#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:37:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178956 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/85/4118548.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_4118548
loop_
_publ_author_name
'Hua Yang'
'Hongxiao Jin'
'Xinqing Wang'
'Ziyang Liu'
'Meilan Yu'
'Fukun Zhao'
'Brandon Q. Mercado'
'Marilyn M. Olmstead'
'Alan L. Balch'
_publ_section_title
;
 X-ray Crystallographic Characterization of New Soluble Endohedral
 Fullerenes Utilizing the Popular C82 Bucky Cage. Isolation and Structural
 Characterization of Sm@C3v(7)-C82, Sm@Cs(6)-C82, and Sm@C2(5)-C82
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14127
_journal_page_last               14136
_journal_paper_doi               10.1021/ja304867j
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C82 Sm, C36 H44 N4 Ni, 2(C7 H8)'
_chemical_formula_sum            'C132 H60 N4 Ni Sm'
_chemical_formula_weight         1910.90
_chemical_name_common            Sm@C3v(7)C82.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                 96.892(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2726(8)
_cell_length_b                   14.9311(5)
_cell_length_c                   20.3162(6)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.9
_cell_measurement_theta_min      2.2
_cell_volume                     7610.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'Apex2 (Bruker, 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      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'Beamline 11.3.1 ALS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            74616
_diffrn_reflns_theta_full        38.72
_diffrn_reflns_theta_max         38.72
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       block
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.978
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         17239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0456P)²+12.4585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                14816
_reflns_number_total             17239
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja304867j_si_003.cif
_cod_data_source_block           bqm37
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4118548
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 0.78159(5) 0.53263(17) 0.86906(7) 0.0506(3) Uani 0.23 1 d P . .
Sm2 Sm 0.79355(5) 0.52522(17) 0.88085(7) 0.0510(3) Uani 0.23 1 d P . .
Sm3 Sm 0.8518(3) 0.5782(6) 0.7876(4) 0.0692(18) Uiso 0.02 1 d P . .
Sm4 Sm 0.7610(3) 0.5224(4) 0.8414(4) 0.0494(14) Uiso 0.02 1 d P . .
C1 C 0.84128(12) 0.5179(2) 0.63085(13) 0.0309(8) Uani 0.50 1 d P . -1
C2 C 0.88296(13) 0.4534(2) 0.65654(14) 0.0299(5) Uani 0.50 1 d P . -1
C3 C 0.92812(11) 0.4840(2) 0.70133(15) 0.0307(10) Uani 0.50 1 d P . -1
C4 C 0.93340(14) 0.5779(2) 0.72172(17) 0.0299(6) Uani 0.50 1 d P . -1
C5 C 0.89216(12) 0.6423(2) 0.69635(15) 0.0291(5) Uani 0.50 1 d P . -1
C6 C 0.84583(14) 0.6116(2) 0.65026(14) 0.0287(5) Uani 0.50 1 d P . -1
C7 C 0.7979(2) 0.6619(7) 0.6463(5) 0.0320(11) Uani 0.50 1 d P . -1
C8 C 0.74689(16) 0.6238(2) 0.62996(16) 0.0307(6) Uani 0.50 1 d P . -1
C9 C 0.74229(14) 0.5352(2) 0.61107(14) 0.0340(6) Uani 0.50 1 d P . -1
C10 C 0.78996(13) 0.4842(2) 0.60849(12) 0.0316(9) Uani 0.50 1 d P . -1
C11 C 0.77572(16) 0.3918(2) 0.62276(14) 0.0342(6) Uani 0.50 1 d P . -1
C12 C 0.8139(2) 0.3338(6) 0.6460(4) 0.0323(11) Uani 0.50 1 d P . -1
C13 C 0.86935(16) 0.3620(2) 0.65773(16) 0.0322(6) Uani 0.50 1 d P . -1
C14 C 0.89557(15) 0.3005(2) 0.70574(19) 0.0349(7) Uani 0.50 1 d P . -1
C15 C 0.93833(14) 0.3298(3) 0.74762(18) 0.0368(7) Uani 0.50 1 d P . -1
C16 C 0.95596(15) 0.4198(3) 0.7440(2) 0.0331(6) Uani 0.50 1 d P . -1
C17 C 0.98001(16) 0.4433(3) 0.8104(3) 0.0363(10) Uani 0.50 1 d P . -1
C18 C 0.98409(19) 0.5271(4) 0.8282(3) 0.0406(11) Uani 0.50 1 d P . -1
C19 C 0.96502(12) 0.5989(3) 0.7814(2) 0.0327(6) Uani 0.50 1 d P . -1
C20 C 0.9556(3) 0.6727(4) 0.8226(4) 0.0343(11) Uani 0.50 1 d P . -1
C21 C 0.91654(15) 0.7350(2) 0.79734(18) 0.0350(6) Uani 0.50 1 d P . -1
C22 C 0.88668(13) 0.7209(2) 0.73331(18) 0.0294(5) Uani 0.50 1 d P . -1
C23 C 0.83488(19) 0.7603(3) 0.7371(2) 0.0333(7) Uani 0.50 1 d P . -1
C24 C 0.7967(3) 0.7343(5) 0.6938(3) 0.0277(11) Uani 0.50 1 d P . -1
C25 C 0.74033(19) 0.7238(4) 0.7178(3) 0.0319(9) Uani 0.50 1 d P . -1
C26 C 0.71144(14) 0.6605(3) 0.6739(2) 0.0329(7) Uani 0.50 1 d P . -1
C27 C 0.67383(12) 0.6059(3) 0.69794(17) 0.0365(7) Uani 0.50 1 d P . -1
C28 C 0.66936(12) 0.5128(7) 0.67779(17) 0.040(2) Uani 0.50 1 d P . -1
C29 C 0.70239(13) 0.4785(2) 0.63530(15) 0.0368(8) Uani 0.50 1 d P . -1
C30 C 0.72496(16) 0.3898(3) 0.64590(17) 0.0345(7) Uani 0.50 1 d P . -1
C31 C 0.71599(15) 0.3377(3) 0.7022(2) 0.0352(7) Uani 0.50 1 d P . -1
C32 C 0.7575(2) 0.2741(4) 0.7283(3) 0.0317(9) Uani 0.50 1 d P . -1
C33 C 0.8009(6) 0.2715(7) 0.6976(5) 0.066(3) Uani 0.50 1 d P . -1
C34 C 0.8553(2) 0.2439(3) 0.7288(2) 0.0355(8) Uani 0.50 1 d P . -1
C35 C 0.86019(18) 0.2201(2) 0.79519(19) 0.0377(7) Uani 0.50 1 d P . -1
C36 C 0.90681(16) 0.2508(3) 0.83963(19) 0.0347(7) Uani 0.50 1 d P . -1
