#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:37:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178956 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/85/4118547.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_4118547
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(C6 H6)'
_chemical_formula_sum            'C130 H56 N4 Ni Sm'
_chemical_formula_weight         1882.85
_chemical_name_common            Sm@C2(5)-C82.Ni(OEP).2benzene
_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
_audit_update_record
;
2010-11-12 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.208(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3364(4)
_cell_length_b                   15.0718(2)
_cell_length_c                   19.7948(3)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      33.6
_cell_measurement_theta_min      2.7
_cell_volume                     7538.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       'ω and φ'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            98570
_diffrn_reflns_theta_full        32.58
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.676
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         14174
_refine_ls_number_restraints     2752
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1136P)²+20.9782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                11674
_reflns_number_total             14174
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja304867j_si_002.cif
_cod_data_source_block           mn2044
_cod_original_cell_volume        7538.57(19)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4118547
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 0.67608(2) 0.59738(3) 0.20664(3) 0.03685(12) Uani 0.25 1 d P . .
Sm2 Sm 0.75283(13) 0.4616(3) 0.14808(13) 0.0458(8) Uani 0.09 1 d PU . .
Sm3 Sm 0.72214(12) 0.4887(4) 0.10861(13) 0.0528(14) Uani 0.06 1 d PU . .
Sm4 Sm 0.7442(2) 0.4781(4) 0.12963(19) 0.0380(18) Uani 0.06 1 d PU . .
Sm5 Sm 0.7514(3) 0.5000 0.1405(3) 0.0224(13) Uiso 0.06 2 d SPU . .
Sm6 Sm 0.6758(3) 0.4340(6) 0.2376(4) 0.0159(13) Uiso 0.01 1 d P . .
C1_1 C 0.7074(6) 0.7580(10) 0.2644(7) 0.078(4) Uani 0.45 1 d PDU . -1
C2_1 C 0.6727(4) 0.7175(5) 0.3089(4) 0.0581(19) Uani 0.45 1 d PDU . -1
C3_1 C 0.6201(5) 0.7090(7) 0.2736(4) 0.0425(19) Uani 0.45 1 d PDU . -1
C4_1 C 0.6095(4) 0.7285(5) 0.2016(5) 0.0540(19) Uani 0.45 1 d PDU . -1
C5_1 C 0.6485(3) 0.7602(5) 0.1575(4) 0.0608(19) Uani 0.45 1 d PDU . -1
C6_1 C 0.7003(4) 0.7761(5) 0.1919(6) 0.064(3) Uani 0.45 1 d PDU . -1
C7_1 C 0.7505(3) 0.7545(4) 0.1625(4) 0.0463(15) Uani 0.45 1 d PDU . -1
