#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:23:55 +0100 (Tue 22 de Mar de 2016) $
#$Revision: 178948 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/77/4117714.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_4117714
loop_
_publ_author_name
'Hua Yang'
'Meilan Yu'
'Hongxiao Jin'
'Ziyang Liu'
'Mingguang Yao'
'Bingbing Liu'
'Marilyn M. Olmstead'
'Alan L. Balch'
_publ_section_title
;
 Isolation of Three Isomers of Sm@C84 and X-ray Crystallographic
 Characterization of Sm@D3d(19)-C84 and Sm@C2(13)-C84
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5331
_journal_page_last               5338
_journal_paper_doi               10.1021/ja211785u
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C134 H60 N4 Ni Sm'
_chemical_formula_weight         1934.92
_chemical_name_common            Sm@D3d(19)-C84.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                 97.5890(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3389(15)
_cell_length_b                   14.8092(9)
_cell_length_c                   20.9260(13)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.75
_cell_volume                     7783.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'Apex2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0317
_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            60605
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3928
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         12312
_refine_ls_number_restraints     1277
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0746
_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)+(0.0221P)²+42.9924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                10660
_reflns_number_total             12312
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja211785u_si_002.cif
_cod_data_source_block           mn1937
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4117714
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 0.646181(17) 0.57502(3) 0.22013(2) 0.03058(11) Uani 0.40 1 d P . .
Sm2 Sm 0.6229(2) 0.4568(5) 0.1828(3) 0.0748(18) Uani 0.05 1 d P . .
Sm3 Sm 0.6759(2) 0.5879(5) 0.2469(3) 0.0394(15) Uani 0.03 1 d P . .
Sm4 Sm 0.6352(5) 0.5310(9) 0.2247(6) 0.049(3) Uiso 0.02 1 d P . .
C1 C 0.7566(7) 0.3752(9) 0.3703(11) 0.054(5) Uani 0.50 1 d PDU . -1
C2 C 0.7056(4) 0.3481(8) 0.3777(5) 0.035(2) Uani 0.50 1 d PDU . -1
C3 C 0.6707(3) 0.4207(7) 0.3927(6) 0.0320(19) Uani 0.50 1 d PDU . -1
C4 C 0.6868(2) 0.5086(8) 0.4051(3) 0.0369(17) Uani 0.50 1 d PDU . -1
C5 C 0.7423(2) 0.5303(4) 0.4025(3) 0.0420(17) Uani 0.50 1 d PDU . -1
C6 C 0.7772(2) 0.4650(5) 0.3868(3) 0.0435(18) Uani 0.50 1 d PDU . -1
C7 C 0.8155(2) 0.4928(13) 0.3454(3) 0.059(3) Uani 0.50 1 d PDU . -1
C8 C 0.8210(7) 0.4089(12) 0.3112(7) 0.066(6) Uani 0.50 1 d PDU . -1
C9 C 0.7843(6) 0.3366(10) 0.3208(7) 0.047(4) Uani 0.50 1 d PDU . -1
C10 C 0.7578(4) 0.2811(13) 0.2715(6) 0.033(2) Uani 0.50 1 d PDU . -1
C11 C 0.7035(4) 0.2566(11) 0.2783(5) 0.029(3) Uani 0.50 1 d PDU . -1
C12 C 0.6778(3) 0.2888(10) 0.3299(6) 0.029(2) Uani 0.50 1 d PDU . -1
C13 C 0.6232(2) 0.3198(4) 0.3214(3) 0.0363(15) Uani 0.50 1 d PDU . -1
C14 C 0.6198(3) 0.4045(5) 0.3549(4) 0.0356(19) Uani 0.50 1 d PDU . -1
C15 C 0.5866(3) 0.4750(4) 0.3269(3) 0.0355(19) Uani 0.50 1 d PDU . -1
C16 C 0.6045(3) 0.5663(4) 0.3403(3) 0.042(2) Uani 0.50 1 d PDU . -1
C17 C 0.6535(4) 0.5829(9) 0.3796(5) 0.042(3) Uani 0.50 1 d PDU . -1
C18 C 0.6913(5) 0.6503(10) 0.3646(6) 0.059(4) Uani 0.50 1 d PDU . -1
C19 C 0.7462(6) 0.6209(7) 0.3777(10) 0.047(4) Uani 0.50 1 d PDU . -1
C20 C 0.7808(6) 0.6412(10) 0.3317(7) 0.049(4) Uani 0.50 1 d PDU . -1
C21 C 0.8195(8) 0.5771(12) 0.3141(6) 0.067(6) Uani 0.50 1 d PDU . -1
C22 C 0.8370(7) 0.5780(11) 0.2507(6) 0.059(6) Uani 0.50 1 d PDU . -1
C23 C 0.84898(19) 0.4962(10) 0.2214(3) 0.050(2) Uani 0.50 1 d PDU . -1
C24 C 0.8397(7) 0.4127(10) 0.2526(6) 0.058(6) Uani 0.50 1 d PDU . -1
C25 C 0.8189(6) 0.3517(10) 0.2024(5) 0.044(4) Uani 0.50 1 d PDU . -1
C26 C 0.7811(6) 0.2850(11) 0.2117(6) 0.080(6) Uani 0.50 1 d PDU . -1
C27 C 0.7461(6) 0.2624(10) 0.1554(5) 0.078(6) Uani 0.50 1 d PDU . -1
C28 C 0.6905(6) 0.2367(18) 0.1606(7) 0.056(5) Uani 0.50 1 d PDU . -1
C29 C 0.6678(4) 0.2409(7) 0.2191(6) 0.036(2) Uani 0.50 1 d PDU . -1
C30 C 0.6132(4) 0.2618(8) 0.2122(5) 0.057(4) Uani 0.50 1 d PDU . -1
C31 C 0.5908(3) 0.3014(5) 0.2649(3) 0.047(2) Uani 0.50 1 d PDU . -1
C32 C 0.5547(5) 0.3701(6) 0.2389(5) 0.065(6) Uani 0.50 1 d PDU . -1
C33 C 0.5506(2) 0.4540(5) 0.2691(3) 0.0428(18) Uani 0.50 1 d PDU . -1
C34 C 0.5318(2) 0.5263(5) 0.2277(3) 0.051(3) Uani 0.50 1 d PDU . -1
C35 C 0.5483(4) 0.6208(7) 0.2409(4) 0.046(4) Uani 0.50 1 d PDU . -1
C36 C 0.5871(3) 0.6379(4) 0.2950(3) 0.044(2) Uani 0.50 1 d PDU . -1
C37 C 0.6203(3) 0.7120(5) 0.2870(3) 0.044(2) Uani 0.50 1 d PDU . -1
C38 C 0.6737(4) 0.7142(11) 0.3192(8) 0.067(5) Uani 0.50 1 d PDU . -1
C39 C 0.7104(6) 0.7489(14) 0.2790(8) 0.069(6) Uani 0.50 1 d PDU . -1
C40 C 0.7624(6) 0.7134(14) 0.2873(6) 0.048(4) Uani 0.50 1 d PDU . -1
C41 C 0.7815(4) 0.7172(9) 0.2266(6) 0.046(3) Uani 0.50 1 d PDU . -1
C42 C 0.8233(7) 0.6546(11) 0.2111(7) 0.062(5) Uani 0.50 1 d PDU . -1
C43 C 0.8151(5) 0.6408(8) 0.1428(7) 0.070(5) Uani 0.50 1 d PDU . -1
C44 C 0.8184(3) 0.5575(6) 0.1112(4) 0.052(2) Uani 0.50 1 d PDU . -1
C45 C 0.8380(2) 0.4863(8) 0.1534(3) 0.057(3) Uani 0.50 1 d PDU . -1
C46 C 0.8198(5) 0.3925(8) 0.1411(5) 0.057(4) Uani 0.50 1 d PDU . -1
C47 C 0.7828(3) 0.3729(5) 0.0855(4) 0.049(2) Uani 0.50 1 d PDU . -1
C48 C 0.7486(4) 0.2999(5) 0.0928(4) 0.046(2) Uani 0.50 1 d PDU . -1
C49 C 0.6951(5) 0.2952(10) 0.0610(7) 0.066(5) Uani 0.50 1 d PDU . -1
C50 C 0.6586(6) 0.2597(14) 0.1012(9) 0.083(7) Uani 0.50 1 d PDU . -1
C51 C 0.6072(6) 0.2975(8) 0.0943(6) 0.052(4) Uani 0.50 1 d PDU . -1
C52 C 0.5847(6) 0.2921(11) 0.1531(6) 0.063(5) Uani 0.50 1 d PDU . -1
C53 C 0.5470(7) 0.3607(10) 0.1707(5) 0.054(4) Uani 0.50 1 d PDU . -1
C54 C 0.5348(5) 0.4348(8) 0.1280(5) 0.065(4) Uani 0.50 1 d PDU . -1
C55 C 0.5210(2) 0.5137(9) 0.1595(3) 0.050(4) Uani 0.50 1 d PDU . -1
C56 C 0.5283(4) 0.5999(8) 0.1311(4) 0.054(3) Uani 0.50 1 d PDU . -1
C57 C 0.5499(6) 0.6624(10) 0.1796(5) 0.046(3) Uani 0.50 1 d PDU . -1
C58 C 0.5895(5) 0.7257(9) 0.1700(5) 0.043(3) Uani 0.50 1 d PDU . -1
C59 C 0.6227(5) 0.7545(9) 0.2265(4) 0.048(3) Uani 0.50 1 d PDU . -1
C60 C 0.6786(5) 0.7795(7) 0.2221(6) 0.041(3) Uani 0.50 1 d PDU . -1
C61 C 0.6994(5) 0.7747(17) 0.1623(6) 0.046(4) Uani 0.50 1 d PDU . -1
C62 C 0.7537(5) 0.7524(9) 0.1681(5) 0.044(3) Uani 0.50 1 d PDU . -1
C63 C 0.7768(3) 0.7073(6) 0.1181(4) 0.055(3) Uani 0.50 1 d PDU . -1
C64 C 0.7456(3) 0.6923(6) 0.0603(4) 0.046(2) Uani 0.50 1 d PDU . -1
C65 C 0.7503(3) 0.6095(6) 0.0248(4) 0.050(2) Uani 0.50 1 d PDU . -1
C66 C 0.7824(6) 0.5373(6) 0.0525(6) 0.063(4) Uani 0.50 1 d PDU . -1
C67 C 0.7657(4) 0.4450(7) 0.0398(6) 0.060(4) Uani 0.50 1 d PDU . -1
C68 C 0.7162(4) 0.4299(8) 0.0012(5) 0.060(3) Uani 0.50 1 d PDU . -1
C69 C 0.6801(4) 0.3581(8) 0.0138(5) 0.059(4) Uani 0.50 1 d PDU . -1
C70 C 0.6262(4) 0.3926(6) 0.0053(4) 0.054(3) Uani 0.50 1 d PDU . -1
C71 C 0.5902(3) 0.3704(6) 0.0493(4) 0.052(2) Uani 0.50 1 d PDU . -1
C72 C 0.5535(3) 0.4389(5) 0.0651(4) 0.056(3) Uani 0.50 1 d PDU . -1
C73 C 0.5541(3) 0.5254(5) 0.0362(4) 0.053(3) Uani 0.50 1 d PDU . -1
C74 C 0.5457(3) 0.6066(5) 0.0719(4) 0.050(2) Uani 0.50 1 d PDU . -1
C75 C 0.5836(3) 0.6747(5) 0.0584(4) 0.0404(19) Uani 0.50 1 d PDU . -1
C76 C 0.6101(4) 0.7294(9) 0.1081(5) 0.038(2) Uani 0.50 1 d PDU . -1
C77 C 0.6649(4) 0.7513(11) 0.1031(5) 0.035(2) Uani 0.50 1 d PDU . -1
C78 C 0.6905(3) 0.7210(8) 0.0508(5) 0.036(2) Uani 0.50 1 d PDU . -1
C79 C 0.6631(3) 0.6609(6) 0.0032(4) 0.040(2) Uani 0.50 1 d PDU . -1
C80 C 0.6993(4) 0.5905(7) -0.0122(5) 0.043(2) Uani 0.50 1 d PDU . -1
C81 C 0.6825(3) 0.5030(8) -0.0250(3) 0.054(2) Uani 1 2 d SDU . -1
C82 C 0.6270(3) 0.4827(7) -0.0207(3) 0.055(4) Uani 0.50 1 d PDU . -1
C83 C 0.5925(3) 0.5487(5) -0.0051(3) 0.050(2) Uani 0.50 1 d PDU . -1
C84 C 0.6106(3) 0.6409(5) 0.0073(4) 0.045(2) Uani 0.50 1 d PDU . -1
Ni1 Ni 0.516329(17) 0.5000 0.42272(2) 0.01356(10) Uani 1 2 d S . .