C37 C 0.9449(2) 0.3032(4) 0.8168(3) 0.0313(10) Uani 0.50 1 d P . -1
C38 C 0.96715(12) 0.3755(3) 0.8565(2) 0.0362(7) Uani 0.50 1 d P . -1
C39 C 0.94991(12) 0.4002(2) 0.91705(17) 0.0338(6) Uani 0.50 1 d P . -1
C41 C 0.97609(11) 0.5558(3) 0.89433(18) 0.0357(7) Uani 0.50 1 d P . -1
C42 C 0.96129(13) 0.6480(3) 0.89031(19) 0.0365(7) Uani 0.50 1 d P . -1
C43 C 0.92638(17) 0.6829(3) 0.93158(19) 0.0371(7) Uani 0.50 1 d P . -1
C44 C 0.8864(9) 0.7436(11) 0.9082(8) 0.0339(19) Uani 0.50 1 d P . -1
C45 C 0.88129(19) 0.7722(2) 0.84089(19) 0.0374(7) Uani 0.50 1 d P . -1
C46 C 0.82881(17) 0.7821(2) 0.8047(2) 0.0336(6) Uani 0.50 1 d P . -1
C47 C 0.78218(19) 0.7612(2) 0.83160(19) 0.0354(7) Uani 0.50 1 d P . -1
C48 C 0.73503(16) 0.7300(2) 0.78617(18) 0.0341(6) Uani 0.50 1 d P . -1
C49 C 0.6952(4) 0.6732(5) 0.8116(6) 0.0325(13) Uani 0.50 1 d P . -1
C50 C 0.66479(14) 0.6125(3) 0.7670(2) 0.0385(9) Uani 0.50 1 d P . -1
C51 C 0.65209(10) 0.5233(2) 0.78779(18) 0.0358(8) Uani 0.50 1 d P . -1
C52 C 0.65749(11) 0.4620(3) 0.73417(18) 0.0378(7) Uani 0.50 1 d P . -1
C53 C 0.67977(15) 0.3762(3) 0.7474(2) 0.0344(7) Uani 0.50 1 d P . -1
C54 C 0.6870(4) 0.3486(5) 0.8139(6) 0.0324(13) Uani 0.50 1 d P . -1
C55 C 0.72802(13) 0.2857(2) 0.83972(16) 0.0324(6) Uani 0.50 1 d P . -1
C56 C 0.76345(17) 0.2482(2) 0.79851(18) 0.0316(6) Uani 0.50 1 d P . -1
C57 C 0.81393(16) 0.2216(2) 0.8297(2) 0.0317(6) Uani 0.50 1 d P . -1
C58 C 0.83270(13) 0.2467(2) 0.89734(16) 0.0302(5) Uani 0.50 1 d P . -1
C59 C 0.8887(9) 0.2683(12) 0.9002(9) 0.037(2) Uani 0.50 1 d P . -1
C60 C 0.90933(14) 0.3432(3) 0.94163(17) 0.0307(6) Uani 0.50 1 d P . -1
C61 C 0.87480(15) 0.3814(2) 0.98428(14) 0.0287(5) Uani 0.50 1 d P . -1
C62 C 0.87877(13) 0.4741(2) 1.00342(13) 0.0326(6) Uani 0.50 1 d P . -1
C63 C 0.91761(13) 0.5325(2) 0.98100(15) 0.0347(6) Uani 0.50 1 d P . -1
C64 C 0.90462(17) 0.6249(3) 0.97766(16) 0.0362(7) Uani 0.50 1 d P . -1
C65 C 0.8512(2) 0.6556(3) 0.98405(15) 0.0354(7) Uani 0.50 1 d P . -1
C66 C 0.83818(17) 0.7276(2) 0.93741(17) 0.0382(7) Uani 0.50 1 d P . -1
C67 C 0.78716(16) 0.7337(2) 0.90131(19) 0.0372(7) Uani 0.50 1 d P . -1
C68 C 0.7466(5) 0.6782(7) 0.9226(5) 0.0386(16) Uani 0.50 1 d P . -1
C69 C 0.70158(14) 0.6479(3) 0.87887(18) 0.0366(7) Uani 0.50 1 d P . -1
C70 C 0.68544(13) 0.5629(3) 0.90106(19) 0.0367(7) Uani 0.50 1 d P . -1
C72 C 0.67788(12) 0.4056(3) 0.86816(18) 0.0337(6) Uani 0.50 1 d P . -1
C73 C 0.71268(13) 0.3797(3) 0.92698(16) 0.0348(6) Uani 0.50 1 d P . -1
C74 C 0.7439(4) 0.3036(6) 0.9093(5) 0.0328(12) Uani 0.50 1 d P . -1
C75 C 0.79791(14) 0.2903(2) 0.93695(15) 0.0304(5) Uani 0.50 1 d P . -1
C76 C 0.82022(15) 0.3550(3) 0.98396(15) 0.0313(6) Uani 0.50 1 d P . -1
C77 C 0.78954(16) 0.4317(3) 1.00276(15) 0.0326(6) Uani 0.50 1 d P . -1
C79 C 0.81122(18) 0.5957(3) 1.00071(15) 0.0339(6) Uani 0.50 1 d P . -1
C80 C 0.75822(15) 0.6108(2) 0.97317(15) 0.0355(7) Uani 0.50 1 d P . -1
C81 C 0.7211(2) 0.5369(4) 0.9598(3) 0.0359(9) Uani 0.50 1 d P . -1
C82 C 0.7358(2) 0.4461(4) 0.9735(3) 0.0341(9) Uani 0.50 1 d P . -1
C40 C 0.95394(9) 0.5000 0.93746(12) 0.0364(5) Uani 1 2 d S . .
C71 C 0.66339(8) 0.5000 0.85466(13) 0.0368(5) Uani 1 2 d S . .
C78 C 0.82715(10) 0.5000 1.01503(10) 0.0347(4) Uani 1 2 d S . .
Ni1 Ni 0.984881(8) 0.5000 0.581885(10) 0.01643(5) Uani 1 2 d S . .
N1 N 1.04477(6) 0.5000 0.65255(7) 0.0187(2) Uani 1 2 d S . .
N3 N 0.92374(6) 0.5000 0.51296(7) 0.0184(2) Uani 1 2 d S . .
N2 N 0.98384(4) 0.63116(7) 0.58324(5) 0.01901(17) Uani 1 1 d . . .
C83 C 0.89673(4) 0.57282(9) 0.48386(6) 0.01943(19) Uani 1 1 d . . .
C84 C 1.07011(5) 0.57272(9) 0.68385(6) 0.0202(2) Uani 1 1 d . . .
C85 C 0.94962(5) 0.68782(9) 0.54557(6) 0.0209(2) Uani 1 1 d . . .
C86 C 1.01711(5) 0.68798(9) 0.62251(6) 0.0208(2) Uani 1 1 d . . .
C87 C 0.90910(5) 0.66087(9) 0.49819(6) 0.0212(2) Uani 1 1 d . . .
H87 H 0.8885 0.7059 0.4740 0.025 Uiso 1 1 calc R . .
C88 C 1.05814(5) 0.66097(9) 0.66918(6) 0.0215(2) Uani 1 1 d . . .
H88 H 1.0794 0.7059 0.6926 0.026 Uiso 1 1 calc R . .
C89 C 0.85221(4) 0.54540(9) 0.43652(6) 0.0211(2) Uani 1 1 d . . .
C90 C 0.96088(5) 0.78081(9) 0.56162(7) 0.0244(2) Uani 1 1 d . . .
C91 C 1.11108(5) 0.54556(9) 0.73597(6) 0.0224(2) Uani 1 1 d . . .
C92 C 1.00340(5) 0.78078(9) 0.60968(7) 0.0245(2) Uani 1 1 d . . .
C93 C 0.81288(5) 0.60863(10) 0.40022(6) 0.0242(2) Uani 1 1 d . . .
H93A H 0.7948 0.5784 0.3604 0.029 Uiso 1 1 calc R . .
H93B H 0.8321 0.6612 0.3853 0.029 Uiso 1 1 calc R . .
C94 C 0.92931(6) 0.85845(10) 0.53070(9) 0.0314(3) Uani 1 1 d . . .
H94A H 0.9265 0.8529 0.4818 0.038 Uiso 1 1 calc R . .
H94B H 0.9487 0.9147 0.5434 0.038 Uiso 1 1 calc R . .
C95 C 1.14325(5) 0.60861(11) 0.78209(7) 0.0265(2) Uani 1 1 d . . .
H95A H 1.1547 0.6598 0.7563 0.032 Uiso 1 1 calc R . .
H95B H 1.1757 0.5773 0.8025 0.032 Uiso 1 1 calc R . .
C96 C 1.03122(6) 0.85852(10) 0.64602(8) 0.0310(3) Uani 1 1 d . . .
H96A H 1.0217 0.9143 0.6210 0.037 Uiso 1 1 calc R . .
H96B H 1.0702 0.8502 0.6479 0.037 Uiso 1 1 calc R . .
C97 C 0.77102(6) 0.64041(12) 0.44363(7) 0.0323(3) Uani 1 1 d . . .
H97A H 0.7455 0.6800 0.4177 0.048 Uiso 1 1 calc R . .
