#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:37:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178956 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/85/4118546.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_4118546
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@C82.NiOEP.2toluene 0.6667/0.3333 C3v(7)/Cs(6)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.050(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3373(11)
_cell_length_b                   14.8267(11)
_cell_length_c                   20.4311(11)
_cell_measurement_reflns_used    7870
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.7
_cell_volume                     7617.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'Apex2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL, XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61700
_diffrn_reflns_theta_full        30.99
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       block
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         12552
_refine_ls_number_restraints     1065
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0690
_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)+(0.0482P)²+31.5695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                10309
_reflns_number_total             12552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja304867j_si_001.cif
_cod_data_source_block           mn1894
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4118546
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 0.79189(9) 0.44905(12) 0.87291(9) 0.0478(4) Uani 0.15 1 d PU . .
Sm2 Sm 0.76920(6) 0.4832(2) 0.85819(8) 0.0529(9) Uani 0.14 1 d PU . .
Sm3 Sm 0.79759(9) 0.5000 0.88658(9) 0.0648(7) Uani 0.10 1 d SPU . .
Sm4 Sm 0.8541(3) 0.5813(5) 0.8084(4) 0.099(2) Uani 0.05 1 d PU . .
Sm5 Sm 0.8457(3) 0.5773(3) 0.7760(3) 0.0483(15) Uani 0.04 1 d PU . .
Sm6 Sm 0.8225(7) 0.5442(12) 0.7401(9) 0.095(4) Uiso 0.02 1 d PU . .
C1 C 0.8397(3) 0.5276(6) 0.6260(3) 0.072(4) Uani 0.50 1 d PDU . -1
C2 C 0.8823(3) 0.4573(5) 0.6513(3) 0.0512(17) Uani 0.50 1 d PDU . -1
C3 C 0.9244(2) 0.4886(9) 0.6923(3) 0.056(3) Uani 0.50 1 d PDU . -1
C4 C 0.9312(3) 0.5863(5) 0.7179(4) 0.0485(19) Uani 0.50 1 d PDU . -1
C5 C 0.8923(3) 0.6471(5) 0.6960(4) 0.0427(16) Uani 0.50 1 d PDU . -1
C6 C 0.8446(3) 0.6150(4) 0.6463(4) 0.0457(17) Uani 0.50 1 d PDU . -1
C7 C 0.7967(4) 0.6628(8) 0.6488(8) 0.046(3) Uani 0.50 1 d PDU . -1
C8 C 0.7458(3) 0.6293(5) 0.6315(4) 0.047(2) Uani 0.50 1 d PDU . -1
C9 C 0.7421(3) 0.5356(4) 0.6129(3) 0.0456(15) Uani 0.50 1 d PDU . -1
C10 C 0.7898(3) 0.4890(9) 0.6081(3) 0.053(2) Uani 0.50 1 d PDU . -1
C11 C 0.7743(5) 0.3919(6) 0.6249(4) 0.077(3) Uani 0.50 1 d PDU . -1
C12 C 0.8119(5) 0.3343(10) 0.6458(9) 0.070(4) Uani 0.50 1 d PDU . -1
C13 C 0.8700(4) 0.3657(7) 0.6576(5) 0.082(4) Uani 0.50 1 d PDU . -1
C14 C 0.8969(4) 0.3131(7) 0.7075(5) 0.067(3) Uani 0.50 1 d PDU . -1
C15 C 0.9395(4) 0.3483(7) 0.7520(4) 0.098(4) Uani 0.50 1 d PDU . -1
C16 C 0.9539(4) 0.4343(6) 0.7391(5) 0.075(3) Uani 0.50 1 d PDU . -1
C17 C 0.9752(7) 0.4378(8) 0.8106(6) 0.097(6) Uani 0.33 1 d PDU . -1
C18 C 0.9805(5) 0.5218(6) 0.8304(6) 0.046(3) Uani 0.33 1 d PDU . -1
C17A C 0.9795(5) 0.4973(7) 0.7904(7) 0.037(3) Uani 0.17 1 d SPDU . -1
C18A C 0.9812(11) 0.4728(7) 0.8562(8) 0.049(6) Uani 0.17 1 d PDU . -1
C19 C 0.9633(3) 0.5934(5) 0.7784(5) 0.0495(18) Uani 0.50 1 d PDU . -1
C20 C 0.9537(4) 0.6642(7) 0.8210(5) 0.044(2) Uani 0.50 1 d PDU . -1
C21 C 0.9143(3) 0.7300(5) 0.7964(5) 0.063(3) Uani 0.50 1 d PDU . -1
C22 C 0.8870(3) 0.7201(5) 0.7341(5) 0.054(2) Uani 0.50 1 d PDU . -1
C23 C 0.8338(3) 0.7618(5) 0.7454(6) 0.060(3) Uani 0.50 1 d PDU . -1
C24 C 0.7933(4) 0.7345(11) 0.7020(7) 0.063(4) Uani 0.50 1 d PDU . -1
C25 C 0.7396(4) 0.7263(10) 0.7215(5) 0.037(2) Uani 0.50 1 d PDU . -1
C26 C 0.7109(3) 0.6612(6) 0.6777(4) 0.0416(18) Uani 0.50 1 d PDU . -1
C27 C 0.6751(2) 0.6073(5) 0.6992(4) 0.0493(16) Uani 0.50 1 d PDU . -1
C28 C 0.6704(2) 0.5092(9) 0.6787(3) 0.064(2) Uani 0.50 1 d PDU . -1
C29 C 0.7025(3) 0.4775(4) 0.6381(3) 0.054(2) Uani 0.50 1 d PDU . -1
C30 C 0.7226(4) 0.3867(5) 0.6491(4) 0.057(2) Uani 0.50 1 d PDU . -1
C31 C 0.7127(4) 0.3337(7) 0.7042(3) 0.052(3) Uani 0.50 1 d PDU . -1
C32 C 0.7558(5) 0.2725(11) 0.7272(5) 0.052(4) Uani 0.50 1 d PDU . -1
C33 C 0.8029(4) 0.2685(9) 0.6952(5) 0.071(4) Uani 0.50 1 d PDU . -1
C34 C 0.8559(4) 0.2537(7) 0.7290(5) 0.083(4) Uani 0.50 1 d PDU . -1
C35 C 0.8615(5) 0.2317(6) 0.7916(4) 0.089(4) Uani 0.50 1 d PDU . -1
C36 C 0.9102(3) 0.2649(6) 0.8369(4) 0.061(2) Uani 0.50 1 d PDU . -1
C37 C 0.9458(7) 0.3178(9) 0.8173(8) 0.105(6) Uani 0.50 1 d PDU . -1
C38 C 0.9666(4) 0.3833(8) 0.8650(5) 0.069(3) Uani 0.50 1 d PDU . -1
C39 C 0.9498(2) 0.4003(5) 0.9263(4) 0.0526(18) Uani 0.50 1 d PDU . -1
C40 C 0.9529(2) 0.4943(8) 0.9449(3) 0.065(3) Uani 0.50 1 d PDU . -1
C41 C 0.9751(3) 0.5455(5) 0.8972(4) 0.0551(19) Uani 0.50 1 d PDU . -1
C42 C 0.9595(3) 0.6384(6) 0.8904(4) 0.053(2) Uani 0.50 1 d PDU . -1
C43 C 0.9272(3) 0.6754(6) 0.9284(5) 0.053(2) Uani 0.50 1 d PDU . -1
C44 C 0.8837(5) 0.7400(11) 0.9029(6) 0.084(5) Uani 0.50 1 d PDU . -1
C45 C 0.8816(4) 0.7682(7) 0.8424(5) 0.097(4) Uani 0.50 1 d PDU . -1
C46 C 0.8271(5) 0.7816(11) 0.8131(7) 0.089(5) Uani 0.50 1 d PDU . -1
