102 C103 N3 125.26(16) . .
C102 C103 C104 123.37(16) . .
N3 C103 C104 111.36(16) . .
C104 C104 C103 106.50(10) 6_565 .
C104 C104 C111 128.73(11) 6_565 .
C103 C104 C111 124.57(17) . .
C95 C105 C106 112.91(16) . .
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 113.17(18) . .
C99 C107 H10F 108.9 . .
C108 C107 H10F 108.9 . .
C99 C107 H10G 108.9 . .
C108 C107 H10G 108.9 . .
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 113.20(18) . .
C100 C109 H10K 108.9 . .
C110 C109 H10K 108.9 . .
C100 C109 H10L 108.9 . .
C110 C109 H10L 108.9 . .
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 111.51(17) . .
C104 C111 H11D 109.3 . .
C112 C111 H11D 109.3 . .
C104 C111 H11E 109.3 . .
C112 C111 H11E 109.3 . .
H11D C111 H11E 108.0 . .
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 117.4(17) . .
C118 C113 C119 120.3(8) . .
C114 C113 C119 122.3(17) . .
C113 C114 C115 121.6(14) . .
C113 C114 H114 119.2 . .
C115 C114 H114 119.2 . .
C116 C115 C114 120.3(9) . .
C116 C115 H115 119.8 . .
C114 C115 H115 119.8 . .
C115 C116 C117 118.9(10) . .
C115 C116 H116 120.5 . .
C117 C116 H116 120.5 . .
C116 C117 C118 120.4(8) . .
C116 C117 H117 119.8 . .
C118 C117 H117 119.8 . .
C113 C118 C117 121.4(6) . .
C113 C118 H118 119.3 . .
C117 C118 H118 119.3 . .
C125 C120 C121 120.2 . .
C125 C120 C126 116.3 . .
C121 C120 C126 122.3 . .
C122 C121 C120 120.6 . .
C122 C121 H121 119.2 . .
C120 C121 H121 120.2 . .
C122 C121 H132 133.8 . .
C123 C122 C121 119.2 . .
C123 C122 H122 120.2 . .
C121 C122 H122 120.6 . .
C122 C123 C124 120.2 . .
C122 C123 H123 119.2 . .
C124 C123 H123 120.6 . .
C125 C124 C123 120.5 . .
C125 C124 H124 119.3 . .
C123 C124 H124 120.2 . .
C120 C125 C124 119.2 . .
C120 C125 H125 120.2 . .
C124 C125 H125 120.6 . .
C120 C126 H12A 110.2 . .
C120 C126 H12B 109.1 . .
H12A C126 H12B 109.3 . .
C120 C126 H12C 108.8 . .
C132 C127 C128 119.3 . .
C132 C127 C133 119.9 . .
C128 C127 C133 120.6 . .
C127 C128 C129 120.8 . .
C130 C129 C128 119.9 . .
C129 C130 C131 119.4 . .
C130 C131 C132 120.7 . .
C127 C132 C131 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 C67 2.471(18) .
Sm1 C79 2.477(6) 6_565
Sm1 C68 2.517(6) .
Sm1 C47 2.528(8) .
Sm1 C87 2.539(17) 6_565
Sm2 C16 2.303(7) 6_565
Sm2 C15 2.416(10) 6_565
Sm2 C17 2.511(10) 6_565
Sm2 C5 2.546(9) .
Sm2 C35 2.557(10) 6_565
Sm3 C59 2.361(9) 6_565
Sm3 C80 2.394(7) 6_565
Sm3 C45 2.410(6) .
Sm3 C58 2.483(10) 6_565
Sm3 C46 2.487(9) .
Sm3 C44 2.506(9) .
Sm4 C18 2.422(7) 6_565
Sm4 C17 2.430(10) 6_565
Sm4 C4 2.456(7) .
Sm4 C18 2.482(7) .
Sm5 C37 2.388(12) 6_565
Sm5 C38 2.421(14) 6_565
Sm5 C21 2.432(10) .
Sm5 C20 2.441(18) .
Sm5 C36 2.47(2) 6_565
Sm6 C69 2.451(7) .
Sm6 C85 2.482(5) .
Sm6 C86 2.486(7) 6_565
Sm6 C89 2.625(7) 6_565
Sm6 C69 2.636(7) 6_565
Sm6 C84 2.657(7) .
Sm7 C36 2.35(2) 6_565
Sm7 C35 2.408(11) 6_565
Sm7 C57 2.502(11) 6_565
Sm7 C7 2.517(17) .