H97B H 0.7886 0.6731 0.4820 0.048 Uiso 1 1 calc R . .
H97C H 0.7522 0.5885 0.4589 0.048 Uiso 1 1 calc R . .
C98 C 1.11250(6) 0.64416(11) 0.83718(7) 0.0304(3) Uani 1 1 d . . .
H98A H 1.1359 0.6828 0.8669 0.046 Uiso 1 1 calc R . .
H98B H 1.1004 0.5937 0.8624 0.046 Uiso 1 1 calc R . .
H98C H 1.0816 0.6787 0.8175 0.046 Uiso 1 1 calc R . .
C99 C 0.87316(7) 0.86444(13) 0.55146(10) 0.0399(4) Uani 1 1 d . . .
H99A H 0.8548 0.9168 0.5305 0.060 Uiso 1 1 calc R . .
H99B H 0.8755 0.8703 0.5998 0.060 Uiso 1 1 calc R . .
H99C H 0.8532 0.8101 0.5374 0.060 Uiso 1 1 calc R . .
C100 C 1.01678(7) 0.86874(13) 0.71626(10) 0.0407(4) Uani 1 1 d . . .
H10A H 1.0357 0.9203 0.7376 0.061 Uiso 1 1 calc R . .
H10B H 1.0270 0.8144 0.7417 0.061 Uiso 1 1 calc R . .
H10C H 0.9783 0.8781 0.7147 0.061 Uiso 1 1 calc R . .
C101 C 0.55092(12) 0.4410(2) 0.93454(15) 0.0306(6) Uani 0.50 1 d P A -1
C102 C 0.58174(14) 0.4809(2) 0.98754(15) 0.0326(7) Uani 0.50 1 d P A -1
H102 H 0.6018 0.4442 1.0196 0.039 Uiso 0.50 1 calc PR A -1
C103 C 0.58395(17) 0.5723(3) 0.9949(2) 0.0431(8) Uani 0.50 1 d P A -1
H103 H 0.6053 0.5979 1.0318 0.052 Uiso 0.50 1 calc PR A -1
C104 C 0.55518(19) 0.6277(3) 0.9487(2) 0.0444(8) Uani 0.50 1 d P A -1
H104 H 0.5566 0.6909 0.9537 0.053 Uiso 0.50 1 calc PR A -1
C105 C 0.5247(2) 0.5895(3) 0.8958(2) 0.0539(11) Uani 0.50 1 d P A -1
H105 H 0.5049 0.6265 0.8637 0.065 Uiso 0.50 1 calc PR A -1
C106 C 0.52252(14) 0.4981(11) 0.88882(17) 0.0502(11) Uani 0.50 1 d P A -1
H106 H 0.5010 0.4730 0.8518 0.060 Uiso 0.50 1 calc PR A -1
C107 C 0.54879(18) 0.3413(3) 0.9266(2) 0.0446(9) Uani 0.50 1 d P A -1
H10D H 0.5848 0.3165 0.9362 0.067 Uiso 0.50 1 calc PR A -1
H10E H 0.5344 0.3264 0.8809 0.067 Uiso 0.50 1 calc PR A -1
H10F H 0.5258 0.3158 0.9573 0.067 Uiso 0.50 1 calc PR A -1
C108 C 0.81725(8) 0.0000 0.81315(10) 0.0264(3) Uani 1 2 d S . .
C109 C 0.87273(8) 0.0000 0.82105(10) 0.0287(4) Uani 1 2 d S . .
H109 H 0.8917 0.0000 0.8643 0.034 Uiso 1 2 calc SR . .
C110 C 0.90054(9) 0.0000 0.76609(12) 0.0346(4) Uani 1 2 d S . .
H110 H 0.9384 0.0000 0.7721 0.041 Uiso 1 2 calc SR . .
C111 C 0.87366(9) 0.0000 0.70261(11) 0.0330(4) Uani 1 2 d S . .
H111 H 0.8929 0.0000 0.6652 0.040 Uiso 1 2 calc SR . .
C112 C 0.81853(9) 0.0000 0.69407(11) 0.0335(4) Uani 1 2 d S . .
H112 H 0.7998 0.0000 0.6507 0.040 Uiso 1 2 calc SR . .
C113 C 0.79054(9) 0.0000 0.74888(10) 0.0323(4) Uani 1 2 d S . .
H113 H 0.7527 0.0000 0.7425 0.039 Uiso 1 2 calc SR . .
C114 C 0.78733(10) 0.0000 0.87223(11) 0.0341(4) Uani 1 2 d S . .
H11A H 0.8120 0.0000 0.9120 0.051 Uiso 1 2 d SR . .
H11B H 0.7653 0.0525 0.8713 0.051 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.1906 1.3024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.2130 4.0092 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C81 Sm1 C80 33.24(14) . .
C81 Sm1 C82 11.40(12) . 6_565
C80 Sm1 C82 23.09(14) . 6_565
C81 Sm1 C73 32.17(17) . 6_565
C80 Sm1 C73 31.78(12) . 6_565
C82 Sm1 C73 32.68(16) 6_565 6_565
C81 Sm1 C70 32.75(16) . .
C80 Sm1 C70 53.31(13) . .
C82 Sm1 C70 41.34(15) 6_565 .
C73 Sm1 C70 26.26(12) 6_565 .
C81 Sm1 C68 54.2(3) . .
C80 Sm1 C68 32.31(19) . .
C82 Sm1 C68 49.1(2) 6_565 .
C73 Sm1 C68 27.3(3) 6_565 .
C70 Sm1 C68 52.3(3) . .
C81 Sm1 C69 53.33(17) . .
C80 Sm1 C69 52.54(12) . .
C82 Sm1 C69 55.78(16) 6_565 .
C73 Sm1 C69 23.31(11) 6_565 .
C70 Sm1 C69 31.06(12) . .
C68 Sm1 C69 31.2(3) . .
C80 Sm2 C82 23.22(14) . 6_565
C80 Sm2 C77 25.60(12) . 6_565
C82 Sm2 C77 32.44(14) 6_565 6_565
C80 Sm2 C81 33.06(14) . .
C82 Sm2 C81 11.29(11) 6_565 .
C77 Sm2 C81 43.29(14) 6_565 .
C80 Sm2 C79 31.51(13) . .
C82 Sm2 C79 45.70(15) 6_565 .
C77 Sm2 C79 15.11(10) 6_565 .
C81 Sm2 C79 56.92(15) . .
C80 Sm2 C81 54.14(17) . 6_565
C82 Sm2 C81 31.02(13) 6_565 6_565
C77 Sm2 C81 54.16(16) 6_565 6_565
C81 Sm2 C81 23.7(3) . 6_565
C79 Sm2 C81 69.26(17) . 6_565
C80 Sm2 C73 30.51(11) . 6_565
C82 Sm2 C73 31.36(16) 6_565 6_565
C77 Sm2 C73 54.88(12) 6_565 6_565
C81 Sm2 C73 30.63(17) . 6_565
C79 Sm2 C73 61.92(12) . 6_565
C81 Sm2 C73 52.92(15) 6_565 6_565
C5 Sm3 C4 33.81(16) . .
C5 Sm3 C22 32.34(16) . .
C4 Sm3 C22 56.7(2) . .
C5 Sm3 C14 17.78(13) . 6_565
C4 Sm3 C14 44.98(19) . 6_565
C22 Sm3 C14 14.58(11) . 6_565
C5 Sm3 C15 33.16(16) . 6_565
C4 Sm3 C15 31.60(15) . 6_565
C22 Sm3 C15 32.26(15) . 6_565
C14 Sm3 C15 28.41(15) 6_565 6_565
C5 Sm3 C6 31.68(15) . .
C4 Sm3 C6 56.0(2) . .
C22 Sm3 C6 54.3(2) . .
C14 Sm3 C6 43.12(17) 6_565 .
C15 Sm3 C6 64.8(2) 6_565 .
C5 Sm3 C21 55.7(2) . .