C9_1 C 0.7642(4) 0.7316(6) 0.2739(4) 0.0398(10) Uani 0.45 1 d PDU . -1
C10_1 C 0.7841(3) 0.6645(6) 0.3278(5) 0.056(2) Uani 0.45 1 d PDU . -1
C11_1 C 0.7448(4) 0.6308(6) 0.3730(4) 0.0465(17) Uani 0.45 1 d PDU . -1
C12_1 C 0.6919(4) 0.6593(5) 0.3572(4) 0.0492(16) Uani 0.45 1 d PDU . -1
C13_1 C 0.6577(3) 0.5820(6) 0.3714(4) 0.053(2) Uani 0.45 1 d PDU . -1
C14_1 C 0.6132(3) 0.5589(6) 0.3331(4) 0.053(2) Uani 0.45 1 d PDU . -1
C15_1 C 0.5914(3) 0.6246(5) 0.2844(3) 0.058(2) Uani 0.45 1 d PDU . -1
C16_1 C 0.5578(2) 0.5963(5) 0.2226(3) 0.0396(13) Uani 0.45 1 d PDU . -1
C17_1 C 0.5659(5) 0.6689(7) 0.1727(5) 0.0383(19) Uani 0.45 1 d PDU . -1
C18_1 C 0.5692(3) 0.6343(5) 0.1018(4) 0.0571(19) Uani 0.45 1 d PDU . -1
C19_1 C 0.6096(4) 0.6718(7) 0.0600(5) 0.051(2) Uani 0.45 1 d PDU . -1
C20_1 C 0.6486(5) 0.7309(7) 0.0922(4) 0.062(3) Uani 0.45 1 d PDU . -1
C21_1 C 0.7007(4) 0.7167(5) 0.0605(4) 0.057(2) Uani 0.45 1 d PDU . -1
C22_1 C 0.7494(4) 0.7176(5) 0.0931(4) 0.061(2) Uani 0.45 1 d PDU . -1
C23_1 C 0.7912(4) 0.6565(8) 0.0777(5) 0.0580(14) Uani 0.45 1 d PDU . -1
C24_1 C 0.8311(3) 0.6250(7) 0.1284(4) 0.060(2) Uani 0.45 1 d PDU . -1
C25_1 C 0.8286(4) 0.6591(8) 0.1962(5) 0.053(2) Uani 0.45 1 d PDU . -1
C26_1 C 0.8501(3) 0.6061(7) 0.2514(4) 0.059(2) Uani 0.45 1 d PDU . -1
C27_1 C 0.8263(3) 0.6054(6) 0.3187(4) 0.058(2) Uani 0.45 1 d PDU . -1
C28_1 C 0.8270(3) 0.5182(8) 0.3474(4) 0.066(3) Uani 0.45 1 d PDU . -1
C29_1 C 0.7878(3) 0.4828(5) 0.3814(3) 0.058(3) Uani 0.45 1 d PDU . -1
C30_1 C 0.7468(3) 0.5403(5) 0.3977(3) 0.0565(18) Uani 0.45 1 d PDU . -1
C31_1 C 0.6929(3) 0.5111(9) 0.3991(3) 0.062(3) Uani 0.45 1 d PDU . -1
C32_1 C 0.6797(4) 0.4250(5) 0.3883(4) 0.0504(17) Uani 0.45 1 d PDU . -1
C33_1 C 0.6311(4) 0.4011(6) 0.3510(4) 0.0532(17) Uani 0.45 1 d PDU . -1
C34_1 C 0.5956(3) 0.4705(5) 0.3173(4) 0.0504(19) Uani 0.45 1 d PDU . -1
C35_1 C 0.5646(3) 0.4417(5) 0.2569(4) 0.0500(16) Uani 0.45 1 d PDU . -1
C36_1 C 0.5459(2) 0.5111(10) 0.2086(3) 0.052(3) Uani 0.45 1 d PDU . -1
C37_1 C 0.53682(18) 0.4870(8) 0.1391(3) 0.045(3) Uani 0.45 1 d PDU . -1
C38_1 C 0.5523(3) 0.5492(5) 0.0858(4) 0.0539(17) Uani 0.45 1 d PDU . -1
C39_1 C 0.5765(3) 0.5044(11) 0.0316(3) 0.0620(19) Uani 0.45 1 d PDU . -1
C40_1 C 0.6194(3) 0.5273(4) -0.0008(3) 0.0553(19) Uani 0.45 1 d PDU . -1
C41_1 C 0.6344(4) 0.6186(6) 0.0108(4) 0.052(2) Uani 0.45 1 d PDU . -1
C42_1 C 0.6887(4) 0.6476(5) 0.0095(3) 0.0468(18) Uani 0.45 1 d PDU . -1
C43_1 C 0.7251(4) 0.5879(5) -0.0074(3) 0.059(2) Uani 0.45 1 d PDU . -1
C44_1 C 0.7791(4) 0.5896(7) 0.0234(4) 0.069(3) Uani 0.45 1 d PDU . -1