C47 C 0.7774(5) 0.7621(5) 0.8335(4) 0.074(3) Uani 0.50 1 d PDU . -1
C48 C 0.7322(4) 0.7298(5) 0.7887(4) 0.060(2) Uani 0.50 1 d PDU . -1
C49 C 0.6929(6) 0.6710(10) 0.8121(4) 0.048(3) Uani 0.50 1 d PDU . -1
C50 C 0.6640(3) 0.6124(6) 0.7671(4) 0.050(2) Uani 0.50 1 d PDU . -1
C51 C 0.6510(2) 0.5219(4) 0.7873(3) 0.0456(19) Uani 0.50 1 d PDU . -1
C52 C 0.6563(2) 0.4593(4) 0.7345(3) 0.0453(15) Uani 0.50 1 d PDU . -1
C53 C 0.6775(3) 0.3725(5) 0.7478(4) 0.0434(18) Uani 0.50 1 d PDU . -1
C54 C 0.6843(8) 0.3451(11) 0.8144(4) 0.048(3) Uani 0.50 1 d PDU . -1
C55 C 0.7272(2) 0.2841(4) 0.8394(3) 0.0365(12) Uani 0.50 1 d PDU . -1
C56 C 0.7607(3) 0.2480(5) 0.7962(3) 0.0430(16) Uani 0.50 1 d PDU . -1
C57 C 0.8127(4) 0.2267(9) 0.8223(4) 0.045(2) Uani 0.50 1 d PDU . -1
C58 C 0.8344(2) 0.2481(4) 0.8900(3) 0.0374(12) Uani 0.50 1 d PDU . -1
C59 C 0.8909(3) 0.2716(8) 0.8999(4) 0.043(3) Uani 0.50 1 d PDU . -1
C60 C 0.9091(3) 0.3407(5) 0.9443(4) 0.0438(19) Uani 0.50 1 d PDU . -1
C61 C 0.8750(3) 0.3792(5) 0.9861(3) 0.0402(16) Uani 0.50 1 d PDU . -1
C62 C 0.8770(3) 0.4733(4) 1.0060(3) 0.0484(17) Uani 0.50 1 d PDU . -1
C63 C 0.9151(3) 0.5327(4) 0.9847(3) 0.054(2) Uani 0.50 1 d PDU . -1
C64 C 0.9020(4) 0.6247(5) 0.9764(4) 0.060(3) Uani 0.50 1 d PDU . -1
C65 C 0.8485(4) 0.6565(5) 0.9821(4) 0.057(3) Uani 0.50 1 d PDU . -1
C66 C 0.8361(4) 0.7283(5) 0.9347(4) 0.068(3) Uani 0.50 1 d PDU . -1
C67 C 0.7839(4) 0.7342(6) 0.9023(4) 0.080(3) Uani 0.50 1 d PDU . -1
C68 C 0.7443(5) 0.6796(7) 0.9251(5) 0.069(4) Uani 0.50 1 d PDU . -1
C69 C 0.6997(3) 0.6475(5) 0.8794(4) 0.062(2) Uani 0.50 1 d PDU . -1
C70 C 0.6836(2) 0.5609(5) 0.9011(4) 0.0454(15) Uani 0.50 1 d PDU . -1
C71 C 0.66184(19) 0.4955(6) 0.8544(3) 0.0490(14) Uani 0.50 1 d PDU . -1
C72 C 0.6766(2) 0.4045(5) 0.8676(3) 0.0407(13) Uani 0.50 1 d PDU . -1
C73 C 0.7127(2) 0.3783(4) 0.9258(3) 0.0431(14) Uani 0.50 1 d PDU . -1
C74 C 0.7455(3) 0.3034(6) 0.9072(4) 0.0348(17) Uani 0.50 1 d PDU . -1
C75 C 0.7997(2) 0.2888(4) 0.9333(3) 0.0359(12) Uani 0.50 1 d PDU . -1
C76 C 0.8204(3) 0.3517(5) 0.9823(3) 0.0397(14) Uani 0.50 1 d PDU . -1
C77 C 0.7887(3) 0.4283(5) 1.0002(4) 0.0421(17) Uani 0.50 1 d PDU . -1
C78 C 0.8250(2) 0.5044(7) 1.0150(2) 0.0490(17) Uani 0.50 1 d PDU . -1
C79 C 0.8094(4) 0.5947(6) 1.0002(4) 0.054(3) Uani 0.50 1 d PDU . -1
C80 C 0.7564(3) 0.6094(5) 0.9724(3) 0.0541(19) Uani 0.50 1 d PDU . -1
C81 C 0.7200(4) 0.5333(5) 0.9593(5) 0.048(2) Uani 0.50 1 d PDU . -1
C82 C 0.7359(3) 0.4432(5) 0.9714(5) 0.047(2) Uani 0.50 1 d PDU . -1
Ni1 Ni 0.984708(15) 0.5000 0.580682(19) 0.01488(9) Uani 1 2 d S . .
N1 N 1.04378(10) 0.5000 0.65190(12) 0.0184(5) Uani 1 2 d S . .
N3 N 0.92420(10) 0.5000 0.51138(12) 0.0167(4) Uani 1 2 d S . .
N2 N 0.98358(7) 0.63219(12) 0.58214(9) 0.0193(3) Uani 1 1 d . . .
C83 C 0.89727(8) 0.57318(14) 0.48254(10) 0.0177(4) Uani 1 1 d . . .
C84 C 1.06866(8) 0.57327(16) 0.68342(10) 0.0207(4) Uani 1 1 d . . .
C85 C 0.94956(8) 0.68877(14) 0.54429(11) 0.0208(4) Uani 1 1 d . . .
C86 C 1.01637(9) 0.68900(15) 0.62183(11) 0.0217(4) Uani 1 1 d . . .
C87 C 0.90962(8) 0.66170(15) 0.49693(11) 0.0211(4) Uani 1 1 d . . .
H87 H 0.8892 0.7070 0.4726 0.025 Uiso 1 1 calc R . .
C88 C 1.05686(9) 0.66201(16) 0.66865(11) 0.0225(4) Uani 1 1 d . . .
H88 H 1.0779 0.7073 0.6922 0.027 Uiso 1 1 calc R . .
C89 C 0.85282(8) 0.54553(15) 0.43545(10) 0.0193(4) Uani 1 1 d . . .
C90 C 0.96062(9) 0.78224(16) 0.56085(14) 0.0272(5) Uani 1 1 d . . .
C91 C 1.10878(9) 0.54566(18) 0.73612(11) 0.0253(5) Uani 1 1 d . . .
C92 C 1.00241(9) 0.78223(16) 0.60923(14) 0.0284(5) Uani 1 1 d . . .
C93 C 0.81340(9) 0.60942(17) 0.39957(11) 0.0243(4) Uani 1 1 d . . .
H93A H 0.7954 0.5794 0.3596 0.029 Uiso 1 1 calc R . .
H93B H 0.8324 0.6628 0.3853 0.029 Uiso 1 1 calc R . .
C94 C 0.92895(11) 0.86004(17) 0.53005(18) 0.0406(7) Uani 1 1 d . . .
H94A H 0.9258 0.8541 0.4815 0.049 Uiso 1 1 calc R . .
H94B H 0.9483 0.9168 0.5423 0.049 Uiso 1 1 calc R . .
C95 C 1.14040(10) 0.6093(2) 0.78284(12) 0.0311(5) Uani 1 1 d . . .
H95A H 1.1520 0.6611 0.7576 0.037 Uiso 1 1 calc R . .
H95B H 1.1727 0.5779 0.8037 0.037 Uiso 1 1 calc R . .
C96 C 1.02917(11) 0.86017(18) 0.64650(17) 0.0403(7) Uani 1 1 d . . .
H96A H 1.0196 0.9166 0.6219 0.048 Uiso 1 1 calc R . .
H96B H 1.0682 0.8525 0.6492 0.048 Uiso 1 1 calc R . .
C97 C 0.77163(10) 0.6401(2) 0.44295(13) 0.0350(6) Uani 1 1 d . . .
H97A H 0.7457 0.6793 0.4173 0.052 Uiso 1 1 calc R . .
H97B H 0.7891 0.6733 0.4811 0.052 Uiso 1 1 calc R . .
H97C H 0.7534 0.5872 0.4582 0.052 Uiso 1 1 calc R . .
C98 C 1.10898(12) 0.6444(2) 0.83679(13) 0.0363(6) Uani 1 1 d . . .
H98A H 1.1317 0.6841 0.8665 0.054 Uiso 1 1 calc R . .
H98B H 1.0971 0.5934 0.8618 0.054 Uiso 1 1 calc R . .
H98C H 1.0779 0.6782 0.8166 0.054 Uiso 1 1 calc R . .
C99 C 0.87290(12) 0.8659(2) 0.5514(2) 0.0501(9) Uani 1 1 d . . .
H99A H 0.8540 0.9175 0.5297 0.075 Uiso 1 1 calc R . .
H99B H 0.8757 0.8736 0.5993 0.075 Uiso 1 1 calc R . .
H99C H 0.8533 0.8103 0.5388 0.075 Uiso 1 1 calc R . .
C100 C 1.01363(13) 0.8689(2) 0.7163(2) 0.0554(10) Uani 1 1 d . . .
H10A H 1.0329 0.9195 0.7389 0.083 Uiso 1 1 calc R . .
H10B H 1.0228 0.8131 0.7408 0.083 Uiso 1 1 calc R . .
H10C H 0.9753 0.8796 0.7139 0.083 Uiso 1 1 calc R . .
C101 C 0.81493(15) 0.0000 0.81423(18) 0.0304(7) Uani 1 2 d S . .
C102 C 0.86996(15) 0.0000 0.82301(19) 0.0316(7) Uani 1 2 d S . .