C4 Sm3 C21 63.3(2) . .
C22 Sm3 C21 30.17(15) . .
C14 Sm3 C21 40.44(17) 6_565 .
C15 Sm3 C21 31.85(14) 6_565 .
C6 Sm3 C21 83.4(3) . .
C5 Sm3 C13 17.46(13) . 6_565
C4 Sm3 C13 45.97(18) . 6_565
C22 Sm3 C13 42.06(18) . 6_565
C14 Sm3 C13 29.52(14) 6_565 6_565
C15 Sm3 C13 50.57(19) 6_565 6_565
C6 Sm3 C13 14.39(10) . 6_565
C21 Sm3 C13 70.0(2) . 6_565
C70 Sm4 C72 19.15(12) . 6_565
C70 Sm4 C71 32.47(13) . .
C72 Sm4 C71 34.16(13) 6_565 .
C70 Sm4 C69 32.75(15) . .
C72 Sm4 C69 22.88(13) 6_565 .
C71 Sm4 C69 56.95(16) . .
C70 Sm4 C73 26.20(14) . 6_565
C72 Sm4 C73 32.36(14) 6_565 6_565
C71 Sm4 C73 58.48(16) . 6_565
C69 Sm4 C73 23.34(12) . 6_565
C70 Sm4 C54 50.6(3) . 6_565
C72 Sm4 C54 31.8(2) 6_565 6_565
C71 Sm4 C54 57.1(2) . 6_565
C69 Sm4 C54 29.1(3) . 6_565
C73 Sm4 C54 52.0(3) 6_565 6_565
C70 Sm4 C70 42.4(2) . 6_565
C72 Sm4 C70 56.09(19) 6_565 6_565
C71 Sm4 C70 30.76(12) . 6_565
C69 Sm4 C70 75.0(2) . 6_565
C73 Sm4 C70 64.11(19) 6_565 6_565
C54 Sm4 C70 85.4(3) 6_565 6_565
C10 C1 C6 117.9(3) . .
C10 C1 C2 118.0(3) . .
C6 C1 C2 120.1(3) . .
C13 C2 C3 118.1(3) . .
C13 C2 C1 118.2(3) . .
C3 C2 C1 119.5(3) . .
C13 C2 Sm3 74.5(2) . 6_565
C3 C2 Sm3 75.8(2) . 6_565
C1 C2 Sm3 99.8(2) . 6_565
C16 C3 C2 117.9(3) . .
C16 C3 C4 116.8(3) . .
C2 C3 C4 121.2(3) . .
C16 C3 Sm3 74.5(2) . 6_565
C2 C3 Sm3 75.4(2) . 6_565
C4 C3 Sm3 100.3(2) . 6_565
C19 C4 C3 118.8(3) . .
C19 C4 C5 117.6(3) . .
C3 C4 C5 119.5(3) . .
C19 C4 Sm3 87.7(3) . .
C3 C4 Sm3 95.6(3) . .
C5 C4 Sm3 66.6(2) . .
C22 C5 C4 118.1(3) . .
C22 C5 C6 118.3(3) . .
C4 C5 C6 119.6(3) . .
C22 C5 Sm3 81.0(3) . .
C4 C5 Sm3 79.5(3) . .
C6 C5 Sm3 89.3(3) . .
C7 C6 C1 117.0(5) . .
C7 C6 C5 118.5(5) . .
C1 C6 C5 120.0(3) . .
C7 C6 Sm3 95.4(4) . .
C1 C6 Sm3 95.2(2) . .
C5 C6 Sm3 59.0(2) . .
C8 C7 C6 123.3(7) . .
C8 C7 C24 111.5(6) . .
C6 C7 C24 116.1(7) . .
C9 C8 C7 119.8(5) . .
C9 C8 C26 119.8(4) . .
C7 C8 C26 108.5(5) . .
C8 C9 C10 118.5(3) . .
C8 C9 C29 120.4(3) . .
C10 C9 C29 108.9(3) . .
C1 C10 C9 122.9(3) . .
C1 C10 C11 120.6(3) . .
C9 C10 C11 105.4(3) . .
C12 C11 C30 120.8(5) . .
C12 C11 C10 119.7(5) . .
C30 C11 C10 109.8(3) . .
C11 C12 C13 120.6(7) . .
C11 C12 C33 116.5(7) . .
C13 C12 C33 111.2(8) . .
C2 C13 C14 122.4(3) . .
C2 C13 C12 120.7(5) . .
C14 C13 C12 106.4(5) . .
C2 C13 Sm3 77.2(2) . 6_565
C14 C13 Sm3 71.7(2) . 6_565
C12 C13 Sm3 89.3(4) . 6_565
C15 C14 C13 118.9(4) . .
C15 C14 C34 121.5(4) . .
C13 C14 C34 107.9(3) . .
C15 C14 Sm3 76.1(3) . 6_565
C13 C14 Sm3 78.8(2) . 6_565
C34 C14 Sm3 80.8(3) . 6_565
C14 C15 C16 120.1(4) . .
C14 C15 C37 120.4(4) . .
C16 C15 C37 108.0(4) . .
C14 C15 Sm3 75.5(3) . 6_565
C16 C15 Sm3 79.1(3) . 6_565
C37 C15 Sm3 81.7(3) . 6_565
C15 C16 C3 122.3(4) . .
C15 C16 C17 106.2(4) . .
C3 C16 C17 121.6(3) . .
C15 C16 Sm3 71.9(2) . 6_565
C3 C16 Sm3 77.1(2) . 6_565
C17 C16 Sm3 90.5(3) . 6_565
C18 C17 C38 120.7(5) . .
C18 C17 C16 120.0(5) . .
C38 C17 C16 109.3(4) . .
C17 C18 C41 121.7(4) . .
C17 C18 C19 120.6(6) . .
C41 C18 C19 108.3(4) . .
C4 C19 C20 124.3(4) . .
C4 C19 C18 120.1(4) . .
C20 C19 C18 104.3(5) . .
C4 C19 Sm3 63.3(2) . .
C20 C19 Sm3 79.7(4) . .
C18 C19 Sm3 98.2(3) . .
C21 C20 C42 120.8(6) . .
C21 C20 C19 117.2(6) . .
C42 C20 C19 111.5(4) . .
C21 C20 Sm3 70.6(4) . .
C42 C20 Sm3 95.3(4) . .
C19 C20 Sm3 72.4(4) . .
C20 C21 C22 120.1(5) . .
C20 C21 C45 119.3(5) . .
C22 C21 C45 108.4(3) . .
C20 C21 Sm3 81.6(4) . .
C22 C21 Sm3 65.3(2) . .
C45 C21 Sm3 88.1(3) . .
C5 C22 C21 122.0(3) . .
C5 C22 C23 121.0(3) . .
C21 C22 C23 105.8(4) . .
C5 C22 Sm3 66.7(2) . .
C21 C22 Sm3 84.5(3) . .
C23 C22 Sm3 87.5(3) . .
C24 C23 C46 124.5(4) . .
C24 C23 C22 116.7(4) . .
C46 C23 C22 110.2(4) . .
C24 C23 Sm3 91.4(4) . .
C46 C23 Sm3 84.4(3) . .
C22 C23 Sm3 62.9(2) . .
C23 C24 C7 127.4(6) . .
C23 C24 C25 116.8(4) . .
C7 C24 C25 102.9(6) . .
C48 C25 C26 123.5(5) . .
C48 C25 C24 119.7(4) . .
C26 C25 C24 106.5(5) . .
C27 C26 C25 119.1(4) . .
C27 C26 C8 119.8(4) . .
C25 C26 C8 109.1(4) . .
C26 C27 C28 119.9(3) . .
C26 C27 C50 119.7(4) . .
C28 C27 C50 108.8(4) . .
C29 C28 C52 120.4(7) . .
C29 C28 C27 120.3(5) . .
C52 C28 C27 107.3(4) . .
C28 C29 C30 120.5(5) . .
C28 C29 C9 119.8(5) . .
C30 C29 C9 107.9(3) . .