C45_1 C 0.7987(4) 0.5105(15) 0.0272(4) 0.088(4) Uani 0.45 1 d PDU . -1
C46_1 C 0.8336(4) 0.4737(7) 0.0743(7) 0.083(3) Uani 0.45 1 d PDU . -1
C47_1 C 0.8525(3) 0.5439(7) 0.1218(6) 0.075(3) Uani 0.45 1 d PDU . -1
C48_1 C 0.8703(3) 0.4873(10) 0.1780(6) 0.079(4) Uani 0.45 1 d PDU . -1
C49_1 C 0.8683(2) 0.5244(6) 0.2391(5) 0.064(3) Uani 0.45 1 d PDU . -1
C50_1 C 0.8556(3) 0.4666(6) 0.2974(5) 0.083(3) Uani 0.45 1 d PDU . -1
C51_1 C 0.8426(4) 0.3826(8) 0.2842(7) 0.080(3) Uani 0.45 1 d PDU . -1
C52_1 C 0.8021(3) 0.3461(6) 0.3230(6) 0.056(2) Uani 0.45 1 d PDU . -1
C53_1 C 0.7726(3) 0.3898(5) 0.3698(4) 0.0489(16) Uani 0.45 1 d PDU . -1
C54_1 C 0.7205(4) 0.3651(7) 0.3732(4) 0.0497(19) Uani 0.45 1 d PDU . -1
C55_1 C 0.6968(4) 0.2979(6) 0.3284(4) 0.0548(19) Uani 0.45 1 d PDU . -1
C56_1 C 0.6380(3) 0.3286(8) 0.3205(4) 0.067(2) Uani 0.45 1 d PDU . -1
C57_1 C 0.6124(6) 0.3034(10) 0.2609(7) 0.075(4) Uani 0.45 1 d PDU . -1
C58_1 C 0.5683(3) 0.3594(6) 0.2324(4) 0.0561(19) Uani 0.45 1 d PDU . -1
C59_1 C 0.5666(7) 0.3455(9) 0.1592(6) 0.055(3) Uani 0.45 1 d PDU . -1
C60_1 C 0.5467(2) 0.4055(5) 0.1148(3) 0.0452(14) Uani 0.45 1 d PDU . -1
C61_1 C 0.5725(3) 0.4086(5) 0.0502(3) 0.0477(15) Uani 0.45 1 d PDU . -1
C62_1 C 0.6118(5) 0.3504(8) 0.0391(6) 0.057(3) Uani 0.45 1 d PDU . -1
C63_1 C 0.6596(5) 0.3752(7) 0.0084(5) 0.058(3) Uani 0.45 1 d PDU . -1
C64_1 C 0.6620(3) 0.4654(5) -0.0150(3) 0.061(2) Uani 0.45 1 d PDU . -1
C66_1 C 0.7555(5) 0.4414(6) 0.0030(4) 0.062(2) Uani 0.45 1 d PDU . -1
C67_1 C 0.7527(5) 0.3605(7) 0.0353(5) 0.091(3) Uani 0.45 1 d PDU . -1
C68_1 C 0.7870(4) 0.3263(8) 0.0916(5) 0.0580(14) Uani 0.45 1 d PDU . -1
C69_1 C 0.8281(5) 0.3859(9) 0.0964(7) 0.103(4) Uani 0.45 1 d PDU . -1
C70_1 C 0.8565(4) 0.4025(7) 0.1635(6) 0.079(3) Uani 0.45 1 d PDU . -1
C71_1 C 0.8421(4) 0.3447(9) 0.2128(7) 0.069(4) Uani 0.45 1 d PDU . -1
C73_1 C 0.7744(4) 0.2878(6) 0.2802(4) 0.0398(10) Uani 0.45 1 d PDU . -1
C74_1 C 0.7193(4) 0.2591(8) 0.2751(5) 0.046(2) Uani 0.45 1 d PDU . -1
C75_1 C 0.6878(4) 0.2386(7) 0.2120(5) 0.071(3) Uani 0.45 1 d PDU . -1
C76_1 C 0.6349(4) 0.2514(5) 0.2123(4) 0.055(2) Uani 0.45 1 d PDU . -1
C77_1 C 0.6006(3) 0.2778(5) 0.1515(3) 0.0490(15) Uani 0.45 1 d PDU . -1
C78_1 C 0.6247(4) 0.2796(6) 0.0922(5) 0.0465(19) Uani 0.45 1 d PDU . -1
C79_1 C 0.6859(4) 0.2624(5) 0.0947(4) 0.0557(19) Uani 0.45 1 d PDU . -1
C80_1 C 0.7003(4) 0.3212(7) 0.0377(6) 0.076(3) Uani 0.45 1 d PDU . -1
C81_1 C 0.7163(4) 0.2473(6) 0.1496(5) 0.069(2) Uani 0.45 1 d PDU . -1
C82_1 C 0.7724(4) 0.2765(5) 0.1502(4) 0.071(3) Uani 0.45 1 d PDU . -1
C8_1 C 0.7932(2) 0.7181(3) 0.2120(2) 0.0823(16) Uani 0.89 1 d PDU . .