H102 H 0.8887 0.0000 0.8663 0.038 Uiso 1 2 calc SR . .
C103 C 0.89793(16) 0.0000 0.7682(2) 0.0370(9) Uani 1 2 d S . .
H103 H 0.9357 0.0000 0.7745 0.044 Uiso 1 2 calc SR . .
C104 C 0.87156(16) 0.0000 0.70548(19) 0.0339(8) Uani 1 2 d S . .
H104 H 0.8911 0.0000 0.6686 0.041 Uiso 1 2 calc SR . .
C105 C 0.81672(16) 0.0000 0.6959(2) 0.0353(8) Uani 1 2 d S . .
H105 H 0.7983 0.0000 0.6525 0.042 Uiso 1 2 calc SR . .
C106 C 0.78863(16) 0.0000 0.7504(2) 0.0365(8) Uani 1 2 d S . .
H106 H 0.7509 0.0000 0.7438 0.044 Uiso 1 2 calc SR . .
C107 C 0.78324(15) 0.0000 0.87424(17) 0.0317(8) Uani 1 2 d S . .
H10D H 0.8073 0.0000 0.9145 0.047 Uiso 1 2 d SR . .
H10E H 0.7613 0.0526 0.8726 0.047 Uiso 1 1 d R . .
C108 C 0.5495(2) 0.4424(4) 0.9359(3) 0.0326(11) Uani 0.50 1 d P A -1
C109 C 0.5814(2) 0.4830(4) 0.9866(3) 0.036(2) Uani 0.50 1 d P A -1
H109 H 0.6024 0.4466 1.0179 0.043 Uiso 0.50 1 calc PR A -1
C110 C 0.5834(3) 0.5762(6) 0.9931(4) 0.0510(17) Uani 0.50 1 d P A -1
H110 H 0.6050 0.6025 1.0294 0.061 Uiso 0.50 1 calc PR A -1
C111 C 0.5539(4) 0.6321(6) 0.9464(4) 0.0450(19) Uani 0.50 1 d P A -1
H111 H 0.5560 0.6959 0.9495 0.054 Uiso 0.50 1 calc PR A -1
C112 C 0.5218(3) 0.5901(5) 0.8960(3) 0.0550(19) Uani 0.50 1 d P A -1
H112 H 0.5004 0.6258 0.8644 0.066 Uiso 0.50 1 calc PR A -1
C113 C 0.5202(2) 0.504(2) 0.8909(3) 0.050(2) Uani 0.50 1 d P A -1
H113 H 0.4980 0.4791 0.8545 0.060 Uiso 0.50 1 calc PR A -1
C114 C 0.5469(4) 0.3389(6) 0.9285(5) 0.0454(19) Uani 0.50 1 d P A -1
H11A H 0.5827 0.3136 0.9391 0.068 Uiso 0.50 1 calc PR A -1
H11B H 0.5330 0.3233 0.8831 0.068 Uiso 0.50 1 calc PR A -1
H11C H 0.5234 0.3141 0.9588 0.068 Uiso 0.50 1 calc PR A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
C80 Sm1 C68 32.88(19) 6_565 6_565
C80 Sm1 C74 42.7(2) 6_565 .
C68 Sm1 C74 9.9(3) 6_565 .
C80 Sm1 C82 21.0(2) 6_565 .
C68 Sm1 C82 47.4(3) 6_565 .
C74 Sm1 C82 57.0(2) . .
C80 Sm1 C73 31.3(2) 6_565 .
C68 Sm1 C73 26.2(3) 6_565 .
C74 Sm1 C73 32.66(16) . .
C82 Sm1 C73 31.50(18) . .
C80 Sm1 C77 24.4(3) 6_565 .
C68 Sm1 C77 55.0(3) 6_565 .
C74 Sm1 C77 64.2(2) . .
C82 Sm1 C77 31.28(16) . .
C73 Sm1 C77 54.9(2) . .
C70 Sm2 C81 33.67(19) 6_565 6_565
C70 Sm2 C73 27.7(2) 6_565 .
C81 Sm2 C73 33.2(2) 6_565 .
C70 Sm2 C82 41.6(2) 6_565 .
C81 Sm2 C82 12.4(2) 6_565 .
C73 Sm2 C82 31.31(18) . .
C70 Sm2 C81 45.1(2) 6_565 .
C81 Sm2 C81 21.8(4) 6_565 .
C73 Sm2 C81 54.2(2) . .
C82 Sm2 C81 30.99(17) . .
C70 Sm2 C72 18.88(18) 6_565 .
C81 Sm2 C72 51.2(2) 6_565 .
C73 Sm2 C72 32.21(16) . .
C82 Sm2 C72 56.8(2) . .
C81 Sm2 C72 63.9(2) . .
C70 Sm2 C69 31.76(17) 6_565 6_565
C81 Sm2 C69 53.6(2) 6_565 6_565
C73 Sm2 C69 22.5(2) . 6_565
C82 Sm2 C69 53.7(2) . 6_565
C81 Sm2 C69 72.3(2) . 6_565
C72 Sm2 C69 21.2(2) . 6_565
C77 Sm3 C77 48.5(3) . 6_565
C77 Sm3 C82 31.48(17) . .
C77 Sm3 C82 54.0(2) 6_565 .
C77 Sm3 C82 54.0(2) . 6_565
C77 Sm3 C82 31.48(17) 6_565 6_565
C82 Sm3 C82 37.6(3) . 6_565
C77 Sm3 C78 30.3(3) . 6_565
C77 Sm3 C78 32.58(18) 6_565 6_565
C82 Sm3 C78 55.7(2) . 6_565
C82 Sm3 C78 56.8(2) 6_565 6_565
C77 Sm3 C78 32.58(18) . .
C77 Sm3 C78 30.3(3) 6_565 .
C82 Sm3 C78 56.8(2) . .
C82 Sm3 C78 55.7(2) 6_565 .
C78 Sm3 C78 2.8(5) 6_565 .
C21 Sm4 C36 18.0(2) . 6_565
C21 Sm4 C22 29.27(19) . .
C36 Sm4 C22 45.7(3) 6_565 .
C21 Sm4 C37 23.5(3) . 6_565
C36 Sm4 C37 27.4(2) 6_565 6_565
C22 Sm4 C37 47.0(4) . 6_565
C5 Sm5 C22 31.6(3) . .
C5 Sm5 C14 13.9(2) . 6_565
C22 Sm5 C14 17.8(3) . 6_565
C5 Sm5 C4 31.6(2) . .
C22 Sm5 C4 53.6(3) . .
C14 Sm5 C4 38.8(3) 6_565 .
C5 Sm5 C13 19.7(3) . 6_565
C22 Sm5 C13 45.1(3) . 6_565
C14 Sm5 C13 30.4(2) 6_565 6_565
C4 Sm5 C13 44.1(3) . 6_565
C5 Sm5 C6 34.9(2) . .
C22 Sm5 C6 57.1(3) . .
C14 Sm5 C6 44.6(3) 6_565 .
C4 Sm5 C6 56.7(2) . .
C13 Sm5 C6 15.2(2) 6_565 .
C6 Sm6 C1 33.2(3) . .
C6 Sm6 C2 34.3(3) . 6_565
C1 Sm6 C2 27.1(3) . 6_565
C6 Sm6 C13 15.8(3) . 6_565
C1 Sm6 C13 43.1(5) . 6_565
C2 Sm6 C13 32.2(3) 6_565 6_565
C6 Sm6 C5 36.6(3) . .
C1 Sm6 C5 61.0(5) . .
C2 Sm6 C5 41.5(4) 6_565 .
C13 Sm6 C5 20.8(3) 6_565 .
C6 Sm6 C7 32.9(4) . .
C1 Sm6 C7 55.8(5) . .
C2 Sm6 C7 66.8(5) 6_565 .
C13 Sm6 C7 43.1(4) 6_565 .
C5 Sm6 C7 58.0(5) . .
C6 Sm6 C12 25.1(4) . 6_565
C1 Sm6 C12 51.8(5) . 6_565
C2 Sm6 C12 59.4(5) 6_565 6_565
C13 Sm6 C12 34.3(3) 6_565 6_565
C5 Sm6 C12 49.6(4) . 6_565
C7 Sm6 C12 8.8(4) . 6_565
C6 C1 C10 121.2(7) . .
C6 C1 C2 120.4(6) . .
C10 C1 C2 112.6(8) . .
C6 C1 Sm6 68.5(6) . .
C10 C1 Sm6 91.7(6) . .
C2 C1 Sm6 87.0(6) . .
C6 C1 Sm6 97.7(6) . 6_565
C10 C1 Sm6 79.9(6) . 6_565
C2 C1 Sm6 67.5(5) . 6_565
C3 C2 C13 116.2(9) . .
C3 C2 C1 116.2(7) . .
C13 C2 C1 121.9(7) . .