C11 C30 C31 121.0(4) . .
C11 C30 C29 106.7(3) . .
C31 C30 C29 121.4(4) . .
C30 C31 C32 117.9(4) . .
C30 C31 C53 116.9(4) . .
C32 C31 C53 119.6(4) . .
C33 C32 C31 116.5(7) . .
C33 C32 C56 117.1(7) . .
C31 C32 C56 120.5(5) . .
C32 C33 C12 125.9(10) . .
C32 C33 C34 125.2(9) . .
C12 C33 C34 101.6(9) . .
C35 C34 C14 118.8(4) . .
C35 C34 C33 116.9(6) . .
C14 C34 C33 110.4(5) . .
C35 C34 Sm3 80.7(3) . 6_565
C14 C34 Sm3 70.0(3) . 6_565
C33 C34 Sm3 81.5(5) . 6_565
C34 C35 C57 119.3(4) . .
C34 C35 C36 119.3(4) . .
C57 C35 C36 109.6(3) . .
C34 C35 Sm3 72.4(3) . 6_565
C57 C35 Sm3 87.3(3) . 6_565
C36 C35 Sm3 76.5(2) . 6_565
C37 C36 C59 121.0(10) . .
C37 C36 C35 121.1(4) . .
C59 C36 C35 106.1(10) . .
C37 C36 Sm3 73.3(3) . 6_565
C59 C36 Sm3 87.9(7) . 6_565
C35 C36 Sm3 75.4(2) . 6_565
C36 C37 C38 119.3(5) . .
C36 C37 C15 118.8(5) . .
C38 C37 C15 109.5(5) . .
C36 C37 Sm3 80.4(4) . 6_565
C38 C37 Sm3 84.8(3) . 6_565
C15 C37 Sm3 69.2(3) . 6_565
C39 C38 C37 123.7(4) . .
C39 C38 C17 120.1(4) . .
C37 C38 C17 105.6(4) . .
C38 C39 C60 116.7(3) . .
C38 C39 C40 118.1(3) . .
C60 C39 C40 119.6(3) . .
C40 C41 C42 119.8(3) . .
C40 C41 C18 121.7(3) . .
C42 C41 C18 107.3(3) . .
C43 C42 C20 119.4(4) . .
C43 C42 C41 120.6(4) . .
C20 C42 C41 107.6(4) . .
C42 C43 C44 121.6(7) . .
C42 C43 C64 119.2(4) . .
C44 C43 C64 107.2(8) . .
C43 C44 C45 119.9(13) . .
C43 C44 C66 111.5(11) . .
C45 C44 C66 117.6(15) . .
C44 C45 C21 118.9(9) . .
C44 C45 C46 119.4(9) . .
C21 C45 C46 109.0(3) . .
C47 C46 C23 121.1(4) . .
C47 C46 C45 123.1(4) . .
C23 C46 C45 105.4(4) . .
C46 C47 C67 117.6(4) . .
C46 C47 C48 118.6(3) . .
C67 C47 C48 118.7(4) . .
C25 C48 C49 117.5(6) . .
C25 C48 C47 117.7(4) . .
C49 C48 C47 119.8(5) . .
C69 C49 C50 115.6(5) . .
C69 C49 C48 119.8(7) . .
C50 C49 C48 118.9(8) . .
C69 C49 Sm4 65.3(4) . .
C50 C49 Sm4 83.6(4) . .
C48 C49 Sm4 97.3(5) . .
C49 C50 C51 121.1(5) . .
C49 C50 C27 121.2(5) . .
C51 C50 C27 106.7(4) . .
C49 C50 Sm4 68.1(4) . .
C51 C50 Sm4 68.7(2) . .
C27 C50 Sm4 104.0(2) . .
C71 C51 C52 123.3(3) . .
C71 C51 C50 119.2(3) . .
C52 C51 C50 108.6(3) . .
C71 C51 Sm4 63.26(19) . .
C52 C51 Sm4 96.4(2) . .
C50 C51 Sm4 83.0(2) . .
C71 C51 Sm4 60.36(18) . 6_565
C52 C51 Sm4 87.9(2) . 6_565
C50 C51 Sm4 95.3(2) . 6_565
C53 C52 C28 121.0(5) . .
C53 C52 C51 120.2(3) . .
C28 C52 C51 108.4(5) . .
C54 C53 C52 116.9(5) . .
C54 C53 C31 117.5(4) . .
C52 C53 C31 119.6(4) . .
C54 C53 Sm4 62.7(5) . 6_565
C52 C53 Sm4 83.8(2) . 6_565
C31 C53 Sm4 99.3(2) . 6_565
C53 C54 C72 123.5(6) . .
C53 C54 C55 122.9(7) . .
C72 C54 C55 106.3(8) . .
C53 C54 Sm4 89.7(5) . 6_565
C72 C54 Sm4 65.6(4) . 6_565
C55 C54 Sm4 86.5(5) . 6_565
C56 C55 C74 122.0(5) . .
C56 C55 C54 121.3(5) . .
C74 C55 C54 109.7(7) . .
C56 C55 Sm4 101.0(2) . 6_565
C74 C55 Sm4 76.6(4) . 6_565
C54 C55 Sm4 64.5(4) . 6_565
C56 C55 Sm1 99.76(18) . 6_565
C74 C55 Sm1 65.3(4) . 6_565
C54 C55 Sm1 77.1(4) . 6_565
C57 C56 C55 116.6(4) . .
C57 C56 C32 119.5(4) . .
C55 C56 C32 118.2(4) . .
C56 C57 C35 122.1(4) . .
C56 C57 C58 121.9(4) . .
C35 C57 C58 105.9(3) . .
C75 C58 C59 123.0(8) . .
C75 C58 C57 120.1(3) . .
C59 C58 C57 107.6(8) . .
C36 C59 C58 110.4(14) . .
C36 C59 C60 121.5(14) . .
C58 C59 C60 118.4(13) . .
C61 C60 C59 117.2(8) . .
C61 C60 C39 118.7(4) . .
C59 C60 C39 117.7(8) . .
C60 C61 C76 123.2(3) . .
C60 C61 C62 121.5(3) . .
C76 C61 C62 107.6(3) . .
C78 C62 C63 124.9(3) . .
C78 C62 C61 105.9(3) . .
C63 C62 C61 122.0(3) . .
C64 C63 C62 116.4(3) . .
C64 C63 C40 117.5(3) . .
C62 C63 C40 120.4(3) . .
C63 C64 C43 121.0(4) . .
C63 C64 C65 121.2(3) . .
C43 C64 C65 107.6(3) . .
C79 C65 C66 120.8(4) . .
C79 C65 C64 121.3(4) . .
C66 C65 C64 108.6(3) . .
C67 C66 C44 122.9(8) . .
C67 C66 C65 120.8(4) . .
C44 C66 C65 104.8(9) . .
C66 C67 C68 116.9(5) . .
C66 C67 C47 119.2(4) . .
C68 C67 C47 118.4(6) . .
C67 C68 C69 122.9(6) . .
C67 C68 C80 121.9(9) . .
C69 C68 C80 107.5(8) . .
C67 C68 Sm1 93.7(6) . .
C69 C68 Sm1 76.3(5) . .
C80 C68 Sm1 70.6(4) . .
C67 C68 Sm2 92.1(5) . .
C69 C68 Sm2 83.4(5) . .
C80 C68 Sm2 65.3(4) . .
C67 C68 Sm4 98.6(6) . .
C69 C68 Sm4 62.4(5) . .
C80 C68 Sm4 79.4(5) . .
C49 C69 C70 122.9(5) . .
C49 C69 C68 120.5(6) . .
C70 C69 C68 108.8(4) . .
C49 C69 Sm4 84.9(5) . .
C70 C69 Sm4 69.1(2) . .
C68 C69 Sm4 88.1(5) . .
C49 C69 Sm1 95.7(4) . .
C70 C69 Sm1 72.46(18) . .
C68 C69 Sm1 72.5(4) . .