N1 N 0.51771(9) 0.37014(15) 0.42128(12) 0.0233(5) Uani 1 1 d . . .
N2 N 0.45854(12) 0.5000 0.35149(15) 0.0191(6) Uani 1 2 d S . .
N3 N 0.57644(11) 0.5000 0.49158(15) 0.0157(6) Uani 1 2 d S . .
C85 C 0.55115(10) 0.31111(18) 0.45949(14) 0.0215(5) Uani 1 1 d . . .
C86 C 0.54048(12) 0.2171(2) 0.44248(18) 0.0317(7) Uani 1 1 d . . .
C87 C 0.49966(12) 0.2168(2) 0.39409(18) 0.0316(7) Uani 1 1 d . . .
C88 C 0.48533(10) 0.31081(19) 0.38118(14) 0.0233(5) Uani 1 1 d . . .
C89 C 0.44569(10) 0.3381(2) 0.33402(14) 0.0250(6) Uani 1 1 d . . .
H89 H 0.4253 0.2928 0.3099 0.030 Uiso 1 1 calc R . .
C90 C 0.43389(10) 0.4263(2) 0.31968(13) 0.0239(5) Uani 1 1 d . . .
C91 C 0.39476(10) 0.4546(2) 0.26658(14) 0.0286(6) Uani 1 1 d . . .
C92 C 0.64743(9) 0.45427(19) 0.56796(12) 0.0193(5) Uani 1 1 d . . .
C93 C 0.60334(9) 0.42672(19) 0.52082(12) 0.0186(5) Uani 1 1 d . . .
C94 C 0.59111(10) 0.33838(19) 0.50628(13) 0.0214(5) Uani 1 1 d . . .
H94 H 0.6116 0.2930 0.5301 0.026 Uiso 1 1 calc R . .
C95 C 0.57185(14) 0.1390(2) 0.4737(2) 0.0451(10) Uani 1 1 d . . .
H95A H 0.5519 0.0824 0.4627 0.054 Uiso 1 1 calc R . .
H95B H 0.5756 0.1464 0.5211 0.054 Uiso 1 1 calc R . .
C96 C 0.62711(15) 0.1309(3) 0.4528(2) 0.0530(11) Uani 1 1 d . . .
H96A H 0.6237 0.1201 0.4063 0.079 Uiso 1 1 calc R . .
H96B H 0.6462 0.0804 0.4756 0.079 Uiso 1 1 calc R . .
H96C H 0.6469 0.1870 0.4632 0.079 Uiso 1 1 calc R . .
C97 C 0.47347(15) 0.1393(2) 0.3555(2) 0.0473(10) Uani 1 1 d . . .
H97A H 0.4344 0.1479 0.3503 0.057 Uiso 1 1 calc R . .
H97B H 0.4817 0.0825 0.3797 0.057 Uiso 1 1 calc R . .
C98 C 0.49119(18) 0.1304(3) 0.2896(3) 0.0699(16) Uani 1 1 d . . .
H98A H 0.4728 0.0792 0.2667 0.105 Uiso 1 1 calc R . .
H98B H 0.5297 0.1203 0.2943 0.105 Uiso 1 1 calc R . .
H98C H 0.4825 0.1859 0.2649 0.105 Uiso 1 1 calc R . .
C99 C 0.36343(12) 0.3909(3) 0.22073(16) 0.0401(9) Uani 1 1 d . . .
H99A H 0.3316 0.4227 0.1991 0.048 Uiso 1 1 calc R . .
H99B H 0.3510 0.3399 0.2454 0.048 Uiso 1 1 calc R . .
C100 C 0.39542(14) 0.3536(3) 0.16941(16) 0.0403(8) Uani 1 1 d . . .
H10A H 0.3725 0.3146 0.1397 0.060 Uiso 1 1 calc R . .
H10B H 0.4257 0.3186 0.1903 0.060 Uiso 1 1 calc R . .
H10C H 0.4085 0.4038 0.1453 0.060 Uiso 1 1 calc R . .
C101 C 0.68662(11) 0.3909(2) 0.60407(14) 0.0265(6) Uani 1 1 d . . .
H10D H 0.6676 0.3371 0.6173 0.032 Uiso 1 1 calc R . .
H10E H 0.7039 0.4210 0.6436 0.032 Uiso 1 1 calc R . .
C102 C 0.72936(12) 0.3611(3) 0.56295(16) 0.0345(7) Uani 1 1 d . . .
H10F H 0.7551 0.3215 0.5885 0.052 Uiso 1 1 calc R . .
H10G H 0.7478 0.4143 0.5491 0.052 Uiso 1 1 calc R . .
H10H H 0.7125 0.3283 0.5250 0.052 Uiso 1 1 calc R . .
C103 C 0.9506(3) 0.5590(9) 0.0644(5) 0.064(3) Uani 0.50 1 d PD A -1
C104 C 0.9798(4) 0.502(2) 0.1093(5) 0.093(4) Uani 0.50 1 d PD A -1
H104 H 1.0019 0.5301 0.1438 0.112 Uiso 0.50 1 calc PR A -1
C105 C 0.9798(6) 0.4133(12) 0.1086(6) 0.097(5) Uani 0.50 1 d PD A -1
H105 H 1.0018 0.3802 0.1407 0.116 Uiso 0.50 1 calc PR A -1
C106 C 0.9457(9) 0.3668(12) 0.0581(10) 0.078(6) Uani 0.50 1 d PD A -1
H106 H 0.9439 0.3028 0.0562 0.094 Uiso 0.50 1 calc PR A -1
C107 C 0.9164(5) 0.4200(9) 0.0135(7) 0.076(3) Uani 0.50 1 d PD A -1
H107 H 0.8941 0.3923 -0.0212 0.091 Uiso 0.50 1 calc PR A -1
C108 C 0.9182(4) 0.510(2) 0.0172(5) 0.075(6) Uani 0.50 1 d PD A -1
H108 H 0.8958 0.5437 -0.0144 0.090 Uiso 0.50 1 calc PR A -1
C109 C 0.9543(10) 0.6582(13) 0.0715(13) 0.085(6) Uani 0.50 1 d PD A -1
H10I H 0.9797 0.6818 0.0442 0.128 Uiso 0.50 1 calc PR A -1
H10J H 0.9664 0.6734 0.1167 0.128 Uiso 0.50 1 calc PR A -1
H10K H 0.9192 0.6851 0.0584 0.128 Uiso 0.50 1 calc PR A -1
C110 C 0.6857(2) 0.0000 0.1826(2) 0.0265(10) Uani 0.40 1 d P B 1
C111 C 0.7129(2) 0.0000 0.2457(3) 0.0385(15) Uani 0.40 1 d P B 1
H111 H 0.7507 0.0000 0.2522 0.046 Uiso 0.40 1 calc PR B 1
C112 C 0.6850(3) 0.0000 0.2986(3) 0.0363(14) Uani 0.40 1 d P B 1
H112 H 0.7038 0.0000 0.3410 0.044 Uiso 0.40 1 calc PR B 1
C113 C 0.6302(2) 0.0000 0.2898(3) 0.0306(11) Uani 0.40 1 d P B 1
H113 H 0.6112 0.0000 0.3259 0.037 Uiso 0.40 1 calc PR B 1
C114 C 0.6034(2) 0.0000 0.2287(3) 0.0340(13) Uani 0.40 1 d P B 1
H114 H 0.5655 0.0000 0.2226 0.041 Uiso 0.40 1 calc PR B 1
C115 C 0.6306(2) 0.0000 0.1754(3) 0.0264(11) Uani 0.40 1 d P B 1
H115 H 0.6112 0.0000 0.1334 0.032 Uiso 0.40 1 calc PR B 1
C116 C 0.7156(2) 0.0000 0.1254(3) 0.0387(15) Uani 0.40 1 d P B 1
H11A H 0.6908 0.0000 0.0865 0.058 Uiso 0.40 1 d PR B 1
H11B H 0.7376 0.0529 0.1265 0.058 Uiso 0.80 1 d PR B 1
C117 C 0.6751(7) -0.008(3) 0.2490(9) 0.026(6) Uiso 0.10 1 d PD C -2
C118 C 0.6275(7) -0.0134(16) 0.2057(13) 0.016(5) Uiso 0.10 1 d PD C -2
H118 H 0.5946 -0.0165 0.2229 0.019 Uiso 0.10 1 calc PR C -2
C119 C 0.6265(9) -0.014(2) 0.1430(12) 0.032(7) Uiso 0.10 1 d PD C -2
H119 H 0.5933 -0.0154 0.1161 0.038 Uiso 0.10 1 calc PR C -2
C120 C 0.6749(8) -0.013(2) 0.1142(10) 0.028(6) Uiso 0.10 1 d PD C -2
H120 H 0.6749 -0.0174 0.0690 0.034 Uiso 0.10 1 calc PR C -2
C121 C 0.7211(9) -0.005(6) 0.1564(11) 0.035(7) Uiso 0.10 1 d PD C -2
H121 H 0.7540 -0.0003 0.1394 0.042 Uiso 0.10 1 calc PR C -2
C122 C 0.7217(8) -0.003(6) 0.2199(14) 0.037(7) Uiso 0.10 1 d PD C -2
H122 H 0.7549 0.0028 0.2465 0.045 Uiso 0.10 1 calc PR C -2
C123 C 0.6737(16) -0.008(5) 0.3189(13) 0.065(16) Uiso 0.10 1 d PD C -2
H12A H 0.7090 -0.0034 0.3419 0.098 Uiso 0.10 1 d PR C -2
H12B H 0.6520 0.0399 0.3316 0.098 Uiso 0.10 1 d PR C -2
H12C H 0.6585 -0.0652 0.3287 0.098 Uiso 0.10 1 d PR C -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Sm4 Sm1 Sm3 114.7(12) . .