C3 C2 Sm6 93.1(6) . 6_565
C13 C2 Sm6 76.2(6) . 6_565
C1 C2 Sm6 77.7(6) . 6_565
C3 C2 Sm6 83.6(5) . .
C13 C2 Sm6 103.9(6) . .
C1 C2 Sm6 59.8(5) . .
C3 C2 Sm5 80.0(4) . 6_565
C13 C2 Sm5 69.1(4) . 6_565
C1 C2 Sm5 97.4(4) . 6_565
C2 C3 C16 122.8(10) . .
C2 C3 C4 125.4(8) . .
C16 C3 C4 106.3(7) . .
C2 C3 Sm6 59.2(5) . 6_565
C16 C3 Sm6 95.5(7) . 6_565
C4 C3 Sm6 96.4(5) . 6_565
C2 C3 Sm5 73.1(4) . 6_565
C16 C3 Sm5 75.8(5) . 6_565
C4 C3 Sm5 99.8(4) . 6_565
C2 C3 Sm6 69.6(5) . .
C16 C3 Sm6 110.3(6) . .
C4 C3 Sm6 72.3(5) . .
C5 C4 C19 123.7(8) . .
C5 C4 C3 117.4(8) . .
C19 C4 C3 113.6(6) . .
C5 C4 Sm5 64.8(4) . .
C19 C4 Sm5 91.4(5) . .
C3 C4 Sm5 92.3(4) . .
C5 C4 Sm4 72.8(4) . .
C19 C4 Sm4 78.3(4) . .
C3 C4 Sm4 97.9(4) . .
C5 C4 Sm6 62.2(5) . .
C19 C4 Sm6 109.6(6) . .
C3 C4 Sm6 77.4(5) . .
C22 C5 C4 117.2(8) . .
C22 C5 C6 119.9(6) . .
C4 C5 C6 118.9(7) . .
C22 C5 Sm5 81.9(5) . .
C4 C5 Sm5 83.6(4) . .
C6 C5 Sm5 84.5(4) . .
C22 C5 Sm6 98.8(6) . .
C4 C5 Sm6 89.7(6) . .
C6 C5 Sm6 62.4(5) . .
C22 C5 Sm4 74.7(5) . .
C4 C5 Sm4 79.0(4) . .
C6 C5 Sm4 96.4(4) . .
C1 C6 C7 116.2(7) . .
C1 C6 C5 121.7(6) . .
C7 C6 C5 115.1(7) . .
C1 C6 Sm6 78.3(6) . .
C7 C6 Sm6 84.3(9) . .
C5 C6 Sm6 81.0(6) . .
C1 C6 Sm5 95.2(4) . .
C7 C6 Sm5 88.4(8) . .
C5 C6 Sm5 60.6(4) . .
C8 C7 C6 125.9(8) . .
C8 C7 C24 107.4(9) . .
C6 C7 C24 120.0(10) . .
C8 C7 Sm6 94.9(9) . .
C6 C7 Sm6 62.8(7) . .
C24 C7 Sm6 89.5(11) . .
C8 C7 Sm5 109.9(9) . .
C6 C7 Sm5 63.7(7) . .
C24 C7 Sm5 74.6(9) . .
C7 C8 C9 116.2(7) . .
C7 C8 C26 109.9(8) . .
C9 C8 C26 117.5(7) . .
C7 C8 Sm6 58.0(8) . .
C9 C8 Sm6 78.9(5) . .
C26 C8 Sm6 92.7(6) . .
C10 C9 C8 117.7(8) . .
C10 C9 C29 111.6(6) . .
C8 C9 C29 120.0(6) . .
C1 C10 C9 122.5(10) . .
C1 C10 C11 124.9(8) . .
C9 C10 C11 101.5(7) . .
C1 C10 Sm6 70.4(5) . 6_565
C9 C10 Sm6 100.2(5) . 6_565
C11 C10 Sm6 70.8(5) . 6_565
C1 C10 Sm6 58.9(5) . .
C9 C10 Sm6 86.8(5) . .
C11 C10 Sm6 96.4(5) . .
C12 C11 C30 120.2(9) . .
C12 C11 C10 119.0(10) . .
C30 C11 C10 112.9(7) . .
C12 C11 Sm6 73.1(10) . 6_565
C30 C11 Sm6 93.0(6) . 6_565
C10 C11 Sm6 76.4(5) . 6_565
C11 C12 C33 119.8(11) . .
C11 C12 C13 119.9(11) . .
C33 C12 C13 109.1(11) . .
C11 C12 Sm6 78.4(10) . 6_565
C33 C12 Sm6 87.8(12) . 6_565
C13 C12 Sm6 70.5(8) . 6_565
C11 C12 Sm5 97.0(10) . 6_565
C33 C12 Sm5 74.2(10) . 6_565
C13 C12 Sm5 64.1(7) . 6_565
C14 C13 C2 120.9(9) . .
C14 C13 C12 108.7(9) . .
C2 C13 C12 120.0(10) . .
C14 C13 Sm6 92.2(7) . 6_565
C2 C13 Sm6 71.6(6) . 6_565
C12 C13 Sm6 75.1(9) . 6_565
C14 C13 Sm5 70.5(5) . 6_565
C2 C13 Sm5 81.8(4) . 6_565
C12 C13 Sm5 85.2(8) . 6_565
C13 C14 C15 121.9(9) . .
C13 C14 C34 104.6(9) . .
C15 C14 C34 122.5(9) . .
C13 C14 Sm5 79.1(5) . 6_565
C15 C14 Sm5 79.4(5) . 6_565
C34 C14 Sm5 78.2(5) . 6_565
C13 C14 Sm4 91.4(5) . 6_565
C15 C14 Sm4 70.6(5) . 6_565
C34 C14 Sm4 76.8(5) . 6_565
C13 C14 Sm6 59.8(6) . 6_565
C15 C14 Sm6 92.8(6) . 6_565
C34 C14 Sm6 82.4(6) . 6_565
C16 C15 C37 119.0(7) . .
C16 C15 C14 114.8(10) . .
C37 C15 C14 118.7(9) . .
C16 C15 C17 50.3(6) . .
C37 C15 C17 69.0(5) . .
C14 C15 C17 155.1(9) . .
C16 C15 Sm5 85.1(6) . 6_565
C37 C15 Sm5 87.6(9) . 6_565
C14 C15 Sm5 69.7(5) . 6_565
C17 C15 Sm5 87.9(6) . 6_565
C16 C15 Sm4 88.2(6) . 6_565
C37 C15 Sm4 74.2(9) . 6_565
C14 C15 Sm4 80.5(5) . 6_565
C17 C15 Sm4 79.3(6) . 6_565
C15 C16 C3 122.7(10) . .
C15 C16 C17A 123.7(10) . .
C3 C16 C17A 105.7(8) . .
C15 C16 C17 85.2(8) . .
C3 C16 C17 138.5(9) . .
C15 C16 Sm5 67.4(5) . 6_565
C3 C16 Sm5 76.7(5) . 6_565
C17A C16 Sm5 101.2(6) . 6_565
C17 C16 Sm5 89.3(8) . 6_565
C15 C16 Sm4 65.3(5) . 6_565
C3 C16 Sm4 87.5(5) . 6_565
C17A C16 Sm4 92.0(6) . 6_565
C17 C16 Sm4 76.7(8) . 6_565
C18 C17 C38 108.6(9) . .
C18 C17 C16 110.2(9) . .
C38 C17 C16 132.6(12) . .
C17 C18 C41 120.7(8) . .
C17 C18 C19 115.8(9) . .
C41 C18 C19 116.1(7) . .
C18A C17A C16 118.4(11) . .
C18A C17A C19 112.5(9) . .
C16 C17A C19 113.3(11) . .
C41 C18A C17A 113.0(11) . .
C41 C18A C38 127.6(13) . .
C17A C18A C38 113.3(11) . .
C4 C19 C20 118.7(7) . .
C4 C19 C17A 101.0(7) . .
C20 C19 C17A 132.6(9) . .
C4 C19 C18 130.4(8) . .
C20 C19 C18 98.3(7) . .
C4 C19 Sm4 73.6(4) . .
C20 C19 Sm4 71.1(5) . .
C17A C19 Sm4 99.0(6) . .
C18 C19 Sm4 90.5(6) . .
C4 C19 Sm5 60.6(4) . .
C20 C19 Sm5 79.8(5) . .
C17A C19 Sm5 100.4(6) . .
C18 C19 Sm5 99.0(6) . .
C19 C20 C21 117.0(8) . .
C19 C20 C42 113.7(9) . .
C21 C20 C42 119.9(8) . .
C19 C20 Sm4 80.6(6) . .
C21 C20 Sm4 71.6(5) . .
C42 C20 Sm4 87.5(6) . .
C19 C20 Sm5 73.4(5) . .