C49 C69 Sm2 100.2(4) . .
C70 C69 Sm2 72.42(18) . .
C68 C69 Sm2 67.8(4) . .
C71 C70 C69 119.4(3) . .
C71 C70 C81 122.0(4) . .
C69 C70 C81 108.9(4) . .
C71 C70 Sm4 76.9(2) . .
C69 C70 Sm4 78.1(2) . .
C81 C70 Sm4 84.1(3) . .
C71 C70 Sm1 91.34(17) . .
C69 C70 Sm1 76.48(18) . .
C81 C70 Sm1 70.0(2) . .
C71 C70 Sm4 68.1(2) . 6_565
C69 C70 Sm4 91.9(2) . 6_565
C81 C70 Sm4 80.9(3) . 6_565
C71 C70 Sm2 94.67(17) . .
C69 C70 Sm2 79.35(18) . .
C81 C70 Sm2 63.9(2) . .
C71 C70 Sm1 78.43(16) . 6_565
C69 C70 Sm1 94.94(18) . 6_565
C81 C70 Sm1 66.9(2) . 6_565
C54 C72 C73 109.8(5) . .
C54 C72 C71 119.0(5) . .
C73 C72 C71 121.4(3) . .
C54 C72 Sm4 82.6(5) . 6_565
C73 C72 Sm4 81.4(2) . 6_565
C71 C72 Sm4 75.1(2) . 6_565
C54 C72 Sm1 88.0(4) . 6_565
C73 C72 Sm1 66.68(16) . 6_565
C71 C72 Sm1 84.09(16) . 6_565
C54 C72 Sm4 91.6(5) . .
C73 C72 Sm4 86.1(2) . .
C71 C72 Sm4 63.20(18) . .
C82 C73 C72 121.0(4) . .
C82 C73 C74 120.6(5) . .
C72 C73 C74 107.4(5) . .
C82 C73 Sm1 72.9(2) . 6_565
C72 C73 Sm1 82.19(17) . 6_565
C74 C73 Sm1 82.4(4) . 6_565
C82 C73 Sm4 82.5(3) . 6_565
C72 C73 Sm4 66.2(2) . 6_565
C74 C73 Sm4 87.9(4) . 6_565
C82 C73 Sm2 66.9(2) . 6_565
C72 C73 Sm2 89.05(17) . 6_565
C74 C73 Sm2 82.6(4) . 6_565
C75 C74 C55 120.0(7) . .
C75 C74 C73 122.2(5) . .
C55 C74 C73 106.9(8) . .
C75 C74 Sm1 83.8(4) . 6_565
C55 C74 Sm1 86.5(5) . 6_565
C73 C74 Sm1 66.4(4) . 6_565
C75 C74 Sm2 77.7(4) . 6_565
C55 C74 Sm2 92.5(5) . 6_565
C73 C74 Sm2 68.0(4) . 6_565
C75 C74 Sm4 96.8(5) . 6_565
C55 C74 Sm4 75.4(5) . 6_565
C73 C74 Sm4 63.1(4) . 6_565
C58 C75 C76 117.9(3) . .
C58 C75 C74 117.9(4) . .
C76 C75 C74 116.9(4) . .
C58 C75 Sm2 101.81(18) . 6_565
C76 C75 Sm2 67.89(17) . 6_565
C74 C75 Sm2 74.4(4) . 6_565
C58 C75 Sm1 101.84(18) . 6_565
C76 C75 Sm1 74.44(18) . 6_565
C74 C75 Sm1 67.8(4) . 6_565
C75 C76 C61 119.5(3) . .
C75 C76 C77 121.8(3) . .
C61 C76 C77 108.9(3) . .
C75 C76 Sm2 83.69(17) . 6_565
C61 C76 Sm2 88.41(17) . 6_565
C77 C76 Sm2 66.62(17) . 6_565
C75 C76 Sm1 77.76(17) . 6_565
C61 C76 Sm1 94.24(17) . 6_565
C77 C76 Sm1 67.92(18) . 6_565
C78 C77 C82 123.8(4) . .
C78 C77 C76 104.4(3) . .
C82 C77 C76 121.1(4) . .
C78 C77 Sm2 83.37(16) . 6_565
C82 C77 Sm2 73.0(2) . 6_565
C76 C77 Sm2 82.00(18) . 6_565
C78 C77 Sm1 90.13(17) . 6_565
C82 C77 Sm1 66.9(2) . 6_565
C76 C77 Sm1 82.63(18) . 6_565
C78 C77 Sm2 72.74(15) . .
C82 C77 Sm2 72.3(2) . .
C76 C77 Sm2 94.68(18) . .
C80 C79 C65 118.4(4) . .
C80 C79 C78 116.7(4) . .
C65 C79 C78 117.6(3) . .
C80 C79 Sm2 69.49(18) . .
C65 C79 Sm2 94.5(2) . .
C78 C79 Sm2 79.14(16) . .
C80 C79 Sm1 63.21(17) . .
C65 C79 Sm1 95.7(2) . .
C78 C79 Sm1 84.36(17) . .
C80 C79 Sm2 74.56(19) . 6_565
C65 C79 Sm2 103.0(2) . 6_565
C78 C79 Sm2 66.32(15) . 6_565
C79 C80 C68 119.9(6) . .
C79 C80 C81 121.1(4) . .
C68 C80 C81 108.9(7) . .
C79 C80 Sm2 79.00(18) . .
C68 C80 Sm2 83.4(5) . .
C81 C80 Sm2 75.8(2) . .
C79 C80 Sm1 87.26(18) . .
C68 C80 Sm1 77.1(5) . .
C81 C80 Sm1 72.9(2) . .
C79 C80 Sm2 78.33(18) . 6_565
C68 C80 Sm2 94.5(5) . 6_565
C81 C80 Sm2 66.4(2) . 6_565
C79 C80 Sm4 99.3(2) . .
C68 C80 Sm4 72.3(5) . .
C81 C80 Sm4 65.3(3) . .
C82 C81 C80 122.6(5) . .
C82 C81 C70 122.3(4) . .
C80 C81 C70 105.9(5) . .
C82 C81 Sm1 87.2(4) . .
C80 C81 Sm1 73.9(2) . .
C70 C81 Sm1 77.2(2) . .
C82 C81 Sm2 82.4(4) . .
C80 C81 Sm2 71.2(2) . .
C70 C81 Sm2 85.7(3) . .
C82 C81 Sm4 88.9(4) . .
C80 C81 Sm4 85.8(3) . .
C70 C81 Sm4 63.7(3) . .
C82 C81 Sm1 67.4(4) . 6_565
C80 C81 Sm1 90.8(3) . 6_565
C70 C81 Sm1 83.7(2) . 6_565
C82 C81 Sm2 67.3(4) . 6_565
C80 C81 Sm2 84.5(3) . 6_565
C70 C81 Sm2 90.1(3) . 6_565
C82 C81 Sm4 76.1(4) . 6_565
C80 C81 Sm4 96.2(3) . 6_565
C70 C81 Sm4 68.9(3) . 6_565
C81 C82 C77 115.9(5) . .
C81 C82 C73 116.7(4) . .
C77 C82 C73 117.3(4) . .
C81 C82 Sm2 81.7(4) . 6_565
C77 C82 Sm2 74.6(2) . 6_565
C73 C82 Sm2 81.7(3) . 6_565
C81 C82 Sm1 81.6(4) . 6_565
C77 C82 Sm1 82.1(3) . 6_565
C73 C82 Sm1 74.4(2) . 6_565
C81 C82 Sm2 67.0(4) . .
C77 C82 Sm2 78.3(3) . .
C73 C82 Sm2 93.1(3) . .
C81 C82 Sm1 62.8(4) . .
C77 C82 Sm1 85.9(3) . .
C73 C82 Sm1 89.6(3) . .
C81 C82 Sm4 75.1(4) . 6_565
C77 C82 Sm4 96.2(3) . 6_565
C73 C82 Sm4 67.6(3) . 6_565
C81 C82 Sm4 63.3(4) . .