Sm4 Sm1 Sm2 59.5(10) . 6_565
Sm3 Sm1 Sm2 157.0(5) . 6_565
Sm4 Sm1 Sm4 14.1(7) . 6_565
Sm3 Sm1 Sm4 108.0(7) . 6_565
Sm2 Sm1 Sm4 60.5(5) 6_565 6_565
Sm4 Sm1 Sm2 31.7(10) . .
Sm3 Sm1 Sm2 128.1(5) . .
Sm2 Sm1 Sm2 35.1(5) 6_565 .
Sm4 Sm1 Sm2 26.9(5) 6_565 .
Sm4 Sm1 Sm1 25.2(10) . 6_565
Sm3 Sm1 Sm1 102.2(5) . 6_565
Sm2 Sm1 Sm1 62.7(4) 6_565 6_565
Sm4 Sm1 Sm1 11.0(5) 6_565 6_565
Sm2 Sm1 Sm1 27.58(19) . 6_565
Sm4 Sm1 C36 88.8(10) . .
Sm3 Sm1 C36 93.1(4) . .
Sm2 Sm1 C36 108.5(3) 6_565 .
Sm4 Sm1 C36 101.9(5) 6_565 .
Sm2 Sm1 C36 114.1(2) . .
Sm1 Sm1 C36 112.00(16) 6_565 .
Sm4 Sm1 C32 83.8(10) . 6_565
Sm3 Sm1 C32 123.0(4) . 6_565
Sm2 Sm1 C32 79.7(3) 6_565 6_565
Sm4 Sm1 C32 97.8(5) 6_565 6_565
Sm2 Sm1 C32 96.5(3) . 6_565
Sm1 Sm1 C32 108.7(2) 6_565 6_565
C36 Sm1 C32 31.1(3) . 6_565
Sm4 Sm1 C30 137.3(10) . 6_565
Sm3 Sm1 C30 94.6(5) . 6_565
Sm2 Sm1 C30 103.6(4) 6_565 6_565
Sm4 Sm1 C30 150.9(5) 6_565 6_565
Sm2 Sm1 C30 137.3(3) . 6_565
Sm1 Sm1 C30 161.0(2) 6_565 6_565
C36 Sm1 C30 57.8(3) . 6_565
C32 Sm1 C30 53.7(3) 6_565 6_565
Sm4 Sm1 C31 111.0(10) . 6_565
Sm3 Sm1 C31 94.3(4) . 6_565
Sm2 Sm1 C31 108.6(3) 6_565 6_565
Sm4 Sm1 C31 124.9(5) 6_565 6_565
Sm2 Sm1 C31 129.0(2) . 6_565
Sm1 Sm1 C31 135.69(19) 6_565 6_565
C36 Sm1 C31 25.3(2) . 6_565
C32 Sm1 C31 32.55(16) 6_565 6_565
C30 Sm1 C31 32.48(16) 6_565 6_565
Sm4 Sm1 Sm3 39.5(10) . 6_565
Sm3 Sm1 Sm3 82.3(6) . 6_565
Sm2 Sm1 Sm3 81.8(4) 6_565 6_565
Sm4 Sm1 Sm3 27.5(5) 6_565 6_565
Sm2 Sm1 Sm3 46.9(2) . 6_565
Sm1 Sm1 Sm3 19.98(14) 6_565 6_565
C36 Sm1 Sm3 113.5(2) . 6_565
C32 Sm1 Sm3 121.0(2) 6_565 6_565
C30 Sm1 Sm3 170.7(3) 6_565 6_565
C31 Sm1 Sm3 138.8(2) 6_565 6_565
Sm4 Sm1 C37 120.4(10) . .
Sm3 Sm1 C37 75.5(4) . .
Sm2 Sm1 C37 127.4(3) 6_565 .
Sm4 Sm1 C37 132.6(5) 6_565 .
Sm2 Sm1 C37 145.3(2) . .
Sm1 Sm1 C37 141.39(15) 6_565 .
C36 Sm1 C37 32.05(16) . .
C32 Sm1 C37 50.6(2) 6_565 .
C30 Sm1 C37 36.1(3) 6_565 .
C31 Sm1 C37 18.9(2) 6_565 .
Sm3 Sm1 C37 134.8(2) 6_565 .
Sm4 Sm2 Sm1 43.1(9) 6_565 6_565
Sm4 Sm2 Sm2 78.6(10) 6_565 6_565
Sm1 Sm2 Sm2 117.3(4) 6_565 6_565
Sm4 Sm2 Sm4 39.5(12) 6_565 .
Sm1 Sm2 Sm4 80.1(6) 6_565 .
Sm2 Sm2 Sm4 39.0(5) 6_565 .
Sm4 Sm2 Sm3 42.6(10) 6_565 6_565
Sm1 Sm2 Sm3 10.7(2) 6_565 6_565
Sm2 Sm2 Sm3 110.5(3) 6_565 6_565
Sm4 Sm2 Sm3 75.8(6) . 6_565
Sm4 Sm2 Sm1 52.9(9) 6_565 .
Sm1 Sm2 Sm1 89.7(4) 6_565 .
Sm2 Sm2 Sm1 27.58(19) 6_565 .
Sm4 Sm2 Sm1 15.5(5) . .
Sm3 Sm2 Sm1 83.3(3) 6_565 .
Sm4 Sm2 C53 112.9(9) 6_565 .
Sm1 Sm2 C53 100.4(5) 6_565 .
Sm2 Sm2 C53 126.7(4) 6_565 .
Sm4 Sm2 C53 129.7(7) . .
Sm3 Sm2 C53 110.8(4) 6_565 .
Sm1 Sm2 C53 140.1(5) . .
Sm4 Sm2 C54 131.9(10) 6_565 .
Sm1 Sm2 C54 134.9(5) 6_565 .
Sm2 Sm2 C54 97.9(3) 6_565 .
Sm4 Sm2 C54 121.2(7) . .
Sm3 Sm2 C54 145.4(4) 6_565 .
Sm1 Sm2 C54 121.4(4) . .
C53 Sm2 C54 34.7(2) . .
Sm4 Sm2 C57 108.5(9) 6_565 6_565
Sm1 Sm2 C57 92.5(5) 6_565 6_565
Sm2 Sm2 C57 133.8(3) 6_565 6_565
Sm4 Sm2 C57 130.8(7) . 6_565
Sm3 Sm2 C57 102.8(4) 6_565 6_565
Sm1 Sm2 C57 143.3(4) . 6_565
C53 Sm2 C57 8.2(5) . 6_565
C54 Sm2 C57 42.8(5) . 6_565
Sm4 Sm2 C32 79.8(9) 6_565 .
Sm1 Sm2 C32 77.0(4) 6_565 .
Sm2 Sm2 C32 120.1(3) 6_565 .
Sm4 Sm2 C32 102.3(7) . .
Sm3 Sm2 C32 87.6(4) 6_565 .
Sm1 Sm2 C32 116.6(4) . .
C53 Sm2 C32 33.2(2) . .
C54 Sm2 C32 60.5(3) . .
C57 Sm2 C32 30.0(4) 6_565 .
Sm4 Sm2 C55 110.7(11) 6_565 6_565
Sm1 Sm2 C55 132.5(4) 6_565 6_565
Sm2 Sm2 C55 80.3(3) 6_565 6_565
Sm4 Sm2 C55 96.8(7) . 6_565
Sm3 Sm2 C55 142.0(4) 6_565 6_565
Sm1 Sm2 C55 99.4(4) . 6_565
C53 Sm2 C55 46.5(5) . 6_565
C54 Sm2 C55 24.9(5) . 6_565
C57 Sm2 C55 54.1(4) 6_565 6_565
C32 Sm2 C55 57.1(3) . 6_565
Sm4 Sm2 C34 80.8(10) 6_565 6_565
Sm1 Sm2 C34 102.5(4) 6_565 6_565
Sm2 Sm2 C34 84.5(2) 6_565 6_565
Sm4 Sm2 C34 80.5(7) . 6_565
Sm3 Sm2 C34 110.9(4) 6_565 6_565
Sm1 Sm2 C34 90.3(3) . 6_565
C53 Sm2 C34 49.9(4) . 6_565
C54 Sm2 C34 51.2(3) . 6_565
C57 Sm2 C34 53.5(3) 6_565 6_565
C32 Sm2 C34 37.1(3) . 6_565
C55 Sm2 C34 31.81(16) 6_565 6_565
Sm1 Sm3 Sm4 28.6(6) . .
Sm1 Sm3 Sm2 12.3(3) . 6_565
Sm4 Sm3 Sm2 26.7(6) . 6_565
Sm1 Sm3 Sm4 47.5(5) . 6_565
Sm4 Sm3 Sm4 20.5(6) . 6_565
Sm2 Sm3 Sm4 41.6(4) 6_565 6_565
Sm1 Sm3 C38 118.0(5) . .
Sm4 Sm3 C38 127.8(7) . .
Sm2 Sm3 C38 130.1(4) 6_565 .
Sm4 Sm3 C38 138.7(6) 6_565 .
Sm1 Sm3 C11 123.3(6) . 6_565
Sm4 Sm3 C11 147.2(7) . 6_565
Sm2 Sm3 C11 131.8(5) 6_565 6_565
Sm4 Sm3 C11 166.2(5) 6_565 6_565
C38 Sm3 C11 30.6(5) . 6_565
Sm1 Sm3 C12 121.5(5) . 6_565
Sm4 Sm3 C12 128.8(6) . 6_565
Sm2 Sm3 C12 133.7(4) 6_565 6_565
Sm4 Sm3 C12 137.6(5) 6_565 6_565
C38 Sm3 C12 5.0(5) . 6_565
C11 Sm3 C12 32.96(19) 6_565 6_565
Sm1 Sm3 C37 84.4(4) . .