C21 C20 Sm5 67.9(5) . .
C42 C20 Sm5 99.3(6) . .
C22 C21 C45 112.4(9) . .
C22 C21 C20 119.8(7) . .
C45 C21 C20 117.8(9) . .
C22 C21 Sm4 76.9(5) . .
C45 C21 Sm4 83.4(5) . .
C20 C21 Sm4 78.0(6) . .
C22 C21 Sm5 63.5(4) . .
C45 C21 Sm5 91.1(5) . .
C20 C21 Sm5 84.1(6) . .
C5 C22 C21 122.9(7) . .
C5 C22 C23 124.3(8) . .
C21 C22 C23 99.8(8) . .
C5 C22 Sm5 66.5(4) . .
C21 C22 Sm5 87.6(5) . .
C23 C22 Sm5 83.1(5) . .
C5 C22 Sm4 77.0(5) . .
C21 C22 Sm4 73.8(5) . .
C23 C22 Sm4 83.5(5) . .
C24 C23 C46 121.8(9) . .
C24 C23 C22 113.6(9) . .
C46 C23 C22 115.8(9) . .
C24 C23 Sm5 84.6(8) . .
C46 C23 Sm5 90.4(8) . .
C22 C23 Sm5 64.3(4) . .
C24 C23 Sm4 95.3(9) . .
C46 C23 Sm4 78.6(8) . .
C22 C23 Sm4 66.0(5) . .
C23 C24 C25 120.5(10) . .
C23 C24 C7 125.2(10) . .
C25 C24 C7 105.7(9) . .
C23 C24 Sm6 88.1(9) . .
C25 C24 Sm6 93.5(10) . .
C7 C24 Sm6 59.7(10) . .
C23 C24 Sm5 69.1(8) . .
C25 C24 Sm5 99.7(10) . .
C7 C24 Sm5 76.0(9) . .
C48 C25 C26 120.6(10) . .
C48 C25 C24 119.9(10) . .
C26 C25 C24 107.4(8) . .
C27 C26 C8 121.2(8) . .
C27 C26 C25 120.6(8) . .
C8 C26 C25 108.6(7) . .
C26 C27 C50 120.5(7) . .
C26 C27 C28 121.4(7) . .
C50 C27 C28 107.2(6) . .
C29 C28 C52 123.1(9) . .
C29 C28 C27 118.9(8) . .
C52 C28 C27 107.1(6) . .
C28 C29 C30 117.9(9) . .
C28 C29 C9 121.0(7) . .
C30 C29 C9 111.0(7) . .
C31 C30 C29 123.0(9) . .
C31 C30 C11 123.4(8) . .
C29 C30 C11 102.2(7) . .
C30 C31 C32 113.9(8) . .
C30 C31 C53 116.6(9) . .
C32 C31 C53 122.8(7) . .
C33 C32 C56 117.3(9) . .
C33 C32 C31 120.9(9) . .
C56 C32 C31 116.3(9) . .
C32 C33 C12 120.3(11) . .
C32 C33 C34 124.4(9) . .
C12 C33 C34 102.6(10) . .
C32 C33 Sm6 86.4(10) . 6_565
C12 C33 Sm6 62.9(10) . 6_565
C34 C33 Sm6 83.3(8) . 6_565
C32 C33 Sm5 89.0(9) . 6_565
C12 C33 Sm5 77.7(10) . 6_565
C34 C33 Sm5 66.1(6) . 6_565
C35 C34 C33 118.9(10) . .
C35 C34 C14 116.5(10) . .
C33 C34 C14 114.5(10) . .
C35 C34 Sm5 83.5(6) . 6_565
C33 C34 Sm5 84.5(7) . 6_565
C14 C34 Sm5 69.7(5) . 6_565
C35 C34 Sm4 71.0(6) . 6_565
C33 C34 Sm4 93.4(7) . 6_565
C14 C34 Sm4 74.1(5) . 6_565
C34 C35 C57 116.0(10) . .
C34 C35 C36 119.5(10) . .
C57 C35 C36 114.9(7) . .
C34 C35 Sm4 82.7(6) . 6_565
C57 C35 Sm4 85.7(7) . 6_565
C36 C35 Sm4 70.7(5) . 6_565
C34 C35 Sm5 69.5(6) . 6_565
C57 C35 Sm5 89.1(7) . 6_565
C36 C35 Sm5 80.9(5) . 6_565
C37 C36 C59 124.1(11) . .
C37 C36 C35 123.3(10) . .
C59 C36 C35 103.1(7) . .
C37 C36 Sm4 77.9(10) . 6_565
C59 C36 Sm4 84.7(6) . 6_565
C35 C36 Sm4 77.2(5) . 6_565
C37 C36 Sm5 76.5(10) . 6_565
C59 C36 Sm5 95.1(6) . 6_565
C35 C36 Sm5 69.3(4) . 6_565
C36 C37 C15 119.2(13) . .
C36 C37 C38 114.5(13) . .
C15 C37 C38 114.9(7) . .
C36 C37 Sm4 74.7(9) . 6_565
C15 C37 Sm4 76.5(9) . 6_565
C38 C37 Sm4 85.0(9) . 6_565
C17 C37 Sm4 80.0(8) . 6_565
C36 C37 Sm5 78.7(9) . 6_565
C15 C37 Sm5 64.7(8) . 6_565
C38 C37 Sm5 93.9(9) . 6_565
C17 C37 Sm5 79.9(7) . 6_565
C39 C38 C18A 93.4(9) . .
C39 C38 C17 134.3(10) . .
C39 C38 C37 127.4(11) . .
C18A C38 C37 129.8(10) . .
C17 C38 C37 86.1(8) . .
C39 C38 Sm4 86.3(5) . 6_565
C18A C38 Sm4 92.2(12) . 6_565
C17 C38 Sm4 80.1(8) . 6_565
C37 C38 Sm4 66.5(9) . 6_565
C38 C39 C60 115.2(8) . .
C38 C39 C40 113.5(7) . .
C60 C39 C40 122.8(7) . .
C41 C40 C39 110.6(7) . .
C41 C40 C63 121.7(9) . .
C39 C40 C63 120.6(7) . .
C18A C41 C40 94.8(9) . .
C40 C41 C18 128.4(8) . .
C18A C41 C42 137.5(10) . .
C40 C41 C42 117.2(9) . .
C18 C41 C42 101.5(8) . .
C43 C42 C41 121.7(9) . .
C43 C42 C20 117.9(8) . .
C41 C42 C20 109.9(8) . .
C42 C43 C64 122.8(10) . .
C42 C43 C44 123.0(9) . .
C64 C43 C44 101.5(7) . .
C45 C44 C66 121.7(10) . .
C45 C44 C43 118.4(11) . .
C66 C44 C43 112.6(8) . .
C44 C45 C21 122.3(12) . .
C44 C45 C46 111.3(10) . .
C21 C45 C46 112.2(10) . .
C44 C45 Sm4 84.4(10) . .
C21 C45 Sm4 67.2(5) . .
C46 C45 Sm4 81.1(8) . .
C47 C46 C23 117.2(10) . .
C47 C46 C45 133.8(12) . .
C23 C46 C45 98.7(10) . .
C47 C46 Sm4 91.3(8) . .
C23 C46 Sm4 73.7(7) . .
C45 C46 Sm4 71.0(7) . .
C46 C47 C67 110.2(11) . .
C46 C47 C48 123.0(9) . .
C67 C47 C48 120.1(9) . .
C25 C48 C49 118.5(9) . .
C25 C48 C47 115.9(8) . .
C49 C48 C47 120.7(8) . .
C50 C49 C69 118.6(9) . .
C50 C49 C48 118.8(8) . .
C69 C49 C48 117.6(9) . .
C50 C49 Sm2 89.9(9) . 6_565
C69 C49 Sm2 61.2(7) . 6_565
C48 C49 Sm2 96.7(9) . 6_565
C49 C50 C27 120.7(7) . .
C49 C50 C51 120.3(9) . .
C27 C50 C51 107.5(6) . .
C71 C51 C52 121.4(6) . .
C71 C51 C50 120.3(7) . .
C52 C51 C50 109.7(6) . .
C53 C52 C28 119.8(7) . .
C53 C52 C51 120.8(6) . .
C28 C52 C51 108.4(6) . .
C52 C53 C54 116.6(9) . .
C52 C53 C31 119.4(7) . .
C54 C53 C31 117.8(8) . .
C53 C54 C72 122.9(11) . .
C53 C54 C55 120.9(10) . .
C72 C54 C55 106.4(8) . .
C53 C54 Sm2 95.0(11) . .
C72 C54 Sm2 61.1(8) . .
C55 C54 Sm2 81.0(9) . .
C56 C55 C74 122.3(6) . .
C56 C55 C54 119.9(7) . .
C74 C55 C54 110.7(6) . .