C77 C82 Sm4 97.7(3) . .
C73 C82 Sm4 78.0(3) . .
C41 C40 C63 121.9(2) . .
C41 C40 C63 121.9(2) 6_565 6_565
C41 C40 C39 115.5(3) 6_565 6_565
C63 C40 C39 117.7(2) 6_565 6_565
C41 C40 C39 115.5(3) . .
C63 C40 C39 117.7(2) . .
C70 C71 C51 120.4(2) . .
C70 C71 C51 120.4(2) 6_565 6_565
C70 C71 C72 116.5(3) . .
C51 C71 C72 115.9(2) . .
C70 C71 C72 116.5(3) 6_565 6_565
C51 C71 C72 115.9(2) 6_565 6_565
C70 C71 Sm4 70.7(2) 6_565 6_565
C70 C71 Sm4 81.1(2) . 6_565
C51 C71 Sm4 91.0(2) . 6_565
C51 C71 Sm4 87.2(2) 6_565 6_565
C72 C71 Sm4 70.77(18) . 6_565
C72 C71 Sm4 85.55(19) 6_565 6_565
C70 C71 Sm4 81.1(2) 6_565 .
C70 C71 Sm4 70.7(2) . .
C51 C71 Sm4 87.2(2) . .
C51 C71 Sm4 91.0(2) 6_565 .
C72 C71 Sm4 85.56(19) . .
C72 C71 Sm4 70.76(18) 6_565 .
C70 C71 Sm1 74.47(16) 6_565 .
C70 C71 Sm1 60.95(14) . .
C51 C71 Sm1 97.98(15) . .
C51 C71 Sm1 102.69(15) 6_565 .
C72 C71 Sm1 85.12(15) . .
C72 C71 Sm1 66.73(14) 6_565 .
C70 C71 Sm1 60.96(14) 6_565 6_565
C70 C71 Sm1 74.46(16) . 6_565
C51 C71 Sm1 102.69(15) . 6_565
C51 C71 Sm1 97.98(15) 6_565 6_565
C72 C71 Sm1 66.73(14) . 6_565
C72 C71 Sm1 85.12(15) 6_565 6_565
C77 C78 C62 113.2(2) . .
C77 C78 C62 113.2(2) 6_565 6_565
C77 C78 C79 119.9(3) 6_565 6_565
C62 C78 C79 117.4(3) 6_565 6_565
C77 C78 C79 119.9(3) . .
C62 C78 C79 117.4(3) . .
C77 C78 Sm2 66.73(15) 6_565 .
C77 C78 Sm2 78.63(16) . .
C62 C78 Sm2 93.03(15) . .
C62 C78 Sm2 88.78(15) 6_565 .
C79 C78 Sm2 84.02(16) 6_565 .
C79 C78 Sm2 68.81(15) . .
C77 C78 Sm2 78.63(16) 6_565 6_565
C77 C78 Sm2 66.73(15) . 6_565
C62 C78 Sm2 88.77(15) . 6_565
C62 C78 Sm2 93.03(15) 6_565 6_565
C79 C78 Sm2 68.81(15) 6_565 6_565
C79 C78 Sm2 84.02(16) . 6_565
N3 Ni1 N1 178.53(6) . .
N3 Ni1 N2 89.96(3) . .
N1 Ni1 N2 90.01(3) . .
N3 Ni1 N2 89.96(3) . 6_565
N1 Ni1 N2 90.01(3) . 6_565
N2 Ni1 N2 177.64(6) . 6_565
C84 N1 C84 104.11(14) 6_565 .
C84 N1 Ni1 127.93(7) 6_565 .
C84 N1 Ni1 127.93(7) . .
C83 N3 C83 104.11(14) . 6_565
C83 N3 Ni1 127.93(7) . .
C83 N3 Ni1 127.93(7) 6_565 .
C85 N2 C86 104.04(10) . .
C85 N2 Ni1 128.02(8) . .
C86 N2 Ni1 127.94(8) . .
C87 C83 N3 125.11(11) . .
C87 C83 C89 123.36(11) . .
N3 C83 C89 111.52(11) . .
C88 C84 N1 125.23(11) . .
C88 C84 C91 123.09(11) . .
N1 C84 C91 111.66(11) . .
N2 C85 C87 125.03(12) . .
N2 C85 C90 111.80(11) . .
C87 C85 C90 123.17(12) . .
C88 C86 N2 125.02(12) . .
C88 C86 C92 123.30(12) . .
N2 C86 C92 111.68(11) . .
C83 C87 C85 123.93(12) . .
C83 C87 H87 118.0 . .
C85 C87 H87 118.0 . .
C84 C88 C86 123.81(12) . .
C84 C88 H88 118.1 . .
C86 C88 H88 118.1 . .
C89 C89 C83 106.42(7) 6_565 .
C89 C89 C93 129.04(7) 6_565 .
C83 C89 C93 124.39(12) . .
C92 C90 C85 106.15(11) . .
C92 C90 C94 129.34(13) . .
C85 C90 C94 124.49(12) . .
C91 C91 C84 106.27(8) 6_565 .
C91 C91 C95 128.95(8) 6_565 .
C84 C91 C95 124.66(12) . .
C90 C92 C86 106.33(11) . .
C90 C92 C96 129.31(13) . .
C86 C92 C96 124.33(12) . .
C89 C93 C97 112.01(11) . .
C89 C93 H93A 109.2 . .
C97 C93 H93A 109.2 . .
C89 C93 H93B 109.2 . .
C97 C93 H93B 109.2 . .
H93A C93 H93B 107.9 . .
C90 C94 C99 113.17(14) . .
C90 C94 H94A 108.9 . .
C99 C94 H94A 108.9 . .
C90 C94 H94B 108.9 . .
C99 C94 H94B 108.9 . .
H94A C94 H94B 107.8 . .
C91 C95 C98 112.95(11) . .
C91 C95 H95A 109.0 . .
C98 C95 H95A 109.0 . .
C91 C95 H95B 109.0 . .
C98 C95 H95B 109.0 . .
H95A C95 H95B 107.8 . .
C92 C96 C100 112.77(13) . .
C92 C96 H96A 109.0 . .
C100 C96 H96A 109.0 . .
C92 C96 H96B 109.0 . .
C100 C96 H96B 109.0 . .
H96A C96 H96B 107.8 . .
C93 C97 H97A 109.5 . .
C93 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C93 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C95 C98 H98A 109.5 . .
C95 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C95 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C94 C99 H99A 109.5 . .
C94 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C94 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C96 C100 H10A 109.5 . .
C96 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C96 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C102 C101 C106 116.8(6) . .
C102 C101 C107 121.4(3) . .
C106 C101 C107 121.8(6) . .
C103 C102 C101 121.6(3) . .
C103 C102 H102 119.2 . .
C101 C102 H102 119.2 . .
C102 C103 C104 120.4(4) . .
C102 C103 H103 119.8 . .
C104 C103 H103 119.8 . .
C105 C104 C103 118.9(4) . .
C105 C104 H104 120.6 . .
C103 C104 H104 120.6 . .
C104 C105 C106 120.5(4) . .
C104 C105 H105 119.8 . .
C106 C105 H105 119.8 . .
C105 C106 C101 121.9(5) . .
C105 C106 H106 119.1 . .
C101 C106 H106 119.1 . .
C109 C108 C113 118.36(19) . .
C109 C108 C114 120.51(19) . .
C113 C108 C114 121.13(19) . .
C110 C109 C108 120.49(19) . .
C110 C109 H109 119.8 . .
C108 C109 H109 119.8 . .
C111 C110 C109 120.7(2) . .
C111 C110 H110 119.7 . .
C109 C110 H110 119.7 . .
C112 C111 C110 119.4(2) . .
C112 C111 H111 120.3 . .
C110 C111 H111 120.3 . .
C111 C112 C113 120.1(2) . .
C111 C112 H112 119.9 . .
C113 C112 H112 119.9 . .