Sm4 Sm3 C37 97.6(6) . .
Sm2 Sm3 C37 96.6(3) 6_565 .
Sm4 Sm3 C37 114.3(5) 6_565 .
C38 Sm3 C37 33.6(2) . .
C11 Sm3 C37 51.9(3) 6_565 .
C12 Sm3 C37 37.1(3) 6_565 .
Sm1 Sm3 Sm1 57.8(4) . 6_565
Sm4 Sm3 Sm1 32.8(5) . 6_565
Sm2 Sm3 Sm1 49.8(3) 6_565 6_565
Sm4 Sm3 Sm1 12.8(4) 6_565 6_565
C38 Sm3 Sm1 146.7(5) . 6_565
C11 Sm3 Sm1 177.1(4) 6_565 6_565
C12 Sm3 Sm1 144.2(4) 6_565 6_565
C37 Sm3 Sm1 126.6(3) . 6_565
Sm1 Sm3 C13 91.7(4) . 6_565
Sm4 Sm3 C13 96.0(6) . 6_565
Sm2 Sm3 C13 103.8(3) 6_565 6_565
Sm4 Sm3 C13 107.8(5) 6_565 6_565
C38 Sm3 C13 32.0(3) . 6_565
C11 Sm3 C13 59.7(3) 6_565 6_565
C12 Sm3 C13 32.95(16) 6_565 6_565
C37 Sm3 C13 19.30(19) . 6_565
Sm1 Sm3 C13 118.0(3) 6_565 6_565
Sm1 Sm3 C39 125.6(6) . .
Sm4 Sm3 C39 150.2(7) . .
Sm2 Sm3 C39 133.6(5) 6_565 .
Sm4 Sm3 C39 169.5(6) 6_565 .
C38 Sm3 C39 32.9(3) . .
C11 Sm3 C39 3.2(5) 6_565 .
C12 Sm3 C39 34.9(5) 6_565 .
C37 Sm3 C39 55.2(4) . .
Sm1 Sm3 C39 176.6(4) 6_565 .
C13 Sm3 C39 62.6(4) 6_565 .
Sm1 Sm3 Sm3 77.8(5) . 6_565
Sm4 Sm3 Sm3 51.9(6) . 6_565
Sm2 Sm3 Sm3 69.5(3) 6_565 6_565
Sm4 Sm3 Sm3 31.4(4) 6_565 6_565
C38 Sm3 Sm3 140.9(4) . 6_565
C11 Sm3 Sm3 158.8(3) 6_565 6_565
C12 Sm3 Sm3 136.5(3) 6_565 6_565
C37 Sm3 Sm3 136.7(2) . 6_565
Sm1 Sm3 Sm3 19.98(14) 6_565 6_565
C13 Sm3 Sm3 122.1(2) 6_565 6_565
C39 Sm3 Sm3 156.6(3) . 6_565
Sm1 Sm4 Sm2 77.4(13) . 6_565
Sm1 Sm4 Sm4 154.8(10) . 6_565
Sm2 Sm4 Sm4 101.4(10) 6_565 6_565
Sm1 Sm4 Sm3 36.7(8) . .
Sm2 Sm4 Sm3 110.7(13) 6_565 .
Sm4 Sm4 Sm3 128.1(6) 6_565 .
Sm1 Sm4 Sm2 132.7(14) . .
Sm2 Sm4 Sm2 62.4(11) 6_565 .
Sm4 Sm4 Sm2 39.0(5) 6_565 .
Sm3 Sm4 Sm2 141.7(10) . .
Sm1 Sm4 Sm1 143.8(14) . 6_565
Sm2 Sm4 Sm1 100.2(12) 6_565 6_565
Sm4 Sm4 Sm1 11.0(5) 6_565 6_565
Sm3 Sm4 Sm1 119.7(9) . 6_565
Sm2 Sm4 Sm1 39.3(4) . 6_565
Sm1 Sm4 Sm3 127.7(13) . 6_565
Sm2 Sm4 Sm3 118.9(11) 6_565 6_565
Sm4 Sm4 Sm3 31.4(4) 6_565 6_565
Sm3 Sm4 Sm3 96.7(8) . 6_565
Sm2 Sm4 Sm3 62.6(5) . 6_565
Sm1 Sm4 Sm3 24.4(3) 6_565 6_565
Sm1 Sm4 C33 109.9(11) . 6_565
Sm2 Sm4 C33 98.2(10) 6_565 6_565
Sm4 Sm4 C33 95.2(3) 6_565 6_565
Sm3 Sm4 C33 118.3(8) . 6_565
Sm2 Sm4 C33 100.0(8) . 6_565
Sm1 Sm4 C33 106.2(7) 6_565 6_565
Sm3 Sm4 C33 115.3(6) 6_565 6_565
Sm1 Sm4 C32 80.0(10) . 6_565
Sm2 Sm4 C32 79.8(9) 6_565 6_565
Sm4 Sm4 C32 124.9(4) 6_565 6_565
Sm3 Sm4 C32 100.7(7) . 6_565
Sm2 Sm4 C32 113.8(8) . 6_565
Sm1 Sm4 C32 135.8(8) 6_565 6_565
Sm3 Sm4 C32 147.7(7) 6_565 6_565
C33 Sm4 C32 32.4(2) 6_565 6_565
Sm1 Sm4 C36 74.9(10) . .
Sm2 Sm4 C36 107.6(10) 6_565 .
Sm4 Sm4 C36 127.9(3) 6_565 .
Sm3 Sm4 C36 79.6(6) . .
Sm2 Sm4 C36 138.6(9) . .
Sm1 Sm4 C36 137.5(7) 6_565 .
Sm3 Sm4 C36 131.1(6) 6_565 .
C33 Sm4 C36 39.2(3) 6_565 .
C32 Sm4 C36 30.4(3) 6_565 .
Sm1 Sm4 C15 111.9(12) . 6_565
Sm2 Sm4 C15 131.3(11) 6_565 6_565
Sm4 Sm4 C15 88.0(3) 6_565 6_565
Sm3 Sm4 C15 99.2(7) . 6_565
Sm2 Sm4 C15 113.1(8) . 6_565
Sm1 Sm4 C15 96.9(6) 6_565 6_565
Sm3 Sm4 C15 93.6(5) 6_565 6_565
C33 Sm4 C15 33.1(2) 6_565 6_565
C32 Sm4 C15 56.9(4) 6_565 6_565
C36 Sm4 C15 40.7(3) . 6_565
Sm1 Sm4 C34 115.6(11) . .
Sm2 Sm4 C34 79.2(10) 6_565 .
Sm4 Sm4 C34 88.5(3) 6_565 .
Sm3 Sm4 C34 136.0(8) . .
Sm2 Sm4 C34 81.7(7) . .
Sm1 Sm4 C34 99.1(7) 6_565 .
Sm3 Sm4 C34 116.3(6) 6_565 .
C33 Sm4 C34 21.8(2) 6_565 .
C32 Sm4 C34 37.0(3) 6_565 .
C36 Sm4 C34 56.9(3) . .
C15 Sm4 C34 53.1(3) 6_565 .
C2 C1 C9 121.1(11) . .
C2 C1 C6 123.4(11) . .
C9 C1 C6 109.8(9) . .
C1 C2 C12 118.6(10) . .
C1 C2 C3 114.5(12) . .
C12 C2 C3 110.1(8) . .
C1 C2 Sm3 85.9(13) . 6_565
C12 C2 Sm3 60.2(7) . 6_565
C3 C2 Sm3 82.6(6) . 6_565
C4 C3 C14 118.8(7) . .
C4 C3 C2 124.5(9) . .
C14 C3 C2 106.6(7) . .
C3 C4 C17 120.4(6) . .
C3 C4 C5 117.8(8) . .
C17 C4 C5 109.9(7) . .
C6 C5 C19 119.3(7) . .
C6 C5 C4 120.5(6) . .
C19 C5 C4 109.3(9) . .
C5 C6 C7 116.4(8) . .
C5 C6 C1 118.5(7) . .
C7 C6 C1 111.6(9) . .
C21 C7 C6 128.6(13) . .
C21 C7 C8 120.6(6) . .
C6 C7 C8 99.6(11) . .
C24 C8 C7 118.3(11) . .
C24 C8 C9 117.1(13) . .
C7 C8 C9 117.4(13) . .
C10 C9 C1 121.6(13) . .
C10 C9 C8 125.4(13) . .
C1 C9 C8 100.9(10) . .
C9 C10 C11 115.9(10) . .
C9 C10 C26 113.4(10) . .
C11 C10 C26 126.5(10) . .
C9 C10 Sm3 90.0(11) . 6_565
C11 C10 Sm3 60.5(9) . 6_565
C26 C10 Sm3 100.7(11) . 6_565
C12 C11 C10 122.1(10) . .
C12 C11 C29 114.0(10) . .
C10 C11 C29 116.6(9) . .
C12 C11 Sm3 75.3(10) . 6_565
C10 C11 Sm3 88.8(11) . 6_565
C29 C11 Sm3 78.4(8) . 6_565
C12 C11 Sm1 77.7(9) . 6_565
C10 C11 Sm1 99.5(11) . 6_565
C29 C11 Sm1 65.2(7) . 6_565
Sm3 C11 Sm1 14.21(17) 6_565 6_565
C11 C12 C2 120.0(9) . .
C11 C12 C13 122.9(10) . .
C2 C12 C13 105.4(7) . .
C11 C12 Sm3 71.7(10) . 6_565
C2 C12 Sm3 90.0(8) . 6_565
C13 C12 Sm3 75.8(6) . 6_565
C31 C13 C14 121.5(6) . .
C31 C13 C12 119.6(7) . .
C14 C13 C12 109.4(7) . .
C31 C13 Sm3 83.2(4) . 6_565
C14 C13 Sm3 84.3(5) . 6_565
C12 C13 Sm3 71.2(7) . 6_565
C31 C13 Sm1 67.2(4) . 6_565
C14 C13 Sm1 85.0(4) . 6_565
C12 C13 Sm1 88.7(7) . 6_565
Sm3 C13 Sm1 19.01(13) 6_565 6_565
C31 C13 Sm4 70.8(5) . 6_565
C14 C13 Sm4 73.1(5) . 6_565
C12 C13 Sm4 97.7(7) . 6_565
Sm3 C13 Sm4 26.5(3) 6_565 6_565
Sm1 C13 Sm4 13.1(3) 6_565 6_565
C15 C14 C3 123.0(8) . .
C15 C14 C13 120.6(6) . .
C3 C14 C13 107.7(6) . .