C56 C55 Sm1 95.7(4) . .
C74 C55 Sm1 60.7(4) . .
C54 C55 Sm1 86.4(9) . .
C57 C56 C55 117.5(7) . .
C57 C56 C32 113.1(8) . .
C55 C56 C32 122.1(8) . .
C56 C57 C35 129.5(9) . .
C56 C57 C58 122.7(8) . .
C35 C57 C58 99.0(7) . .
C56 C57 Sm4 94.2(7) . 6_565
C35 C57 Sm4 66.0(6) . 6_565
C58 C57 Sm4 78.0(6) . 6_565
C75 C58 C57 118.8(6) . .
C75 C58 C59 118.2(6) . .
C57 C58 C59 115.5(7) . .
C60 C59 C36 120.5(8) . .
C60 C59 C58 120.0(7) . .
C36 C59 C58 107.2(6) . .
C60 C59 Sm4 85.6(6) . 6_565
C36 C59 Sm4 66.3(5) . 6_565
C58 C59 Sm4 82.0(5) . 6_565
C59 C60 C61 120.5(7) . .
C59 C60 C39 118.1(8) . .
C61 C60 C39 114.8(7) . .
C60 C61 C76 120.8(6) . .
C60 C61 C62 123.7(7) . .
C76 C61 C62 106.8(6) . .
C63 C62 C78 120.9(6) . .
C63 C62 C61 121.0(6) . .
C78 C62 C61 110.2(7) . .
C63 C62 Sm3 94.8(4) . .
C78 C62 Sm3 61.6(3) . .
C61 C62 Sm3 84.4(4) . .
C64 C63 C62 118.7(7) . .
C64 C63 C40 118.4(8) . .
C62 C63 C40 116.9(7) . .
C63 C64 C43 118.0(9) . .
C63 C64 C65 120.8(7) . .
C43 C64 C65 112.3(7) . .
C79 C65 C66 122.9(9) . .
C79 C65 C64 119.6(7) . .
C66 C65 C64 108.3(7) . .
C79 C65 Sm1 64.4(5) . 6_565
C66 C65 Sm1 80.7(4) . 6_565
C64 C65 Sm1 98.0(5) . 6_565
C67 C66 C65 118.4(8) . .
C67 C66 C44 124.6(9) . .
C65 C66 C44 105.2(8) . .
C67 C66 Sm1 65.5(4) . 6_565
C65 C66 Sm1 71.6(4) . 6_565
C44 C66 Sm1 101.6(8) . 6_565
C66 C67 C68 118.3(9) . .
C66 C67 C47 117.5(9) . .
C68 C67 C47 118.7(9) . .
C66 C67 Sm1 87.2(5) . 6_565
C68 C67 Sm1 65.6(6) . 6_565
C47 C67 Sm1 94.0(4) . 6_565
C67 C68 C80 122.6(10) . .
C67 C68 C69 120.2(8) . .
C80 C68 C69 106.3(7) . .
C67 C68 Sm1 84.2(6) . 6_565
C80 C68 Sm1 70.4(5) . 6_565
C69 C68 Sm1 81.7(6) . 6_565
C67 C68 Sm2 96.8(7) . 6_565
C80 C68 Sm2 70.7(5) . 6_565
C69 C68 Sm2 67.6(5) . 6_565
C49 C69 C70 121.2(9) . .
C49 C69 C68 122.7(8) . .
C70 C69 C68 108.8(7) . .
C49 C69 Sm2 91.5(9) . 6_565
C70 C69 Sm2 67.8(3) . 6_565
C68 C69 Sm2 82.4(6) . 6_565
C49 C69 Sm1 94.9(9) . 6_565
C70 C69 Sm1 80.0(4) . 6_565
C68 C69 Sm1 66.8(6) . 6_565
C49 C69 Sm2 93.6(9) . .
C70 C69 Sm2 61.6(3) . .
C68 C69 Sm2 86.4(6) . .
C71 C70 C69 120.2(8) . .
C71 C70 C81 120.4(7) . .
C69 C70 C81 108.9(6) . .
C71 C70 Sm2 82.4(3) . 6_565
C69 C70 Sm2 80.4(4) . 6_565
C81 C70 Sm2 74.2(5) . 6_565
C71 C70 Sm2 75.6(3) . .
C69 C70 Sm2 90.5(4) . .
C81 C70 Sm2 72.2(5) . .
C71 C70 Sm1 97.5(3) . 6_565
C69 C70 Sm1 70.6(4) . 6_565
C81 C70 Sm1 68.2(5) . 6_565
C72 C71 C51 117.4(6) . .
C72 C71 C70 116.7(7) . .
C51 C71 C70 118.3(8) . .
C72 C71 Sm2 72.0(3) . .
C51 C71 Sm2 96.9(3) . .
C70 C71 Sm2 73.9(3) . .
C72 C71 Sm2 82.3(3) . 6_565
C51 C71 Sm2 94.0(3) . 6_565
C70 C71 Sm2 66.5(3) . 6_565
C71 C72 C54 120.0(8) . .
C71 C72 C73 122.1(6) . .
C54 C72 C73 108.9(7) . .
C71 C72 Sm2 77.4(3) . .
C54 C72 Sm2 90.7(10) . .
C73 C72 Sm2 72.8(3) . .
C71 C72 Sm2 68.7(3) . 6_565
C54 C72 Sm2 96.7(10) . 6_565
C73 C72 Sm2 77.0(3) . 6_565
C71 C72 Sm1 91.7(3) . .
C54 C72 Sm1 86.5(10) . .
C73 C72 Sm1 61.1(3) . .
C82 C73 C72 121.5(6) . .
C82 C73 C74 118.9(6) . .
C72 C73 C74 108.0(6) . .
C82 C73 Sm1 73.9(5) . .
C72 C73 Sm1 89.6(3) . .
C74 C73 Sm1 73.1(4) . .
C82 C73 Sm2 74.6(5) . .
C72 C73 Sm2 75.0(3) . .
C74 C73 Sm2 87.2(4) . .
C82 C73 Sm2 69.4(5) . 6_565
C72 C73 Sm2 74.0(3) . 6_565
C74 C73 Sm2 94.8(4) . 6_565
C82 C73 Sm3 60.8(5) . .
C72 C73 Sm3 91.2(3) . .
C74 C73 Sm3 86.5(4) . .
C75 C74 C55 120.8(6) . .
C75 C74 C73 124.7(6) . .
C55 C74 C73 105.9(6) . .
C75 C74 Sm1 77.3(4) . .
C55 C74 Sm1 90.5(5) . .
C73 C74 Sm1 74.3(4) . .
C75 C74 Sm2 92.1(5) . .
C55 C74 Sm2 84.6(4) . .
C73 C74 Sm2 63.0(4) . .
C76 C75 C74 114.8(7) . .
C76 C75 C58 120.1(6) . .
C74 C75 C58 117.6(6) . .
C76 C75 Sm1 75.0(4) . .
C74 C75 Sm1 71.4(4) . .
C58 C75 Sm1 96.0(4) . .
C75 C76 C61 119.7(6) . .
C75 C76 C77 121.2(7) . .
C61 C76 C77 108.8(6) . .
C75 C76 Sm1 74.2(3) . .
C61 C76 Sm1 93.0(4) . .
C77 C76 Sm1 72.0(4) . .
C75 C76 Sm3 89.8(4) . .
C61 C76 Sm3 86.2(4) . .
C77 C76 Sm3 61.2(4) . .
C82 C77 C76 122.6(7) . .
C82 C77 C78 120.4(7) . .
C76 C77 C78 107.3(7) . .
C82 C77 Sm3 75.2(6) . .
C76 C77 Sm3 89.0(4) . .
C78 C77 Sm3 75.3(4) . .
C82 C77 Sm1 73.3(5) . .
C76 C77 Sm1 76.1(4) . .
C78 C77 Sm1 91.1(4) . .
C82 C77 Sm2 61.2(5) . .
C76 C77 Sm2 90.0(4) . .
C78 C77 Sm2 90.9(4) . .
C79 C78 C62 121.0(8) . .
C79 C78 C77 122.1(7) . .
C62 C78 C77 106.9(8) . .
C79 C78 Sm3 77.2(4) . .
C62 C78 Sm3 89.9(3) . .
C77 C78 Sm3 72.1(4) . .
C79 C78 Sm1 62.5(4) . 6_565
C62 C78 Sm1 95.8(3) . 6_565
C77 C78 Sm1 83.3(4) . 6_565
C79 C78 Sm1 90.8(4) . .
C62 C78 Sm1 86.6(3) . .
C77 C78 Sm1 60.1(4) . .
C80 C79 C78 117.3(7) . .
C80 C79 C65 116.9(8) . .
C78 C79 C65 118.5(8) . .