C112 C113 C108 120.9(2) . .
C112 C113 H113 119.5 . .
C108 C113 H113 119.5 . .
C108 C114 H11A 109.6 . .
C108 C114 H11B 109.4 . .
H11A C114 H11B 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 C81 2.533(5) .
Sm1 C80 2.546(3) .
Sm1 C82 2.555(5) 6_565
Sm1 C73 2.573(3) 6_565
Sm1 C70 2.629(3) .
Sm1 C68 2.631(11) .
Sm1 C69 2.681(3) .
Sm2 C80 2.520(3) .
Sm2 C82 2.552(5) 6_565
Sm2 C77 2.573(3) 6_565
Sm2 C81 2.581(5) .
Sm2 C79 2.641(4) .
Sm2 C81 2.737(6) 6_565
Sm2 C73 2.744(3) 6_565
Sm3 C5 2.418(9) .
Sm3 C4 2.590(9) .
Sm3 C22 2.601(9) .
Sm3 C14 2.777(9) 6_565
Sm3 C15 2.785(9) 6_565
Sm3 C6 2.821(9) .
Sm3 C21 2.850(9) .
Sm3 C13 2.870(9) 6_565
Sm4 C70 2.457(7) .
Sm4 C72 2.477(7) 6_565
Sm4 C71 2.536(7) .
Sm4 C69 2.573(7) .
Sm4 C73 2.676(7) 6_565
Sm4 C54 2.697(12) 6_565
Sm4 C70 2.700(7) 6_565
C1 C10 1.414(4) .
C1 C6 1.454(5) .
C1 C2 1.475(4) .
C2 C13 1.409(5) .
C2 C3 1.445(5) .
C3 C16 1.421(5) .
C3 C4 1.463(5) .
C4 C19 1.405(5) .
C4 C5 1.466(5) .
C5 C22 1.409(5) .
C5 C6 1.481(5) .
C6 C7 1.420(8) .
C7 C8 1.411(7) .
C7 C24 1.452(12) .
C8 C9 1.377(5) .
C8 C26 1.446(6) .
C9 C10 1.432(5) .
C9 C29 1.448(5) .
C10 C11 1.465(5) .
C11 C12 1.340(8) .
C11 C30 1.419(6) .
C12 C13 1.454(8) .
C12 C33 1.468(15) .
C13 C14 1.442(5) .
C14 C15 1.365(6) .
C14 C34 1.444(6) .
C15 C16 1.420(6) .
C15 C37 1.451(8) .
C16 C17 1.454(7) .
C17 C18 1.304(8) .
C17 C38 1.443(6) .
C18 C41 1.447(8) .
C18 C19 1.475(5) .
C19 C20 1.422(9) .
C20 C21 1.408(6) .
C20 C42 1.414(8) .
C21 C22 1.439(5) .
C21 C45 1.440(6) .
C22 C23 1.446(5) .
C23 C24 1.286(10) .
C23 C46 1.437(6) .
C24 C25 1.569(10) .
C25 C48 1.414(7) .
C25 C26 1.438(7) .
C26 C27 1.385(5) .
C27 C28 1.449(11) .
C27 C50 1.451(6) .
C28 C29 1.370(6) .
C28 C52 1.435(8) .
C29 C30 1.447(5) .
C30 C31 1.425(5) .
C31 C32 1.465(7) .
C31 C53 1.488(7) .
C32 C33 1.326(14) .
C32 C56 1.468(7) .
C33 C34 1.501(15) .
C34 C35 1.386(6) .
C35 C57 1.434(6) .
C35 C36 1.469(6) .
C36 C37 1.365(7) .
C36 C59 1.388(18) .
C37 C38 1.421(6) .
C38 C39 1.403(5) .
C39 C60 1.466(5) .
C39 C40 1.546(4) .
C41 C40 1.375(4) .
C41 C42 1.427(6) .
C42 C43 1.390(6) .
C43 C44 1.40(2) .
C43 C64 1.433(6) .
C44 C45 1.424(17) .
C44 C66 1.437(19) .
C45 C46 1.445(6) .
C46 C47 1.392(6) .
C47 C67 1.466(5) .
C47 C48 1.492(6) .
C48 C49 1.457(8) .
C49 C69 1.409(12) .
C49 C50 1.438(11) .
C50 C51 1.444(6) .
C51 C71 1.398(4) .
C51 C52 1.442(5) .
C52 C53 1.412(6) .
C53 C54 1.403(13) .
C54 C72 1.433(11) .
C54 C55 1.450(9) .
C55 C56 1.413(5) .
C55 C74 1.447(9) .
C56 C57 1.412(6) .
C57 C58 1.448(5) .
C58 C75 1.420(5) .
C58 C59 1.45(2) .
C59 C60 1.46(2) .
C60 C61 1.421(5) .
C61 C76 1.434(5) .
C61 C62 1.438(5) .
C62 C78 1.407(4) .
C62 C63 1.427(5) .
C63 C64 1.418(5) .
C63 C40 1.434(4) .
C64 C65 1.446(6) .
C65 C79 1.421(6) .
C65 C66 1.445(5) .
C66 C67 1.408(6) .
C67 C68 1.425(13) .
C68 C69 1.431(14) .
C68 C80 1.443(8) .
C69 C70 1.423(6) .
C70 C71 1.398(4) .
C70 C81 1.458(7) .
C72 C73 1.449(5) .
C72 C71 1.473(4) .
C73 C82 1.443(7) .
C73 C74 1.454(11) .
C74 C75 1.426(12) .
C75 C76 1.426(5) .
C76 C77 1.460(6) .
C77 C78 1.396(4) .
C77 C82 1.432(6) .
C79 C80 1.406(6) .
C79 C78 1.503(4) .
C80 C81 1.453(6) .
C81 C82 1.426(6) .
C40 C41 1.375(4) 6_565
C40 C63 1.434(4) 6_565
C40 C39 1.546(4) 6_565
C71 C70 1.398(4) 6_565
C71 C51 1.398(4) 6_565
C71 C72 1.473(4) 6_565
C78 C77 1.396(4) 6_565
C78 C62 1.407(4) 6_565
C78 C79 1.503(4) 6_565
Ni1 N3 1.9569(14) .
Ni1 N1 1.9572(14) .
Ni1 N2 1.9588(11) .
N1 C84 1.3768(15) .
N3 C83 1.3787(15) .
N2 C85 1.3750(16) .
N2 C86 1.3791(16) .
C83 C87 1.3745(18) .
C83 C89 1.4487(16) .
C84 C88 1.3766(19) .
C84 C91 1.4472(17) .
C85 C87 1.3785(17) .
C85 C90 1.4467(19) .
C86 C88 1.3787(17) .
C86 C92 1.4443(19) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C89 C89 1.356(3) 6_565
C89 C93 1.4991(18) .
C90 C92 1.3623(18) .
C90 C94 1.502(2) .
C91 C91 1.360(3) 6_565
C91 C95 1.4977(18) .
C92 C96 1.504(2) .
C93 C97 1.5317(19) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C99 1.531(2) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 C98 1.532(2) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 C100 1.522(3) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C101 C102 1.386(4) .
C101 C106 1.395(12) .
C101 C107 1.497(6) .
C102 C103 1.373(6) .
C102 H102 0.9500 .
C103 C104 1.389(6) .
C103 H103 0.9500 .
C104 C105 1.369(7) .
C104 H104 0.9500 .
C105 C106 1.372(18) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 H10D 0.9800 .
C107 H10E 0.9800 .
C107 H10F 0.9800 .
C108 C109 1.392(3) .
C108 C113 1.396(3) .
C108 C114 1.493(3) .
C109 C110 1.389(3) .
C109 H109 0.9500 .
C110 C111 1.384(3) .
C110 H110 0.9500 .
C111 C112 1.383(3) .
C111 H111 0.9500 .
C112 C113 1.389(3) .
C112 H112 0.9500 .
C113 H113 0.9500 .
C114 H11A 0.9593 .
C114 H11B 0.9600 .