Sm7 C34 2.571(8) 6_565
Sm7 C8 2.580(11) .
Sm8 C89 2.383(9) 6_565
Sm8 C88 2.411(16) 6_565
Sm8 C69 2.508(9) .
Sm8 C70 2.531(15) .
Sm8 C71 2.535(10) .
Sm8 C68 2.557(9) .
Sm9 C60 2.331(14) 6_565
Sm9 C59 2.377(17) 6_565
Sm9 C23 2.478(15) .
Sm9 C37 2.517(17) 6_565
Sm9 C58 2.539(17) 6_565
Sm9 C22 2.554(16) .
C1 C6 1.373(12) .
C1 C10 1.435(12) .
C1 C2 1.469(12) .
C2 C3 1.326(14) .
C2 C12 1.367(14) .
C3 C4 1.347(12) .
C3 C15 1.464(15) .
C3 Sm4 2.758(9) 6_565
C3 Sm2 2.839(8) 6_565
C4 C18 1.419(11) .
C4 C5 1.457(11) .
C4 Sm4 2.659(8) 6_565
C4 Sm2 3.052(8) 6_565
C5 C6 1.384(14) .
C5 C20 1.403(13) .
C6 C7 1.432(14) .
C7 C8 1.432(13) .
C7 C22 1.441(12) .
C8 C9 1.373(13) .
C8 C24 1.430(11) .
C9 C27 1.326(14) .
C9 C10 1.514(13) .
C10 C11 1.340(12) .
C11 C29 1.307(13) .
C11 C12 1.473(13) .
C12 C13 1.356(12) .
C13 C14 1.313(16) .
C13 C31 1.437(14) .
C13 Sm2 2.981(13) 6_565
C14 C15 1.446(12) .
C14 C34 1.549(13) .
C14 Sm2 2.640(10) 6_565
C15 C16 1.432(13) .
C15 Sm2 2.416(10) 6_565
C15 Sm4 2.700(11) 6_565
C16 C17 1.416(11) .
C16 C35 1.433(11) .
C16 Sm2 2.302(7) 6_565
C16 Sm4 2.604(9) 6_565
C16 Sm5 2.619(11) 6_565
C16 Sm7 2.798(8) 6_565
C17 C38 1.361(15) .
C17 C18 1.475(14) .
C17 Sm4 2.430(10) 6_565
C17 Sm2 2.511(10) 6_565
C17 Sm5 2.525(13) 6_565
C18 C19 1.392(10) .
C18 Sm4 2.422(7) 6_565
C18 Sm2 2.853(7) 6_565
C19 C40 1.288(13) .
C19 C20 1.496(12) .
C19 Sm4 2.673(8) 6_565
C20 C21 1.345(13) .
C21 C22 1.346(13) .
C21 C42 1.534(14) .
C22 C23 1.524(11) .
C23 C44 1.297(11) .
C23 C24 1.415(11) .
C24 C25 1.432(15) .
C25 C26 1.384(15) .
C25 C46 1.452(14) .
C26 C49 1.415(10) .
C26 C27 1.488(10) .
C27 C28 1.425(10) .
C28 C29 1.331(14) .
C28 C50 1.524(12) .
C29 C30 1.497(14) .
C30 C31 1.363(12) .
C30 C52 1.398(13) .
C31 C32 1.404(12) .
C32 C54 1.466(13) .
C32 C33 1.479(11) .
C33 C34 1.153(13) .
C33 C56 1.426(12) .
C33 Sm7 2.701(11) 6_565
C34 C35 1.451(12) .
C34 Sm7 2.571(8) 6_565
C34 Sm2 2.748(7) 6_565
C35 C36 1.423(14) .
C35 Sm7 2.408(11) 6_565
C35 Sm2 2.557(10) 6_565
C35 Sm5 2.585(13) 6_565
C36 C37 1.391(15) .
C36 C57 1.422(14) .
C36 Sm7 2.35(2) 6_565
C36 Sm5 2.47(2) 6_565
C36 Sm9 2.68(2) 6_565
C36 Sm2 2.96(2) 6_565
C37 C60 1.431(11) .
C37 C38 1.441(10) .
C37 Sm5 2.388(12) 6_565
C37 Sm9 2.517(17) 6_565
C37 Sm7 2.706(10) 6_565
C38 C39 1.438(9) .