C15 C14 Sm3 88.5(6) . 6_565
C3 C14 Sm3 85.6(7) . 6_565
C13 C14 Sm3 65.1(4) . 6_565
C15 C14 Sm4 61.7(5) . 6_565
C3 C14 Sm4 103.6(8) . 6_565
C13 C14 Sm4 79.1(5) . 6_565
Sm3 C14 Sm4 27.2(3) 6_565 6_565
C15 C14 Sm1 74.4(5) . 6_565
C3 C14 Sm1 101.8(7) . 6_565
C13 C14 Sm1 66.3(4) . 6_565
Sm3 C14 Sm1 17.41(12) 6_565 6_565
Sm4 C14 Sm1 13.9(3) 6_565 6_565
C14 C15 C16 117.0(6) . .
C14 C15 C33 117.4(6) . .
C16 C15 C33 120.7(5) . .
C14 C15 Sm4 89.7(6) . 6_565
C16 C15 Sm4 91.2(5) . 6_565
C33 C15 Sm4 67.7(5) . 6_565
C14 C15 Sm4 104.0(6) . .
C16 C15 Sm4 72.8(5) . .
C33 C15 Sm4 73.2(5) . .
Sm4 C15 Sm4 19.6(5) 6_565 .
C14 C15 Sm1 78.0(5) . 6_565
C16 C15 Sm1 101.7(5) . 6_565
C33 C15 Sm1 69.1(3) . 6_565
Sm4 C15 Sm1 13.1(3) 6_565 6_565
Sm4 C15 Sm1 32.4(3) . 6_565
C17 C16 C15 120.3(7) . .
C17 C16 C36 114.9(7) . .
C15 C16 C36 119.8(5) . .
C17 C16 Sm4 102.8(8) . .
C15 C16 Sm4 76.4(5) . .
C36 C16 Sm4 69.7(5) . .
C17 C16 Sm3 78.0(6) . .
C15 C16 Sm3 100.6(5) . .
C36 C16 Sm3 68.7(4) . .
Sm4 C16 Sm3 28.3(3) . .
C17 C16 Sm1 96.1(7) . .
C15 C16 Sm1 90.9(4) . .
C36 C16 Sm1 60.5(4) . .
Sm4 C16 Sm1 14.5(3) . .
Sm3 C16 Sm1 18.10(13) . .
C17 C16 Sm4 104.5(8) . 6_565
C15 C16 Sm4 60.2(4) . 6_565
C36 C16 Sm4 85.0(5) . 6_565
Sm4 C16 Sm4 17.4(5) . 6_565
Sm3 C16 Sm4 41.1(3) . 6_565
Sm1 C16 Sm4 31.6(3) . 6_565
C16 C17 C4 120.4(8) . .
C16 C17 C18 123.2(8) . .
C4 C17 C18 103.5(9) . .
C16 C17 Sm3 73.5(6) . .
C4 C17 Sm3 101.1(7) . .
C18 C17 Sm3 63.7(7) . .
C38 C18 C19 123.6(12) . .
C38 C18 C17 117.5(11) . .
C19 C18 C17 113.5(12) . .
C38 C18 Sm3 66.2(9) . .
C19 C18 Sm3 95.2(13) . .
C17 C18 Sm3 86.5(7) . .
C20 C19 C5 121.1(11) . .
C20 C19 C18 118.3(14) . .
C5 C19 C18 103.8(11) . .
C19 C20 C21 122.3(12) . .
C19 C20 C40 114.5(12) . .
C21 C20 C40 119.5(13) . .
C7 C21 C20 111.6(14) . .
C7 C21 C22 118.6(11) . .
C20 C21 C22 121.6(13) . .
C23 C22 C42 118.8(11) . .
C23 C22 C21 119.9(11) . .
C42 C22 C21 117.4(13) . .
C22 C23 C45 119.9(10) . .
C22 C23 C24 119.1(6) . .
C45 C23 C24 110.2(10) . .
C8 C24 C25 119.5(12) . .
C8 C24 C23 122.5(11) . .
C25 C24 C23 106.1(11) . .
C26 C25 C46 121.1(12) . .
C26 C25 C24 122.2(10) . .
C46 C25 C24 110.2(9) . .
C25 C26 C27 114.4(13) . .
C25 C26 C10 120.6(11) . .
C27 C26 C10 115.2(11) . .
C26 C27 C48 124.8(12) . .
C26 C27 C28 119.7(11) . .
C48 C27 C28 109.0(10) . .
C29 C28 C50 119.4(15) . .
C29 C28 C27 123.5(13) . .
C50 C28 C27 108.0(12) . .
C30 C29 C28 115.2(11) . .
C30 C29 C11 123.0(11) . .
C28 C29 C11 117.7(11) . .
C30 C29 Sm3 81.7(6) . 6_565
C28 C29 Sm3 101.9(13) . 6_565
C11 C29 Sm3 68.4(8) . 6_565
C30 C29 Sm1 66.0(6) . 6_565
C28 C29 Sm1 98.7(13) . 6_565
C11 C29 Sm1 86.4(8) . 6_565
Sm3 C29 Sm1 18.82(14) 6_565 6_565
C29 C30 C52 122.5(11) . .
C29 C30 C31 119.7(10) . .
C52 C30 C31 109.6(9) . .
C29 C30 Sm1 83.8(6) . 6_565
C52 C30 Sm1 83.2(9) . 6_565
C31 C30 Sm1 73.8(5) . 6_565
C29 C30 Sm3 68.1(6) . 6_565
C52 C30 Sm3 100.4(10) . 6_565
C31 C30 Sm3 75.0(6) . 6_565
Sm1 C30 Sm3 18.80(15) 6_565 6_565
C29 C30 Sm2 97.3(7) . .
C52 C30 Sm2 63.8(9) . .
C31 C30 Sm2 79.2(6) . .
Sm1 C30 Sm2 19.68(15) 6_565 .
Sm3 C30 Sm2 38.2(2) 6_565 .
C13 C31 C32 117.8(8) . .
C13 C31 C30 119.6(8) . .
C32 C31 C30 107.3(8) . .
C13 C31 Sm1 83.1(4) . 6_565
C32 C31 Sm1 72.9(6) . 6_565
C30 C31 Sm1 73.7(6) . 6_565
C13 C31 Sm3 67.3(4) . 6_565
C32 C31 Sm3 89.9(7) . 6_565
C30 C31 Sm3 75.2(6) . 6_565
Sm1 C31 Sm3 18.83(13) 6_565 6_565
C13 C31 Sm4 82.6(5) . 6_565
C32 C31 Sm4 62.1(7) . 6_565
C30 C31 Sm4 85.4(6) . 6_565
Sm1 C31 Sm4 13.4(3) 6_565 6_565
Sm3 C31 Sm4 27.8(3) 6_565 6_565
C13 C31 Sm2 99.4(5) . .
C32 C31 Sm2 56.8(6) . .
C30 C31 Sm2 73.3(6) . .
Sm1 C31 Sm2 18.67(12) 6_565 .
Sm3 C31 Sm2 37.50(19) 6_565 .
Sm4 C31 Sm2 17.3(3) 6_565 .
C33 C32 C53 122.0(9) . .
C33 C32 C31 122.7(9) . .
C53 C32 C31 108.0(8) . .
C33 C32 Sm1 84.8(7) . 6_565
C53 C32 Sm1 83.3(9) . 6_565
C31 C32 Sm1 74.5(6) . 6_565
C33 C32 Sm2 81.7(6) . .
C53 C32 Sm2 66.5(9) . .
C31 C32 Sm2 95.4(7) . .
Sm1 C32 Sm2 23.29(19) 6_565 .
C33 C32 Sm4 69.7(7) . 6_565
C53 C32 Sm4 86.9(10) . 6_565
C31 C32 Sm4 88.3(7) . 6_565
Sm1 C32 Sm4 16.2(3) 6_565 6_565
Sm2 C32 Sm4 20.4(3) . 6_565
C32 C33 C34 115.5(6) . .
C32 C33 C15 119.4(7) . .
C34 C33 C15 118.1(6) . .
C32 C33 Sm4 77.9(7) . 6_565
C34 C33 Sm4 86.5(5) . 6_565
C15 C33 Sm4 79.2(5) . 6_565
C32 C33 Sm4 96.3(7) . .
C34 C33 Sm4 71.8(4) . .
C15 C33 Sm4 75.9(5) . .
Sm4 C33 Sm4 19.8(5) 6_565 .
C32 C33 Sm2 67.7(6) . .
C34 C33 Sm2 77.6(4) . .
C15 C33 Sm2 98.4(4) . .
Sm4 C33 Sm2 19.2(3) 6_565 .
Sm4 C33 Sm2 30.1(3) . .
C32 C33 Sm1 65.1(6) . 6_565
C34 C33 Sm1 97.4(4) . 6_565
C15 C33 Sm1 81.9(4) . 6_565
Sm4 C33 Sm1 14.1(3) 6_565 6_565
Sm4 C33 Sm1 33.9(3) . 6_565
Sm2 C33 Sm1 21.45(14) . 6_565
C32 C33 Sm2 91.8(6) . 6_565
C34 C33 Sm2 59.3(3) . 6_565
C15 C33 Sm2 92.3(4) . 6_565
Sm4 C33 Sm2 27.3(3) 6_565 6_565
Sm4 C33 Sm2 16.9(3) . 6_565
Sm2 C33 Sm2 24.9(3) . 6_565
Sm1 C33 Sm2 39.33(14) 6_565 6_565
C33 C34 C55 121.0(7) . .
C33 C34 C35 122.4(6) . .
C55 C34 C35 108.9(7) . .
C33 C34 Sm2 92.9(4) . 6_565
C55 C34 Sm2 73.5(4) . 6_565
C35 C34 Sm2 74.7(6) . 6_565
C33 C34 Sm4 77.3(4) . .
C55 C34 Sm4 92.3(5) . .
C35 C34 Sm4 73.8(6) . .
Sm2 C34 Sm4 19.9(3) 6_565 .
C33 C34 Sm4 62.6(4) . 6_565
C55 C34 Sm4 89.7(5) . 6_565
C35 C34 Sm4 92.9(6) . 6_565
Sm2 C34 Sm4 30.3(3) 6_565 6_565
Sm4 C34 Sm4 19.4(5) . 6_565
C33 C34 Sm2 72.7(4) . .
C55 C34 Sm2 71.0(4) . .
C35 C34 Sm2 100.7(6) . .
Sm2 C34 Sm2 27.0(3) 6_565 .
Sm4 C34 Sm2 30.0(3) . .
Sm4 C34 Sm2 18.8(3) 6_565 .
C33 C34 Sm1 88.0(4) . .
C55 C34 Sm1 92.1(4) . .
C35 C34 Sm1 62.1(6) . .
Sm2 C34 Sm1 19.49(15) 6_565 .
Sm4 C34 Sm1 12.5(3) . .