C80 C79 Sm1 66.9(4) . 6_565
C78 C79 Sm1 89.3(4) . 6_565
C65 C79 Sm1 86.7(5) . 6_565
C80 C79 Sm3 74.6(4) . .
C78 C79 Sm3 72.0(4) . .
C65 C79 Sm3 96.8(5) . .
C79 C80 C68 120.0(8) . .
C79 C80 C81 120.2(8) . .
C68 C80 C81 111.2(8) . .
C79 C80 Sm1 81.5(5) . 6_565
C68 C80 Sm1 76.7(6) . 6_565
C81 C80 Sm1 82.2(5) . 6_565
C79 C80 Sm3 75.1(5) . .
C68 C80 Sm3 93.8(6) . .
C81 C80 Sm3 72.7(5) . .
C79 C80 Sm2 93.3(5) . 6_565
C68 C80 Sm2 80.1(5) . 6_565
C81 C80 Sm2 66.3(5) . 6_565
C79 C80 Sm2 91.6(5) . .
C68 C80 Sm2 87.9(5) . .
C81 C80 Sm2 60.6(5) . .
C82 C81 C80 122.7(9) . .
C82 C81 C70 122.9(7) . .
C80 C81 C70 104.6(7) . .
C82 C81 Sm2 83.9(8) . 6_565
C80 C81 Sm2 82.1(5) . 6_565
C70 C81 Sm2 72.1(5) . 6_565
C82 C81 Sm2 73.7(8) . .
C80 C81 Sm2 90.7(6) . .
C70 C81 Sm2 75.9(5) . .
C82 C81 Sm3 72.9(8) . .
C80 C81 Sm3 75.6(5) . .
C70 C81 Sm3 91.9(5) . .
C82 C81 Sm1 90.3(9) . 6_565
C80 C81 Sm1 65.4(5) . 6_565
C70 C81 Sm1 81.5(5) . 6_565
C82 C81 Sm1 61.4(8) . .
C80 C81 Sm1 90.8(5) . .
C70 C81 Sm1 90.4(5) . .
C81 C82 C77 117.2(8) . .
C81 C82 C73 116.3(7) . .
C77 C82 C73 117.6(6) . .
C81 C82 Sm1 90.2(9) . .
C77 C82 Sm1 75.5(5) . .
C73 C82 Sm1 74.7(5) . .
C81 C82 Sm3 76.1(8) . .
C77 C82 Sm3 73.3(5) . .
C73 C82 Sm3 90.9(5) . .
C81 C82 Sm2 75.4(8) . .
C77 C82 Sm2 90.7(6) . .
C73 C82 Sm2 74.1(5) . .
C81 C82 Sm2 65.9(8) . 6_565
C77 C82 Sm2 92.3(6) . 6_565
C73 C82 Sm2 82.1(5) . 6_565
C81 C82 Sm1 62.2(8) . 6_565
C77 C82 Sm1 82.1(6) . 6_565
C73 C82 Sm1 96.4(6) . 6_565
N3 Ni1 N1 178.34(11) . .
N3 Ni1 N2 89.97(6) . 6_565
N1 Ni1 N2 90.00(6) . 6_565
N3 Ni1 N2 89.97(6) . .
N1 Ni1 N2 90.00(6) . .
N2 Ni1 N2 177.45(11) 6_565 .
C84 N1 C84 104.3(3) 6_565 .
C84 N1 Ni1 127.82(13) 6_565 .
C84 N1 Ni1 127.83(13) . .
C83 N3 C83 104.2(2) 6_565 .
C83 N3 Ni1 127.88(12) 6_565 .
C83 N3 Ni1 127.88(12) . .
C85 N2 C86 104.50(18) . .
C85 N2 Ni1 127.74(15) . .
C86 N2 Ni1 127.76(15) . .
C87 C83 N3 125.07(19) . .
C87 C83 C89 123.46(19) . .
N3 C83 C89 111.46(19) . .
C88 C84 N1 125.3(2) . .
C88 C84 C91 123.3(2) . .
N1 C84 C91 111.4(2) . .
C87 C85 N2 125.3(2) . .
C87 C85 C90 123.4(2) . .
N2 C85 C90 111.34(19) . .
C88 C86 N2 125.3(2) . .
C88 C86 C92 123.3(2) . .
N2 C86 C92 111.4(2) . .
C85 C87 C83 124.0(2) . .
C85 C87 H87 118.0 . .
C83 C87 H87 118.0 . .
C86 C88 C84 123.7(2) . .
C86 C88 H88 118.1 . .
C84 C88 H88 118.1 . .
C89 C89 C83 106.45(12) 6_565 .
C89 C89 C93 129.14(13) 6_565 .
C83 C89 C93 124.2(2) . .
C92 C90 C85 106.4(2) . .
C92 C90 C94 129.5(2) . .
C85 C90 C94 124.1(2) . .
C91 C91 C84 106.44(14) 6_565 .
C91 C91 C95 128.92(15) 6_565 .
C84 C91 C95 124.5(2) . .
C90 C92 C86 106.4(2) . .
C90 C92 C96 129.3(2) . .
C86 C92 C96 124.2(2) . .
C89 C93 C97 111.76(19) . .
C89 C93 H93A 109.3 . .
C97 C93 H93A 109.3 . .
C89 C93 H93B 109.3 . .
C97 C93 H93B 109.3 . .
H93A C93 H93B 107.9 . .
C90 C94 C99 112.9(3) . .
C90 C94 H94A 109.0 . .
C99 C94 H94A 109.0 . .
C90 C94 H94B 109.0 . .
C99 C94 H94B 109.0 . .
H94A C94 H94B 107.8 . .
C91 C95 C98 112.8(2) . .
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 112.7(3) . .
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 118.7(4) . .
C102 C101 C107 120.7(3) . .
C106 C101 C107 120.6(3) . .
C101 C102 C103 119.9(3) . .
C101 C102 H102 120.0 . .
C103 C102 H102 120.0 . .
C104 C103 C102 120.8(4) . .
C104 C103 H103 119.6 . .
C102 C103 H103 119.6 . .
C103 C104 C105 120.0(4) . .
C103 C104 H104 120.0 . .
C105 C104 H104 120.0 . .
C104 C105 C106 119.4(4) . .
C104 C105 H105 120.3 . .
C106 C105 H105 120.3 . .
C101 C106 C105 121.1(4) . .
C101 C106 H106 119.4 . .
C105 C106 H106 119.4 . .
C101 C107 H10D 110.0 . .
C101 C107 H10E 109.2 . .
H10D C107 H10E 109.6 . .
C109 C108 C113 114.4(11) . .
C109 C108 C114 121.6(6) . .
C113 C108 C114 124.0(12) . .
C108 C109 C110 121.4(6) . .
C108 C109 H109 119.3 . .
C110 C109 H109 119.3 . .
C109 C110 C111 120.7(7) . .
C109 C110 H110 119.6 . .
C111 C110 H110 119.6 . .
C112 C111 C110 117.1(8) . .
C112 C111 H111 121.4 . .
C110 C111 H111 121.4 . .
C113 C112 C111 121.3(7) . .
C113 C112 H112 119.4 . .
C111 C112 H112 119.4 . .
C112 C113 C108 125.0(12) . .
C112 C113 H113 117.5 . .
C108 C113 H113 117.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 C80 2.478(6) 6_565
Sm1 C68 2.559(12) 6_565
Sm1 C74 2.597(9) .
Sm1 C82 2.602(11) .
Sm1 C73 2.612(6) .
Sm1 C77 2.630(8) .
Sm2 C70 2.525(6) 6_565
Sm2 C81 2.553(11) 6_565
Sm2 C73 2.619(6) .
Sm2 C82 2.626(11) .
Sm2 C81 2.647(11) .
Sm2 C72 2.649(6) .
Sm2 C69 2.689(7) 6_565
Sm3 C77 2.588(8) .
Sm3 C77 2.588(8) 6_565
Sm3 C82 2.612(11) .
Sm3 C82 2.612(11) 6_565
Sm3 C78 2.631(5) 6_565
Sm3 C78 2.631(5) .
Sm4 C21 2.708(9) .
Sm4 C36 2.712(9) 6_565
Sm4 C22 2.747(10) .
Sm4 C37 2.75(2) 6_565
Sm5 C5 2.367(8) .
Sm5 C22 2.555(9) .
Sm5 C14 2.594(9) 6_565
Sm5 C4 2.598(8) .
Sm5 C13 2.702(9) 6_565
Sm5 C6 2.705(9) .
Sm6 C6 2.313(19) .
Sm6 C1 2.44(2) .
Sm6 C2 2.503(19) 6_565
Sm6 C13 2.56(2) 6_565
Sm6 C5 2.579(19) .
Sm6 C7 2.59(2) .
Sm6 C12 2.63(3) 6_565
C1 C6 1.361(9) .
C1 C10 1.395(11) .