C38 Sm5 2.421(14) 6_565
C38 Sm4 2.810(12) 6_565
C38 Sm2 2.912(12) 6_565
C38 Sm9 3.006(18) 6_565
C38 Sm7 3.056(11) 6_565
C39 C40 1.321(19) .
C39 C61 1.572(12) .
C39 Sm5 2.738(10) 6_565
C39 Sm4 2.957(7) 6_565
C39 Sm9 3.067(15) 6_565
C40 C41 1.573(12) .
C40 Sm4 2.869(9) 6_565
C41 C42 1.255(14) .
C41 C63 1.369(9) .
C42 C43 1.346(13) .
C43 C65 1.467(12) .
C43 C44 1.510(10) .
C44 C45 1.414(11) .
C45 C66 1.389(11) .
C45 C46 1.463(13) .
C46 C47 1.450(10) .
C47 C68 1.437(13) .
C47 C48 1.520(13) .
C48 C71 1.393(10) .
C48 C49 1.462(12) .
C49 C50 1.459(9) .
C50 C51 1.384(10) .
C51 C72 1.437(13) .
C51 C52 1.482(12) .
C52 C53 1.481(14) .
C53 C54 1.308(15) .
C53 C74 1.442(15) .
C54 C55 1.465(13) .
C55 C76 1.283(15) .
C55 C56 1.399(12) .
C56 C57 1.446(12) .
C56 Sm7 2.644(10) 6_565
C57 C58 1.394(13) .
C57 Sm7 2.502(11) 6_565
C57 Sm9 2.661(16) 6_565
C57 Sm5 2.950(13) 6_565
C57 Sm3 3.004(9) 6_565
C58 C59 1.377(14) .
C58 C77 1.451(14) .
C58 Sm3 2.483(10) 6_565
C58 Sm9 2.539(17) 6_565
C58 Sm7 2.981(13) 6_565
C59 C60 1.411(12) .
C59 C80 1.455(12) .
C59 Sm3 2.361(9) 6_565
C59 Sm9 2.377(17) 6_565
C60 C61 1.476(8) .
C60 Sm9 2.331(14) 6_565
C60 Sm3 2.781(5) 6_565
C60 Sm5 2.822(10) 6_565
C61 C62 1.351(13) .
C61 Sm9 2.599(17) 6_565
C61 Sm5 2.926(14) 6_565
C61 Sm3 3.061(11) 6_565
C62 C81 1.435(14) .
C62 C63 1.527(8) .
C62 Sm9 2.923(15) 6_565
C62 Sm3 3.022(7) 6_565
C63 C64 1.523(10) .
C64 C65 1.365(13) .
C64 C83 1.434(10) .
C65 C66 1.460(11) .
C66 C67 1.332(13) .
C67 C68 1.470(13) .
C67 C84 1.489(12) .
C68 C69 1.465(9) .
C68 Sm6 3.067(7) 6_565
C69 C70 1.418(14) .
C69 C85 1.455(12) .
C69 Sm6 2.636(7) 6_565
C69 Sm8 3.031(10) 6_565
C70 C71 1.452(11) .
C70 C88 1.516(11) .
C70 Sm6 2.789(15) 6_565
C70 Sm8 2.879(16) 6_565
C71 C72 1.511(10) .
C72 C73 1.548(11) .
C73 C74 1.451(15) .
C73 C88 1.526(13) .
C73 Sm8 2.720(15) 6_565
C74 C75 1.440(13) .
C74 Sm8 2.981(12) 6_565
C75 C90 1.473(12) .
C75 C76 1.494(12) .
C75 Sm8 2.848(13) 6_565
C76 C77 1.446(13) .
C77 C78 1.435(12) .
C77 Sm3 2.59(2) 6_565
C77 Sm1 3.041(19) 6_565
C78 C79 1.430(12) .
C78 C90 1.481(12) .
C78 Sm1 2.614(10) 6_565
C78 Sm3 2.688(10) 6_565
C78 Sm8 3.000(13) 6_565
C79 C80 1.418(9) .
C79 C87 1.463(12) .
C79 Sm1 2.477(6) 6_565
C79 Sm3 2.596(7) 6_565
C80 C81 1.456(11) .
C80 Sm3 2.394(7) 6_565
C80 Sm1 2.760(6) 6_565
C80 Sm9 2.819(16) 6_565
C81 C82 1.547(12) .
C81 Sm3 2.782(15) 6_565
C81 Sm1 2.913(14) 6_565
C82 C83 1.389(16) .
C82 C87 1.486(11) .