Sm4 C34 Sm1 31.8(3) 6_565 .
Sm2 C34 Sm1 39.52(16) . .
C36 C35 C57 122.6(9) . .
C36 C35 C34 117.9(7) . .
C57 C35 C34 106.3(8) . .
C36 C35 Sm4 72.0(6) . .
C57 C35 Sm4 88.7(10) . .
C34 C35 Sm4 73.6(6) . .
C36 C35 Sm2 89.0(6) . 6_565
C57 C35 Sm2 70.6(9) . 6_565
C34 C35 Sm2 72.7(6) . 6_565
Sm4 C35 Sm2 19.8(3) . 6_565
C36 C35 Sm1 67.3(5) . .
C57 C35 Sm1 79.9(9) . .
C34 C35 Sm1 88.5(6) . .
Sm4 C35 Sm1 15.6(3) . .
Sm2 C35 Sm1 22.37(18) 6_565 .
C37 C36 C35 114.0(7) . .
C37 C36 C16 120.8(6) . .
C35 C36 C16 120.6(6) . .
C37 C36 Sm1 78.3(4) . .
C35 C36 Sm1 80.9(6) . .
C16 C36 Sm1 88.9(4) . .
C37 C36 Sm4 94.3(5) . .
C35 C36 Sm4 76.4(7) . .
C16 C36 Sm4 78.3(5) . .
Sm1 C36 Sm4 16.2(3) . .
C37 C36 Sm3 68.0(4) . .
C35 C36 Sm3 100.3(6) . .
C16 C36 Sm3 81.1(5) . .
Sm1 C36 Sm3 19.48(13) . .
Sm4 C36 Sm3 30.0(3) . .
C37 C36 Sm2 91.4(4) . 6_565
C35 C36 Sm2 62.5(6) . 6_565
C16 C36 Sm2 94.1(4) . 6_565
Sm1 C36 Sm2 19.13(12) . 6_565
Sm4 C36 Sm2 16.9(3) . 6_565
Sm3 C36 Sm2 38.50(19) . 6_565
C36 C37 C59 123.2(8) . .
C36 C37 C38 120.4(8) . .
C59 C37 C38 105.2(9) . .
C36 C37 Sm3 80.9(4) . .
C59 C37 Sm3 86.3(7) . .
C38 C37 Sm3 68.8(8) . .
C36 C37 Sm1 69.7(4) . .
C59 C37 Sm1 79.8(7) . .
C38 C37 Sm1 88.9(8) . .
Sm3 C37 Sm1 20.13(14) . .
C36 C37 Sm4 58.1(4) . .
C59 C37 Sm4 89.2(7) . .
C38 C37 Sm4 93.4(8) . .
Sm3 C37 Sm4 26.6(3) . .
Sm1 C37 Sm4 11.8(3) . .
C18 C38 C39 118.5(12) . .
C18 C38 C37 120.8(11) . .
C39 C38 C37 112.3(12) . .
C18 C38 Sm3 82.4(9) . .
C39 C38 Sm3 80.7(13) . .
C37 C38 Sm3 77.6(8) . .
C18 C38 Sm1 91.7(9) . .
C39 C38 Sm1 87.1(13) . .
C37 C38 Sm1 62.0(7) . .
Sm3 C38 Sm1 15.64(16) . .
C40 C39 C60 129.8(14) . .
C40 C39 C38 117.7(13) . .
C60 C39 C38 105.4(12) . .
C40 C39 Sm3 88.1(13) . .
C60 C39 Sm3 86.6(10) . .
C38 C39 Sm3 66.4(12) . .
C39 C40 C41 107.4(11) . .
C39 C40 C20 124.8(14) . .
C41 C40 C20 118.9(12) . .
C39 C40 Sm3 63.0(12) . .
C41 C40 Sm3 95.6(11) . .
C20 C40 Sm3 83.2(12) . .
C40 C41 C62 126.5(9) . .
C40 C41 C42 120.8(10) . .
C62 C41 C42 109.1(10) . .
C22 C42 C43 117.4(12) . .
C22 C42 C41 120.0(12) . .
C43 C42 C41 107.3(12) . .
C44 C43 C63 120.7(9) . .
C44 C43 C42 125.8(11) . .
C63 C43 C42 105.3(10) . .
C43 C44 C45 113.2(9) . .
C43 C44 C66 120.4(8) . .
C45 C44 C66 119.9(8) . .
C23 C45 C44 123.6(9) . .
C23 C45 C46 106.7(9) . .
C44 C45 C46 120.9(8) . .
C25 C46 C47 124.2(11) . .
C25 C46 C45 106.5(8) . .
C47 C46 C45 119.4(9) . .
C48 C47 C46 114.7(8) . .
C48 C47 C67 119.9(8) . .
C46 C47 C67 119.5(8) . .
C47 C48 C49 123.1(9) . .
C47 C48 C27 119.9(10) . .
C49 C48 C27 104.7(9) . .
C69 C49 C50 122.3(13) . .
C69 C49 C48 117.1(10) . .
C50 C49 C48 113.0(11) . .
C51 C50 C49 117.0(15) . .
C51 C50 C28 126.4(17) . .
C49 C50 C28 105.3(12) . .
C50 C51 C52 111.0(12) . .
C50 C51 C71 123.5(12) . .
C52 C51 C71 118.7(10) . .
C50 C51 Sm2 101.8(13) . .
C52 C51 Sm2 63.0(9) . .
C71 C51 Sm2 79.6(7) . .
C30 C52 C51 123.7(12) . .
C30 C52 C53 105.7(10) . .
C51 C52 C53 121.6(11) . .
C30 C52 Sm2 87.7(9) . .
C51 C52 Sm2 88.6(10) . .
C53 C52 Sm2 62.6(9) . .
C30 C52 Sm1 66.2(8) . 6_565
C51 C52 Sm1 97.8(11) . 6_565
C53 C52 Sm1 74.0(9) . 6_565
Sm2 C52 Sm1 21.7(2) . 6_565
C32 C53 C54 123.0(11) . .
C32 C53 C52 108.1(10) . .
C54 C53 C52 117.8(11) . .
C32 C53 Sm2 80.4(9) . .
C54 C53 Sm2 73.2(9) . .
C52 C53 Sm2 84.1(10) . .
C32 C53 Sm1 65.9(8) . 6_565
C54 C53 Sm1 94.6(9) . 6_565
C52 C53 Sm1 75.1(9) . 6_565
Sm2 C53 Sm1 21.5(2) . 6_565
C32 C53 Sm4 63.4(9) . 6_565
C54 C53 Sm4 84.7(9) . 6_565
C52 C53 Sm4 89.2(10) . 6_565
Sm2 C53 Sm4 17.0(3) . 6_565
Sm1 C53 Sm4 14.6(3) 6_565 6_565
C55 C54 C53 113.1(10) . .
C55 C54 C72 121.1(8) . .
C53 C54 C72 122.1(10) . .
C55 C54 Sm2 86.3(6) . .
C53 C54 Sm2 72.2(9) . .
C72 C54 Sm2 91.9(6) . .
C55 C54 Sm2 64.9(5) . 6_565
C53 C54 Sm2 95.1(9) . 6_565
C72 C54 Sm2 90.5(5) . 6_565
Sm2 C54 Sm2 26.3(3) . 6_565
C54 C55 C34 123.3(8) . .
C54 C55 C56 119.6(7) . .
C34 C55 C56 106.2(8) . .
C54 C55 Sm2 85.7(5) . 6_565
C34 C55 Sm2 74.7(4) . 6_565
C56 C55 Sm2 75.5(5) . 6_565
C54 C55 Sm2 62.3(5) . .
C34 C55 Sm2 78.9(4) . .
C56 C55 Sm2 100.4(5) . .
Sm2 C55 Sm2 27.8(3) 6_565 .
C54 C55 Sm4 90.0(6) . .
C34 C55 Sm4 59.7(4) . .
C56 C55 Sm4 86.8(5) . .
Sm2 C55 Sm4 16.2(3) 6_565 .
Sm2 C55 Sm4 27.7(3) . .
C74 C56 C57 117.1(11) . .
C74 C56 C55 120.9(8) . .
C57 C56 C55 110.0(9) . .
C74 C56 Sm2 90.6(6) . 6_565
C57 C56 Sm2 70.8(9) . 6_565
C55 C56 Sm2 72.8(5) . 6_565
C58 C57 C35 121.5(11) . .
C58 C57 C56 123.0(11) . .
C35 C57 C56 107.7(8) . .
C58 C57 Sm2 86.4(11) . 6_565
C35 C57 Sm2 77.6(9) . 6_565
C56 C57 Sm2 77.2(9) . 6_565
C58 C57 Sm1 75.1(9) . .
C35 C57 Sm1 69.8(9) . .
C56 C57 Sm1 98.8(10) . .
Sm2 C57 Sm1 21.6(2) 6_565 .
C58 C57 Sm4 88.9(10) . .
C35 C57 Sm4 62.5(9) . .
C56 C57 Sm4 89.7(9) . .
Sm2 C57 Sm4 16.9(3) 6_565 .
Sm1 C57 Sm4 13.9(3) . .
C57 C58 C59 115.8(9) . .
C57 C58 C76 119.8(10) . .
C59 C58 C76 119.0(9) . .
C57 C58 Sm1 75.7(10) . .
C59 C58 Sm1 73.0(9) . .
C76 C58 Sm1 97.9(10) . .
C57 C58 Sm2 63.9(10) . 6_565
C59 C58 Sm2 94.0(9) . 6_565
C76 C58 Sm2 89.0(9) . 6_565
Sm1 C58 Sm2 21.07(17) . 6_565
C37 C59 C58 121.2(9) . .
C37 C59 C60 108.6(8) . .
C58 C59 C60 119.4(9) . .
C37 C59 Sm1 69.4(6) . .
C58 C59 Sm1 77.1(9) . .
C60 C59 Sm1 91.4(7) . .
C37 C59 Sm3 63.4(6) . .
C58 C59 Sm3 94.7(10) . .
C60 C59 Sm3 77.6(7) . .
Sm1 C59 Sm3 18.54(15) . .
C39 C60 C61 119.1(12) . .
C39 C60 C59 108.1(10) . .
C61 C60 C59 120.7(11) . .
C39 C60 Sm3 63.9(10) . .
C61 C60 Sm3 97.4(12) . .
C59 C60 Sm3 72.4(7) . .
C62 C61 C60 114.1(10) . .
C62 C61 C77 119.1(12) . .
C60 C61 C77 120.6(11) . .
C61 C62 C41 121.7(10) . .
C61 C62 C63 122.5(11) . .
C41 C62 C63 104.7(8) . .
C64 C63 C43 119.5(8) . .
C64 C63 C62 118.4(8) . .
C43 C63 C62 112.3(9) . .
C63 C64 C65 120.7(7) . .