C65_1 C 0.7121(3) 0.5000 -0.0200(3) 0.0727(19) Uani 0.89 2 d SPDU . .
C1_2 C 0.5698(5) 0.5152(10) 0.0515(7) 0.059(9) Uiso 0.05 1 d PGU . -2
C2_2 C 0.6052(5) 0.4614(10) 0.0141(6) 0.061(9) Uiso 0.05 1 d PGU . -2
C3_2 C 0.6448(6) 0.5187(10) -0.0119(5) 0.027(8) Uiso 0.05 1 d PGU . -2
C4_2 C 0.6499(6) 0.6121(9) 0.0046(5) 0.029(9) Uiso 0.05 1 d PGU . -2
C5_2 C 0.6173(5) 0.6612(9) 0.0499(6) 0.043(10) Uiso 0.05 1 d PGU . -2
C6_2 C 0.5756(4) 0.6066(9) 0.0734(7) 0.039(9) Uiso 0.05 1 d PGU . -2
C7_2 C 0.5566(3) 0.6119(9) 0.1420(8) 0.032(7) Uiso 0.05 1 d PGU . -2
C8_2 C 0.5414(3) 0.5253(9) 0.1712(8) 0.032(7) Uiso 0.05 1 d PGU . -2
C9_2 C 0.5521(4) 0.4621(9) 0.1164(8) 0.055(9) Uiso 0.05 1 d PGU . -2
C10_2 C 0.5592(5) 0.3691(9) 0.1307(8) 0.038(9) Uiso 0.05 1 d PGU . -2
C11_2 C 0.5928(6) 0.3249(9) 0.0849(8) 0.055(8) Uiso 0.05 1 d PGU . -2
C12_2 C 0.6143(6) 0.3748(9) 0.0333(7) 0.066(11) Uiso 0.05 1 d PGU . -2
C13_2 C 0.6684(6) 0.3444(9) 0.0256(6) 0.070(11) Uiso 0.05 1 d PGU . -2
C14_2 C 0.7119(6) 0.3951(9) 0.0146(6) 0.079(10) Uiso 0.05 1 d PGU . -2
C15_2 C 0.7000(6) 0.4853(10) -0.0085(5) 0.076(10) Uiso 0.05 1 d PGU . -2
C16_2 C 0.7398(6) 0.5570(10) 0.0030(5) 0.073(10) Uiso 0.05 1 d PGU . -2
C17_2 C 0.7106(6) 0.6437(9) 0.0058(5) 0.030(8) Uiso 0.05 1 d PGU . -2
C18_2 C 0.7299(5) 0.7043(8) 0.0580(5) 0.030 Uiso 0.05 1 d PGU . -2
C19_2 C 0.6931(5) 0.7507(7) 0.0993(6) 0.055(10) Uiso 0.05 1 d PGU . -2
C20_2 C 0.6387(5) 0.7233(7) 0.0945(6) 0.059(11) Uiso 0.05 1 d PGU . -2
C21_2 C 0.6154(4) 0.7331(7) 0.1602(7) 0.043(9) Uiso 0.05 1 d PGU . -2
C22_2 C 0.5823(4) 0.6773(8) 0.1886(7) 0.061(11) Uiso 0.05 1 d PGU . -2
C23_2 C 0.5887(4) 0.6461(8) 0.2544(7) 0.058(10) Uiso 0.05 1 d PGU . -2
C24_2 C 0.5699(4) 0.5658(9) 0.2865(7) 0.055(9) Uiso 0.05 1 d PGU . -2
C25_2 C 0.5490(4) 0.5053(9) 0.2368(8) 0.079(10) Uiso 0.05 1 d PGU . -2
C26_2 C 0.5536(5) 0.4122(9) 0.2515(8) 0.068(12) Uiso 0.05 1 d PGU . -2
C27_2 C 0.5612(5) 0.3443(9) 0.1978(9) 0.055(11) Uiso 0.05 1 d PGU . -2