C82 Sm1 2.717(6) 6_565
C82 Sm6 3.005(7) 6_565
C83 C84 1.405(13) .
C83 Sm6 2.997(6) 6_565
C84 C85 1.464(10) .
C84 Sm6 2.760(7) 6_565
C85 C86 1.442(16) .
C85 Sm6 2.478(5) 6_565
C85 Sm8 2.901(10) 6_565
C86 C87 1.416(15) .
C86 C89 1.419(15) .
C86 Sm6 2.486(7) 6_565
C86 Sm8 2.592(10) 6_565
C86 Sm1 2.675(7) 6_565
C87 Sm1 2.539(17) 6_565
C87 Sm6 2.883(16) 6_565
C87 Sm8 2.981(19) 6_565
C88 C89 1.458(15) .
C88 Sm8 2.411(16) 6_565
C88 Sm6 2.671(16) 6_565
C89 C90 1.423(13) .
C89 Sm8 2.383(9) 6_565
C89 Sm6 2.625(7) 6_565
C89 Sm1 2.772(6) 6_565
C90 Sm8 2.607(12) 6_565
C90 Sm1 2.765(9) 6_565
Ni1 N3 1.954(2) .
Ni1 N1 1.954(2) .
Ni1 N2 1.9603(17) 6_565
Ni1 N2 1.9604(17) .
N1 C96 1.376(2) .
N1 C96 1.376(2) 6_565
N2 C101 1.375(2) .
N2 C98 1.375(2) .
N3 C103 1.377(2) 6_565
N3 C103 1.377(2) .
C95 C95 1.360(4) 6_565
C95 C96 1.444(2) .
C95 C105 1.495(3) .
C96 C97 1.375(3) .
C97 C98 1.377(2) .
C97 H97 0.9500 .
C98 C99 1.445(3) .
C99 C100 1.363(3) .
C99 C107 1.500(3) .
C100 C101 1.444(3) .
C100 C109 1.500(3) .
C101 C102 1.375(2) .
C102 C103 1.370(3) .
C102 H102 0.9500 .
C103 C104 1.448(2) .
C104 C104 1.351(4) 6_565
C104 C111 1.498(3) .
C105 C106 1.531(3) .
C105 H10A 0.9900 .
C105 H10B 0.9900 .
C106 H10C 0.9800 .
C106 H10D 0.9800 .
C106 H10E 0.9800 .
C107 C108 1.523(3) .
C107 H10F 0.9900 .
C107 H10G 0.9900 .
C108 H10H 0.9800 .
C108 H10I 0.9800 .
C108 H10J 0.9800 .
C109 C110 1.527(3) .
C109 H10K 0.9900 .
C109 H10L 0.9900 .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
C111 C112 1.534(3) .
C111 H11D 0.9900 .
C111 H11E 0.9900 .
C112 H11F 0.9800 .
C112 H11G 0.9800 .
C112 H11H 0.9800 .
C113 C118 1.376(9) .
C113 C114 1.38(3) .
C113 C119 1.533(12) .
C114 C115 1.40(5) .
C114 H114 0.9500 .
C115 C116 1.358(16) .
C115 H115 0.9500 .
C116 C117 1.387(13) .
C116 H116 0.9500 .
C117 C118 1.394(10) .
C117 H117 0.9500 .
C118 H118 0.9500 .
C119 H11I 0.9800 .
C119 H11J 0.9800 .
C119 H11K 0.9800 .
C120 C125 1.3768 .
C120 C121 1.3967 .
C120 C126 1.5705 .
C121 C122 1.3826 .
C121 H121 0.9417 .
C121 H132 1.0753 .
C122 C123 1.3783 .
C122 H122 0.9541 .
C123 C124 1.3967 .
C123 H123 0.9453 .
C124 C125 1.3832 .
C124 H124 0.9415 .
C125 H125 0.9545 .
C126 H12A 0.9832 .
C126 H12B 0.9823 .
C126 H12C 0.9780 .
C127 C132 1.3748 .
C127 C128 1.3873 .
C127 C133 1.5619 .
C128 C129 1.3948 .
C128 H128 0.9401 .
C129 C130 1.3753 .
C129 H129 0.9479 .
C130 C131 1.3877 .
C130 H130 0.9530 .
C131 C132 1.3945 .
C131 H131 0.9394 .
C132 H132 0.9487 .
C133 H13A 0.9752 .
C133 H13B 0.9797 .
C133 H13C 0.9807 .