C63 C64 C78 120.4(7) . .
C65 C64 C78 108.8(7) . .
C66 C65 C80 119.8(8) . .
C66 C65 C64 120.7(8) . .
C80 C65 C64 108.2(7) . .
C65 C66 C67 120.0(9) . .
C65 C66 C44 116.7(7) . .
C67 C66 C44 118.9(9) . .
C68 C67 C66 118.0(9) . .
C68 C67 C47 114.9(8) . .
C66 C67 C47 121.1(9) . .
C67 C68 C81 122.2(8) . .
C67 C68 C69 123.0(9) . .
C81 C68 C69 105.3(9) . .
C49 C69 C70 119.6(10) . .
C49 C69 C68 120.4(9) . .
C70 C69 C68 109.1(9) . .
C71 C70 C82 120.1(8) . .
C71 C70 C69 121.1(9) . .
C82 C70 C69 108.2(8) . .
C70 C71 C72 118.3(8) . .
C70 C71 C51 115.5(8) . .
C72 C71 C51 121.1(9) . .
C73 C72 C71 119.5(7) . .
C73 C72 C54 116.6(8) . .
C71 C72 C54 118.2(8) . .
C73 C72 Sm2 104.2(5) . .
C71 C72 Sm2 85.4(5) . .
C54 C72 Sm2 57.2(5) . .
C72 C73 C83 121.6(7) . .
C72 C73 C74 121.3(7) . .
C83 C73 C74 105.7(6) . .
C56 C74 C75 121.9(9) . .
C56 C74 C73 119.6(8) . .
C75 C74 C73 109.3(6) . .
C56 C74 Sm2 62.0(5) . 6_565
C75 C74 Sm2 89.3(5) . 6_565
C73 C74 Sm2 90.8(4) . 6_565
C76 C75 C84 121.4(7) . .
C76 C75 C74 121.2(8) . .
C84 C75 C74 107.3(6) . .
C75 C76 C77 116.3(8) . .
C75 C76 C58 116.2(8) . .
C77 C76 C58 122.1(9) . .
C78 C77 C76 121.8(10) . .
C78 C77 C61 116.5(9) . .
C76 C77 C61 117.8(9) . .
C77 C78 C79 120.1(9) . .
C77 C78 C64 121.3(8) . .
C79 C78 C64 106.3(6) . .
C84 C79 C78 118.0(8) . .
C84 C79 C80 120.2(8) . .
C78 C79 C80 109.6(6) . .
C81 C80 C65 121.2(7) . .
C81 C80 C79 121.9(9) . .
C65 C80 C79 106.7(6) . .
C80 C81 C68 118.7(7) . .
C80 C81 C82 117.4(9) . .
C68 C81 C82 110.5(9) . .
C83 C82 C70 121.7(7) . .
C83 C82 C81 121.1(8) . .
C70 C82 C81 106.1(7) . .
C82 C83 C73 118.4(7) . .
C82 C83 C84 121.0(8) . .
C73 C83 C84 110.1(6) . .
C79 C84 C75 122.1(7) . .
C79 C84 C83 118.4(8) . .
C75 C84 C83 106.9(6) . .
N1 Ni1 N1 177.07(16) . 6_565
N1 Ni1 N2 90.08(8) . .
N1 Ni1 N2 90.08(8) 6_565 .
N1 Ni1 N3 89.86(8) . .
N1 Ni1 N3 89.86(8) 6_565 .
N2 Ni1 N3 177.60(13) . .
C85 N1 C88 102.3(2) . .
C85 N1 Ni1 128.97(19) . .
C88 N1 Ni1 128.7(2) . .
C90 N2 C90 104.2(3) 6_565 .
C90 N2 Ni1 127.90(16) 6_565 .
C90 N2 Ni1 127.90(16) . .
C93 N3 C93 103.6(3) 6_565 .
C93 N3 Ni1 128.17(15) 6_565 .
C93 N3 Ni1 128.17(15) . .
C94 C85 N1 124.0(2) . .
C94 C85 C86 123.5(3) . .
N1 C85 C86 112.4(2) . .
C87 C86 C85 106.6(3) . .
C87 C86 C95 129.3(3) . .
C85 C86 C95 124.1(3) . .
C86 C87 C88 106.5(3) . .
C86 C87 C97 130.2(3) . .
C88 C87 C97 123.2(3) . .
C89 C88 N1 124.1(3) . .
C89 C88 C87 123.8(3) . .
N1 C88 C87 112.1(3) . .
C90 C89 C88 123.9(3) . .
C90 C89 H89 118.0 . .
C88 C89 H89 118.0 . .
C89 C90 N2 125.3(3) . .
C89 C90 C91 123.6(3) . .
N2 C90 C91 111.1(3) . .
C91 C91 C90 106.80(18) 6_565 .
C91 C91 C99 129.1(2) 6_565 .
C90 C91 C99 124.1(3) . .
C92 C92 C93 106.37(15) 6_565 .
C92 C92 C101 128.83(16) 6_565 .
C93 C92 C101 124.6(3) . .
C94 C93 N3 124.6(2) . .
C94 C93 C92 123.5(2) . .
N3 C93 C92 111.8(2) . .
C93 C94 C85 124.3(2) . .
C93 C94 H94 117.8 . .
C85 C94 H94 117.8 . .
C86 C95 C96 112.8(3) . .
C86 C95 H95A 109.0 . .
C96 C95 H95A 109.0 . .
C86 C95 H95B 109.0 . .
C96 C95 H95B 109.0 . .
H95A C95 H95B 107.8 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C87 C97 C98 113.1(3) . .
C87 C97 H97A 109.0 . .
C98 C97 H97A 109.0 . .
C87 C97 H97B 109.0 . .
C98 C97 H97B 109.0 . .
H97A C97 H97B 107.8 . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C91 C99 C100 113.1(3) . .
C91 C99 H99A 109.0 . .
C100 C99 H99A 109.0 . .
C91 C99 H99B 109.0 . .
C100 C99 H99B 109.0 . .
H99A C99 H99B 107.8 . .
C99 C100 H10A 109.5 . .
C99 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C99 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C92 C101 C102 111.6(2) . .
C92 C101 H10D 109.3 . .
C102 C101 H10D 109.3 . .
C92 C101 H10E 109.3 . .
C102 C101 H10E 109.3 . .
H10D C101 H10E 108.0 . .
C101 C102 H10F 109.5 . .
C101 C102 H10G 109.5 . .
H10F C102 H10G 109.5 . .
C101 C102 H10H 109.5 . .
H10F C102 H10H 109.5 . .
H10G C102 H10H 109.5 . .
C104 C103 C108 111.8(18) . .
C104 C103 C109 120.9(16) . .
C108 C103 C109 127.3(18) . .
C105 C104 C103 126.8(14) . .
C105 C104 H104 116.6 . .
C103 C104 H104 116.6 . .
C104 C105 C106 118.8(13) . .
C104 C105 H105 120.6 . .
C106 C105 H105 120.6 . .
C107 C106 C105 116.4(15) . .
C107 C106 H106 121.8 . .
C105 C106 H106 121.8 . .
C108 C107 C106 121.6(14) . .
C108 C107 H107 119.2 . .
C106 C107 H107 119.2 . .
C107 C108 C103 124.6(18) . .
C107 C108 H108 117.7 . .
C103 C108 H108 117.7 . .
C115 C110 C111 117.7(5) . .
C115 C110 C116 121.5(5) . .
C111 C110 C116 120.8(5) . .
C112 C111 C110 120.6(5) . .
C112 C111 H111 119.7 . .
C110 C111 H111 119.7 . .
C113 C112 C111 120.2(6) . .
C113 C112 H112 119.9 . .
C111 C112 H112 119.9 . .
C113 C112 H12A 126.2 . .
C111 C112 H12A 113.5 . .
H112 C112 H12A 6.9 . .
C113 C112 H12B 50.3 . .
C111 C112 H12B 148.9 . .
H112 C112 H12B 77.4 . .
H12A C112 H12B 84.3 . .
C113 C112 H12C 61.1 . .
C111 C112 H12C 134.0 . .
H112 C112 H12C 77.7 . .
H12A C112 H12C 80.2 . .
H12B C112 H12C 71.8 . .
C114 C113 C112 119.7(6) . .
C114 C113 H113 120.2 . .
C112 C113 H113 120.2 . .
C114 C113 H12B 148.4 . .
C112 C113 H12B 61.1 . .
H113 C113 H12B 68.5 . .
C114 C113 H12C 134.3 . .
C112 C113 H12C 59.4 . .
H113 C113 H12C 79.1 . .
H12B C113 H12C 75.6 . .
C113 C114 C115 120.8(5) . .
C113 C114 H114 119.6 . .
C115 C114 H114 119.6 . .
C110 C115 C114 121.0(5) . .
C110 C115 H115 119.5 . .
C114 C115 H115 119.5 . .
C110 C116 H11A 109.4 . .
C110 C116 H11B 109.5 . .
H11A C116 H11B 109.5 . .
C122 C117 C118 114.9(19) . .
C122 C117 C123 125(2) . .
C118 C117 C123 120(2) . .
C119 C118 C117 123.0(19) . .
C119 C118 H118 118.5 . .
C117 C118 H118 118.5 . .
C118 C119 C120 121(2) . .
C118 C119 H119 119.4 . .
C120 C119 H119 119.4 . .
C121 C120 C119 115.8(19) . .
C121 C120 H11A 88.5 . .
C119 C120 H11A 151.4 . .
C121 C120 H120 122.1 . .
C119 C120 H120 122.1 . .
H11A C120 H120 36.8 . .
C122 C121 C120 123(2) . .
C122 C121 H11A 151.1 . .
C120 C121 H11A 29.7 . .
C122 C121 H11B 124.3 . .
C120 C121 H11B 93.1 . .
H11A C121 H11B 68.4 . .
C122 C121 H121 118.7 . .
C120 C121 H121 118.7 . .
H11A C121 H121 89.6 . .
H11B C121 H121 49.9 . .
C121 C122 C117 122(2) . .
C121 C122 H122 118.8 . .
C117 C122 H122 118.8 . .
C117 C123 H12A 110.8 . .
C117 C123 H12B 111.4 . .
H12A C123 H12B 109.5 . .
C117 C123 H12C 106.1 . .
H12A C123 H12C 109.5 . .
H12B C123 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 Sm4 0.720(13) .
Sm1 Sm3 0.898(6) .
Sm1 Sm2 1.029(7) 6_565
Sm1 Sm4 1.600(13) 6_565
Sm1 Sm2 1.975(7) .
Sm1 Sm1 2.2220(10) 6_565
Sm1 C36 2.487(6) .
Sm1 C32 2.536(14) 6_565
Sm1 C30 2.556(12) 6_565
Sm1 C31 2.557(7) 6_565
Sm1 Sm3 2.567(7) 6_565
Sm1 C37 2.597(7) .