C28_2 C 0.5972(6) 0.2767(8) 0.2185(9) 0.058(9) Uiso 0.05 1 d PGU . -2
C29_2 C 0.6336(6) 0.2392(7) 0.1820(9) 0.069(11) Uiso 0.05 1 d PGU . -2
C30_2 C 0.6300(6) 0.2597(7) 0.1127(8) 0.042(9) Uiso 0.05 1 d PGU . -2
C31_2 C 0.6753(6) 0.2693(8) 0.0737(8) 0.057(10) Uiso 0.05 1 d PGU . -2
C32_2 C 0.7256(6) 0.2514(7) 0.1038(8) 0.060(9) Uiso 0.05 1 d PGU . -2
C33_2 C 0.7715(6) 0.3030(8) 0.0890(7) 0.065(11) Uiso 0.05 1 d PGU . -2
C34_2 C 0.7637(6) 0.3846(9) 0.0428(6) 0.089(11) Uiso 0.05 1 d PGU . -2
C35_2 C 0.8037(5) 0.4531(9) 0.0576(6) 0.091(10) Uiso 0.05 1 d PGU . -2
C36_2 C 0.7881(5) 0.5415(9) 0.0353(5) 0.087(11) Uiso 0.05 1 d PGU . -2
C37_2 C 0.8126(5) 0.6152(9) 0.0719(6) 0.063(10) Uiso 0.05 1 d PGU . -2
C38_2 C 0.7805(5) 0.6948(8) 0.0862(6) 0.039(9) Uiso 0.05 1 d PGU . -2
C39_2 C 0.7923(4) 0.7288(7) 0.1521(6) 0.049(9) Uiso 0.05 1 d PGU . -2
C40_2 C 0.7598(4) 0.7569(6) 0.1981(6) 0.006(3) Uiso 0.05 1 d PGU . -2
C41_2 C 0.7075(4) 0.7756(6) 0.1683(6) 0.037(9) Uiso 0.05 1 d PGU . -2
C42_2 C 0.6604(4) 0.7676(6) 0.2045(7) 0.029(7) Uiso 0.05 1 d PGU . -2
C43_2 C 0.6676(5) 0.7477(7) 0.2730(6) 0.042(8) Uiso 0.05 1 d PGU . -2
C44_2 C 0.6285(5) 0.6925(8) 0.3048(6) 0.051(10) Uiso 0.05 1 d PGU . -2
C45_2 C 0.6536(5) 0.6473(9) 0.3549(6) 0.056(9) Uiso 0.05 1 d PGU . -2
C46_2 C 0.6438(6) 0.5630(10) 0.3793(5) 0.085(11) Uiso 0.05 1 d PGU . -2
C47_2 C 0.5951(5) 0.5323(10) 0.3428(7) 0.066(11) Uiso 0.05 1 d PGU . -2
C48_2 C 0.6044(6) 0.4431(10) 0.3554(7) 0.081(12) Uiso 0.05 1 d PGU . -2
C49_2 C 0.5813(6) 0.3837(10) 0.3079(8) 0.071(9) Uiso 0.05 1 d PGU . -2
C50_2 C 0.6086(6) 0.3001(8) 0.2917(8) 0.073(12) Uiso 0.05 1 d PGU . -2
C51_2 C 0.6577(7) 0.2875(8) 0.3224(8) 0.082(11) Uiso 0.05 1 d PGU . -2
C52_2 C 0.6967(7) 0.2489(7) 0.2852(8) 0.046(9) Uiso 0.05 1 d PGU . -2
C53_2 C 0.6865(6) 0.2215(6) 0.2150(8) 0.058(10) Uiso 0.05 1 d PGU . -2
C54_2 C 0.7277(6) 0.2271(6) 0.1731(8) 0.074(11) Uiso 0.05 1 d PGU . -2
C55_2 C 0.7799(6) 0.2601(7) 0.2014(8) 0.071(12) Uiso 0.05 1 d PGU . -2