C1 C2 1.544(9) .
C1 Sm6 2.65(2) 6_565
C2 C3 1.354(8) .
C2 C13 1.404(10) .
C2 Sm6 2.503(19) 6_565
C2 Sm5 2.862(7) 6_565
C3 C16 1.396(13) .
C3 C4 1.543(11) .
C3 Sm6 2.910(19) 6_565
C3 Sm5 2.947(8) 6_565
C4 C5 1.370(8) .
C4 C19 1.398(9) .
C5 C22 1.350(11) .
C5 C6 1.555(9) .
C6 C7 1.412(9) .
C7 C8 1.387(9) .
C7 C24 1.530(10) .
C8 C9 1.439(9) .
C8 C26 1.450(8) .
C9 C10 1.405(8) .
C9 C29 1.464(7) .
C10 C11 1.542(11) .
C10 Sm6 2.77(2) 6_565
C11 C12 1.311(12) .
C11 C30 1.458(10) .
C11 Sm6 2.688(19) 6_565
C12 C33 1.442(11) .
C12 C13 1.533(10) .
C12 Sm6 2.63(3) 6_565
C12 Sm5 2.99(2) 6_565
C13 C14 1.394(9) .
C13 Sm6 2.56(2) 6_565
C13 Sm5 2.702(9) 6_565
C14 C15 1.422(10) .
C14 C34 1.470(9) .
C14 Sm5 2.594(9) 6_565
C14 Sm4 2.904(11) 6_565
C14 Sm6 2.96(2) 6_565
C15 C16 1.361(9) .
C15 C37 1.399(18) .
C15 C17 1.936(15) .
C15 Sm5 2.719(10) 6_565
C15 Sm4 2.778(11) 6_565
C16 C17A 1.492(12) .
C16 C17 1.495(12) .
C16 Sm5 2.935(11) 6_565
C16 Sm4 3.055(13) 6_565
C17 C18 1.312(11) .
C17 C38 1.413(12) .
C18 C41 1.432(12) .
C18 C19 1.527(12) .
C17A C18A 1.388(15) .
C17A C19 1.495(12) .
C18A C41 1.386(11) .
C18A C38 1.395(11) .
C19 C20 1.403(9) .
C20 C21 1.443(10) .
C20 C42 1.457(13) .
C21 C22 1.379(9) .
C21 C45 1.443(8) .
C22 C23 1.526(9) .
C23 C24 1.334(12) .
C23 C46 1.445(11) .
C24 C25 1.468(10) .
C25 C48 1.410(9) .
C25 C26 1.451(9) .
C26 C27 1.323(8) .
C27 C50 1.451(8) .
C27 C28 1.515(13) .
C28 C29 1.317(8) .
C28 C52 1.440(8) .
C29 C30 1.447(8) .
C30 C31 1.420(8) .
C31 C32 1.453(12) .
C31 C53 1.454(8) .
C32 C33 1.431(9) .
C32 C56 1.447(8) .
C33 C34 1.450(9) .
C33 Sm6 2.95(2) 6_565
C33 Sm5 2.947(15) 6_565
C34 C35 1.311(9) .
C34 Sm5 2.707(11) 6_565
C34 Sm4 2.940(12) 6_565
C35 C57 1.454(9) .
C35 C36 1.529(12) .
C35 Sm4 2.802(11) 6_565
C35 Sm5 2.872(10) 6_565
C36 C37 1.296(9) .
C36 C59 1.436(9) .
C36 Sm4 2.712(9) 6_565
C36 Sm5 3.032(9) 6_565
C37 C38 1.429(9) .
C37 Sm4 2.75(2) 6_565
C37 Sm5 3.01(2) 6_565
C38 C39 1.393(8) .
C38 Sm4 2.987(11) 6_565
C39 C60 1.439(7) .
C39 C40 1.445(12) .
C40 C41 1.406(8) .
C40 C63 1.447(8) .
C41 C42 1.434(9) .
C42 C43 1.316(8) .
C43 C64 1.445(8) .
C43 C44 1.505(12) .
C44 C45 1.300(9) .
C44 C66 1.449(9) .
C45 C46 1.449(10) .
C46 C47 1.405(9) .
C47 C67 1.455(8) .
C47 C48 1.456(11) .
C48 C49 1.448(9) .
C49 C50 1.403(9) .
C49 C69 1.408(8) .
C49 Sm2 3.067(19) 6_565
C50 C51 1.453(7) .
C51 C71 1.420(7) .
C51 C52 1.442(7) .
C52 C53 1.408(8) .
C53 C54 1.411(9) .
C54 C72 1.430(8) .
C54 C55 1.456(10) .
C55 C56 1.404(7) .
C55 C74 1.435(7) .
C56 C57 1.397(8) .
C57 C58 1.460(7) .
C57 Sm4 3.058(17) 6_565
C58 C75 1.453(7) .
C58 C59 1.461(7) .
C59 C60 1.409(9) .
C59 Sm4 2.948(14) 6_565
C60 C61 1.410(8) .
C61 C76 1.433(7) .
C61 C62 1.452(9) .
C62 C63 1.415(7) .
C62 C78 1.428(7) .
C63 C64 1.409(8) .
C64 C65 1.454(8) .
C65 C79 1.431(8) .
C65 C66 1.447(7) .
C65 Sm1 2.949(8) 6_565
C66 C67 1.406(9) .
C66 Sm1 3.068(7) 6_565
C67 C68 1.413(8) .
C67 Sm1 2.796(8) 6_565
C68 C80 1.428(8) .
C68 C69 1.454(10) .
C68 Sm1 2.559(12) 6_565
C68 Sm2 2.883(12) 6_565
C69 C70 1.435(7) .
C69 Sm2 2.688(7) 6_565
C69 Sm1 2.756(8) 6_565
C70 C71 1.423(7) .
C70 C81 1.471(8) .
C70 Sm2 2.525(6) 6_565
C70 Sm1 2.877(6) 6_565
C71 C72 1.418(7) .
C71 Sm2 2.730(5) 6_565
C72 C73 1.462(7) .
C72 Sm2 2.903(6) 6_565
C73 C82 1.415(8) .
C73 C74 1.465(7) .
C73 Sm2 2.942(6) 6_565
C74 C75 1.427(7) .
C75 C76 1.422(7) .
C76 C77 1.464(7) .
C77 C82 1.411(7) .
C77 C78 1.465(8) .
C78 C79 1.418(8) .
C78 Sm1 3.002(6) 6_565
C79 C80 1.411(8) .
C79 Sm1 2.664(9) 6_565
C80 C81 1.460(7) .
C80 Sm1 2.478(6) 6_565
C80 Sm2 2.761(6) 6_565
C81 C82 1.409(8) .
C81 Sm2 2.553(11) 6_565
C81 Sm1 2.701(11) 6_565
C82 Sm2 2.780(11) 6_565
C82 Sm1 3.052(11) 6_565
Ni1 N3 1.955(2) .
Ni1 N1 1.955(3) .
Ni1 N2 1.9605(18) 6_565
Ni1 N2 1.9605(18) .
N1 C84 1.376(3) 6_565
N1 C84 1.376(3) .
N3 C83 1.375(2) 6_565
N3 C83 1.375(2) .
N2 C85 1.372(3) .
N2 C86 1.375(3) .
C83 C87 1.373(3) .
C83 C89 1.448(3) .
C84 C88 1.375(3) .
C84 C91 1.446(3) .
C85 C87 1.372(3) .
C85 C90 1.446(3) .
C86 C88 1.374(3) .
C86 C92 1.442(3) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C89 C89 1.350(4) 6_565
C89 C93 1.501(3) .
C90 C92 1.357(3) .
C90 C94 1.499(3) .
C91 C91 1.354(5) 6_565
C91 C95 1.502(3) .
C92 C96 1.499(3) .
C93 C97 1.531(3) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C99 1.538(4) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 C98 1.528(4) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 C100 1.531(5) .
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 1.384(5) .
C101 C106 1.390(5) .
C101 C107 1.546(5) .
C102 C103 1.396(6) .
C102 H102 0.9500 .
C103 C104 1.371(5) .
C103 H103 0.9500 .
C104 C105 1.379(6) .
C104 H104 0.9500 .
C105 C106 1.393(6) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 H10D 0.9612 .
C107 H10E 0.9562 .
C108 C109 1.372(8) .
C108 C113 1.437(19) .
C108 C114 1.542(10) .
C109 C110 1.387(11) .
C109 H109 0.9500 .
C110 C111 1.407(12) .
C110 H110 0.9500 .
C111 C112 1.381(13) .
C111 H111 0.9500 .
C112 C113 1.28(3) .
C112 H112 0.9500 .
C113 H113 0.9500 .
C114 H11A 0.9800 .
C114 H11B 0.9800 .
C114 H11C 0.9800 .