Sm2 Sm4 0.908(13) 6_565
Sm2 Sm1 1.029(7) 6_565
Sm2 Sm2 1.278(14) 6_565
Sm2 Sm4 1.414(14) .
Sm2 Sm3 1.888(9) 6_565
Sm2 C53 2.380(18) .
Sm2 C54 2.393(12) .
Sm2 C57 2.55(2) 6_565
Sm2 C32 2.560(14) .
Sm2 C55 2.600(9) 6_565
Sm2 C34 2.616(8) 6_565
Sm3 Sm4 1.365(15) .
Sm3 Sm2 1.888(9) 6_565
Sm3 Sm4 2.063(14) 6_565
Sm3 C38 2.41(2) .
Sm3 C11 2.471(18) 6_565
Sm3 C12 2.517(17) 6_565
Sm3 C37 2.526(9) .
Sm3 Sm1 2.567(7) 6_565
Sm3 C13 2.577(9) 6_565
Sm3 C39 2.60(2) .
Sm3 Sm3 2.603(15) 6_565
Sm4 Sm2 0.908(13) 6_565
Sm4 Sm4 0.92(3) 6_565
Sm4 Sm1 1.600(13) 6_565
Sm4 Sm3 2.063(14) 6_565
Sm4 C33 2.456(14) 6_565
Sm4 C32 2.560(18) 6_565
Sm4 C36 2.575(14) .
Sm4 C15 2.607(15) 6_565
Sm4 C34 2.629(15) .
C1 C2 1.379(7) .
C1 C9 1.443(6) .
C1 C6 1.454(6) .
C2 C12 1.444(6) .
C2 C3 1.453(6) .
C2 Sm3 2.901(12) 6_565
C3 C4 1.379(7) .
C3 C14 1.441(5) .
C4 C17 1.444(6) .
C4 C5 1.451(6) .
C5 C6 1.379(6) .
C5 C19 1.447(6) .
C6 C7 1.444(5) .
C7 C21 1.419(5) .
C7 C8 1.449(5) .
C8 C24 1.375(7) .
C8 C9 1.450(5) .
C9 C10 1.417(5) .
C10 C11 1.448(7) .
C10 C26 1.452(6) .
C10 Sm3 2.838(19) 6_565
C11 C12 1.416(5) .
C11 C29 1.454(6) .
C11 Sm3 2.471(18) 6_565
C11 Sm1 3.057(16) 6_565
C12 C13 1.446(5) .
C12 Sm3 2.517(17) 6_565
C13 C31 1.374(7) .
C13 C14 1.445(5) .
C13 Sm3 2.577(9) 6_565
C13 Sm1 2.755(6) 6_565
C13 Sm4 3.039(14) 6_565
C14 C15 1.418(5) .
C14 Sm3 2.827(11) 6_565
C14 Sm4 2.961(15) 6_565
C14 Sm1 2.998(8) 6_565
C15 C16 1.442(7) .
C15 C33 1.449(6) .
C15 Sm4 2.607(15) 6_565
C15 Sm1 2.952(7) 6_565
C16 C17 1.417(5) .
C16 C36 1.452(6) .
C16 Sm4 3.005(15) 6_565
C17 C18 1.447(5) .
C18 C38 1.373(7) .
C18 C19 1.447(5) .
C19 C20 1.418(5) .
C20 C21 1.447(7) .
C20 C40 1.452(6) .
C21 C22 1.453(6) .
C22 C23 1.409(7) .
C22 C42 1.422(5) .
C23 C45 1.421(5) .
C23 C24 1.432(6) .
C24 C25 1.431(6) .
C25 C26 1.407(7) .
C25 C46 1.422(5) .
C26 C27 1.419(6) .
C27 C48 1.431(7) .
C27 C28 1.476(9) .
C28 C29 1.420(6) .
C28 C50 1.432(7) .
C29 C30 1.408(7) .
C29 Sm3 2.603(13) 6_565
C29 Sm1 2.781(10) 6_565
C30 C52 1.420(6) .
C30 C31 1.430(6) .
C30 Sm1 2.556(12) 6_565
C30 Sm3 2.776(14) 6_565
C31 C32 1.427(6) .
C31 Sm1 2.557(7) 6_565
C31 Sm3 2.773(9) 6_565
C31 Sm4 2.894(14) 6_565
C32 C33 1.405(7) .
C32 C53 1.420(6) .
C32 Sm1 2.536(14) 6_565
C32 Sm4 2.560(18) 6_565
C33 C34 1.420(5) .
C33 Sm4 2.456(14) 6_565
C33 Sm1 2.785(6) 6_565
C33 Sm2 3.039(9) 6_565
C34 C55 1.430(6) .
C34 C35 1.477(9) .
C34 Sm2 2.616(8) 6_565
C34 Sm4 2.762(15) 6_565
C35 C36 1.419(5) .
C35 C57 1.430(7) .
C35 Sm2 2.642(14) 6_565
C36 C37 1.407(7) .
C36 Sm2 2.978(8) 6_565
C37 C59 1.422(5) .
C37 C38 1.429(6) .
C38 C39 1.429(6) .
C39 C40 1.408(7) .
C39 C60 1.421(6) .
C40 C41 1.419(6) .
C41 C62 1.428(7) .
C41 C42 1.476(9) .
C42 C43 1.431(7) .
C43 C44 1.408(7) .
C43 C63 1.430(6) .
C44 C45 1.423(7) .
C44 C66 1.460(6) .
C45 C46 1.476(10) .
C46 C47 1.424(7) .
C47 C48 1.408(7) .
C47 C67 1.460(6) .
C48 C49 1.431(6) .
C49 C69 1.375(7) .
C49 C50 1.429(6) .
C50 C51 1.407(7) .
C51 C52 1.425(7) .
C51 C71 1.459(6) .
C52 C53 1.475(10) .
C52 Sm1 2.773(17) 6_565
C53 C54 1.423(7) .
C53 Sm1 2.758(16) 6_565
C53 Sm4 2.86(2) 6_565
C54 C55 1.407(7) .
C54 C72 1.458(6) .
C54 Sm2 2.863(12) 6_565
C55 C56 1.430(6) .
C55 Sm2 2.600(9) 6_565
C56 C74 1.372(7) .
C56 C57 1.429(6) .
C56 Sm2 2.634(11) 6_565
C57 C58 1.406(7) .
C57 Sm2 2.55(2) 6_565
C58 C59 1.423(7) .
C58 C76 1.460(6) .
C58 Sm2 2.835(17) 6_565
C59 C60 1.478(9) .
C60 C61 1.422(7) .
C61 C62 1.406(7) .
C61 C77 1.461(6) .
C62 C63 1.431(6) .
C63 C64 1.374(7) .
C64 C65 1.447(5) .
C64 C78 1.448(5) .
C65 C66 1.418(5) .
C65 C80 1.444(6) .
C66 C67 1.446(7) .
C67 C68 1.418(5) .
C68 C81 1.441(8) .
C68 C69 1.449(5) .
C69 C70 1.447(5) .
C70 C71 1.417(5) .
C70 C82 1.443(8) .
C71 C72 1.444(7) .
C72 C73 1.417(5) .
C73 C83 1.426(8) .
C73 C74 1.446(5) .
C74 C75 1.446(5) .
C74 Sm2 2.983(10) 6_565
C75 C76 1.416(5) .
C75 C84 1.433(8) .
C76 C77 1.443(7) .
C77 C78 1.417(5) .
C78 C79 1.444(6) .
C79 C84 1.378(7) .
C79 C80 1.454(6) .
C80 C81 1.379(7) .
C81 C82 1.452(6) .
C82 C83 1.379(7) .
C83 C84 1.451(6) .
Ni1 N1 1.924(2) .
Ni1 N1 1.924(2) 6_565
Ni1 N2 1.947(3) .
Ni1 N3 1.954(3) .
N1 C85 1.394(4) .
N1 C88 1.403(3) .
N2 C90 1.384(3) 6_565
N2 C90 1.384(3) .
N3 C93 1.381(3) 6_565
N3 C93 1.381(3) .
C85 C94 1.373(4) .
C85 C86 1.454(4) .
C86 C87 1.349(5) .
C86 C95 1.503(5) .
C87 C88 1.456(4) .
C87 C97 1.506(4) .
C88 C89 1.373(4) .
C89 C90 1.365(4) .
C89 H89 0.9500 .
C90 C91 1.450(4) .
C91 C91 1.346(7) 6_565
C91 C99 1.496(4) .
C92 C92 1.354(6) 6_565
C92 C93 1.448(3) .
C92 C101 1.497(4) .
C93 C94 1.369(4) .
C94 H94 0.9500 .
C95 C96 1.526(5) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 C98 1.512(7) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 C100 1.532(5) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C101 C102 1.535(4) .
C101 H10D 0.9900 .
C101 H10E 0.9900 .
C102 H10F 0.9800 .
C102 H10G 0.9800 .
C102 H10H 0.9800 .
C103 C104 1.40(2) .
C103 C108 1.40(2) .
C103 C109 1.479(19) .
C104 C105 1.31(3) .
C104 H104 0.9500 .
C105 C106 1.45(3) .
C105 H105 0.9500 .
C106 C107 1.37(2) .
C106 H106 0.9500 .
C107 C108 1.34(3) .
C107 H107 0.9500 .
C108 H108 0.9500 .
C109 H10I 0.9800 .
C109 H10J 0.9800 .
C109 H10K 0.9800 .
C110 C115 1.383(7) .
C110 C111 1.406(8) .
C110 C116 1.501(7) .
C111 C112 1.391(10) .
C111 H111 0.9500 .
C112 C113 1.376(8) .
C112 H112 0.9500 .
C112 H12A 1.0227 .
C112 H12B 1.2943 .
C112 H12C 1.3754 .
C113 C114 1.366(8) .
C113 H113 0.9500 .
C113 H12B 1.1376 .
C113 H12C 1.3984 .
C114 C115 1.387(8) .
C114 H114 0.9500 .
C115 H115 0.9500 .
C116 H11A 0.9600 .
C116 H11B 0.9599 .
C117 C122 1.40(2) .
C117 C118 1.41(2) .
C117 C123 1.47(2) .
C118 C119 1.31(3) .
C118 H118 0.9500 .
C119 C120 1.43(3) .
C119 H119 0.9500 .
C120 C121 1.38(2) .
C120 H11A 0.7733 .
C120 H120 0.9500 .
C121 C122 1.33(3) .
C121 H11A 1.5611 .
C121 H11B 1.1678 .
C121 H121 0.9500 .
C122 H122 0.9500 .
C123 H12A 0.9600 .
C123 H12B 0.9600 .
C123 H12C 0.9600 .