C56_2 C 0.8027(5) 0.3048(8) 0.1390(8) 0.039(7) Uiso 0.05 1 d PGU . -2
C57_2 C 0.8380(5) 0.3726(8) 0.1575(8) 0.077(11) Uiso 0.05 1 d PGU . -2
C58_2 C 0.8416(5) 0.4442(9) 0.1079(7) 0.081(9) Uiso 0.05 1 d PGU . -2
C59_2 C 0.8556(4) 0.5185(9) 0.1478(7) 0.028(7) Uiso 0.05 1 d PGU . -2
C60_2 C 0.8467(4) 0.6063(9) 0.1275(7) 0.063(11) Uiso 0.05 1 d PGU . -2
C61_2 C 0.8367(4) 0.6702(8) 0.1806(7) 0.062(10) Uiso 0.05 1 d PGU . -2
C62_2 C 0.8409(4) 0.6440(8) 0.2476(7) 0.049(10) Uiso 0.05 1 d PGU . -2
C63_2 C 0.8044(4) 0.6687(8) 0.2946(6) 0.049(10) Uiso 0.05 1 d PGU . -2
C64_2 C 0.7629(4) 0.7318(7) 0.2704(6) 0.048(10) Uiso 0.05 1 d PGU . -2
C65_2 C 0.7173(5) 0.7314(7) 0.3041(6) 0.001(3) Uiso 0.05 1 d PGU . -2
C66_2 C 0.7145(5) 0.6624(8) 0.3580(5) 0.029(8) Uiso 0.05 1 d PGU . -2
C67_2 C 0.7507(5) 0.5946(9) 0.3720(4) 0.063(10) Uiso 0.05 1 d PGU . -2
C68_2 C 0.7341(6) 0.5106(9) 0.4000(4) 0.048(9) Uiso 0.05 1 d PGU . -2
C69_2 C 0.6836(6) 0.5032(10) 0.3997(5) 0.077(11) Uiso 0.11 2 d SPGU . -2
C70_2 C 0.6524(6) 0.4241(10) 0.3856(6) 0.066(11) Uiso 0.05 1 d PGU . -2
C71_2 C 0.6839(7) 0.3540(9) 0.3731(6) 0.052(9) Uiso 0.05 1 d PGU . -2
C72_2 C 0.7418(6) 0.3478(8) 0.3549(6) 0.054(9) Uiso 0.05 1 d PGU . -2
C73_2 C 0.7504(6) 0.2748(7) 0.3086(8) 0.071(10) Uiso 0.05 1 d PGU . -2
C74_2 C 0.7896(6) 0.2953(7) 0.2649(8) 0.047(10) Uiso 0.05 1 d PGU . -2
C75_2 C 0.8285(5) 0.3668(8) 0.2729(7) 0.075(11) Uiso 0.05 1 d PGU . -2
C76_2 C 0.8524(4) 0.3984(8) 0.2236(8) 0.068(10) Uiso 0.05 1 d PGU . -2
C77_2 C 0.8680(4) 0.4904(9) 0.2120(8) 0.036(8) Uiso 0.05 1 d PGU . -2
C78_2 C 0.8589(4) 0.5486(9) 0.2618(7) 0.048(9) Uiso 0.05 1 d PGU . -2
C79_2 C 0.8301(5) 0.5157(9) 0.3234(6) 0.061(9) Uiso 0.05 1 d PGU . -2
C80_2 C 0.7993(5) 0.5941(8) 0.3418(5) 0.059(8) Uiso 0.05 1 d PGU . -2
C81_2 C 0.8109(5) 0.4361(8) 0.3318(6) 0.068(8) Uiso 0.05 1 d PGU . -2
C82_2 C 0.7641(6) 0.4242(9) 0.3690(5) 0.069(10) Uiso 0.05 1 d PGU . -2
Ni1 Ni 0.519700(11) 0.5000 0.417789(15) 0.01411(8) Uani 1 2 d S . .
N1 N 0.52079(5) 0.36953(10) 0.41646(7) 0.0166(2) Uani 1 1 d U . .
N2 N 0.46516(8) 0.5000 0.34253(10) 0.0168(3) Uani 1 2 d SU . .
N3 N 0.57640(8) 0.5000 0.49044(10) 0.0161(3) Uani 1 2 d SU . .
C83 C 0.55289(6) 0.31360(11) 0.45634(9) 0.0177(3) Uani 1 1 d U . .
C84 C 0.54312(7) 0.22173(11) 0.43886(10) 0.0211(3) Uani 1 1 d U . .
C85 C 0.50439(7) 0.22144(12) 0.38729(10) 0.0214(3) Uani 1 1 d U . .
C86 C 0.49075(6) 0.31353(11) 0.37437(9) 0.0183(3) Uani 1 1 d U . .
C87 C 0.45312(7) 0.34025(11) 0.32463(9) 0.0192(3) Uani 1 1 d U . .
H87 H 0.4337 0.2958 0.2995 0.023 Uiso 1 1 calc R . .
C88 C 0.44216(6) 0.42778(11) 0.30938(8) 0.0180(3) Uani 1 1 d U . .
C89 C 0.40528(7) 0.45496(12) 0.25377(9) 0.0207(3) Uani 1 1 d U . .
C90 C 0.64389(6) 0.45467(12) 0.56985(8) 0.0184(3) Uani 1 1 d U . .
C91 C 0.60191(6) 0.42789(11) 0.52077(8) 0.0168(3) Uani 1 1 d U . .
C92 C 0.59044(6) 0.34054(11) 0.50578(9) 0.0180(3) Uani 1 1 d U . .
H92 H 0.6097 0.2961 0.5312 0.022 Uiso 1 1 calc R . .
C93 C 0.57253(8) 0.14452(13) 0.47197(11) 0.0273(4) Uani 1 1 d U . .
H93A H 0.5519 0.0896 0.4624 0.033 Uiso 1 1 calc R . .
H93B H 0.5755 0.1535 0.5216 0.033 Uiso 1 1 calc R . .
C94 C 0.62818(9) 0.13275(15) 0.44737(14) 0.0356(5) Uani 1 1 d U . .
H94A H 0.6463 0.0842 0.4725 0.053 Uiso 1 1 calc R . .
H94B H 0.6483 0.1878 0.4550 0.053 Uiso 1 1 calc R . .
H94C H 0.6254 0.1188 0.3989 0.053 Uiso 1 1 calc R . .
C95 C 0.48071(8) 0.14440(13) 0.34773(11) 0.0278(4) Uani 1 1 d U . .
H95A H 0.4419 0.1526 0.3414 0.033 Uiso 1 1 calc R . .
H95B H 0.4876 0.0893 0.3741 0.033 Uiso 1 1 calc R . .
C96 C 0.50290(10) 0.13383(16) 0.27819(13) 0.0361(5) Uani 1 1 d U . .
H96A H 0.4867 0.0820 0.2551 0.054 Uiso 1 1 calc R . .
H96B H 0.5413 0.1256 0.2841 0.054 Uiso 1 1 calc R . .
H96C H 0.4949 0.1871 0.2510 0.054 Uiso 1 1 calc R . .
C97 C 0.37621(8) 0.39234(14) 0.20540(10) 0.0262(4) Uani 1 1 d U . .
H97A H 0.3468 0.4246 0.1805 0.031 Uiso 1 1 calc R . .
H97B H 0.3606 0.3441 0.2315 0.031 Uiso 1 1 calc R . .
C98 C 0.41160(9) 0.35147(16) 0.15425(11) 0.0317(4) Uani 1 1 d U . .
H98A H 0.3904 0.3127 0.1232 0.047 Uiso 1 1 calc R . .
H98B H 0.4397 0.3167 0.1784 0.047 Uiso 1 1 calc R . .
H98C H 0.4274 0.3988 0.1284 0.047 Uiso 1 1 calc R . .
C99 C 0.68166(7) 0.39278(13) 0.60765(9) 0.0229(3) Uani 1 1 d U . .
H99A H 0.6621 0.3400 0.6220 0.027 Uiso 1 1 calc R . .
H99B H 0.6972 0.4228 0.6490 0.027 Uiso 1 1 calc R . .
C100 C 0.72622(8) 0.36304(17) 0.56463(11) 0.0329(4) Uani 1 1 d U . .
H10A H 0.7509 0.3250 0.5918 0.049 Uiso 1 1 calc R . .
H10B H 0.7451 0.4152 0.5493 0.049 Uiso 1 1 calc R . .
H10C H 0.7112 0.3298 0.5252 0.049 Uiso 1 1 calc R . .
C101 C 0.6568(2) 0.0000 0.15075(19) 0.0623(14) Uani 1 2 d SU . .
H101 H 0.6442 0.0000 0.1044 0.075 Uiso 1 2 calc SR . .
C102 C 0.71085(17) 0.0000 0.16832(17) 0.0477(9) Uani 1 2 d SU . .
H102 H 0.7352 0.0000 0.1340 0.057 Uiso 1 2 calc SR . .
C103 C 0.72920(14) 0.0000 0.23596(17) 0.0367(7) Uani 1 2 d SU . .
H103 H 0.7662 0.0000 0.2482 0.044 Uiso 1 2 calc SR . .
C104 C 0.69350(13) 0.0000 0.28577(15) 0.0326(6) Uani 1 2 d SU . .
H104 H 0.7060 0.0000 0.3322 0.039 Uiso 1 2 calc SR . .
C105 C 0.63963(13) 0.0000 0.26785(16) 0.0356(6) Uani 1 2 d SU . .
H105 H 0.6152 0.0000 0.3020 0.043 Uiso 1 2 calc SR . .
C106 C 0.62134(16) 0.0000 0.2003(2) 0.0522(11) Uani 1 2 d SU . .
H106 H 0.5844 0.0000 0.1880 0.063 Uiso 1 2 calc SR . .
C107 C 0.5542(3) 0.1283(6) -0.0006(5) 0.0604(18) Uiso 0.50 1 d PU . 1
H107 H 0.5917 0.1251 0.0011 0.072 Uiso 0.50 1 calc PR . 1
C108 C 0.5293(3) 0.1290(5) 0.0565(4) 0.0507(14) Uiso 0.50 1 d PU A 1
H108 H 0.5509 0.1271 0.0978 0.061 Uiso 0.50 1 calc PR A 1
C109 C 0.4746(4) 0.1321(7) 0.0613(6) 0.071(2) Uiso 0.50 1 d PU . 1
H109 H 0.4588 0.1366 0.1033 0.085 Uiso 0.50 1 calc PR . 1
C110 C 0.5258(3) 0.1115(7) -0.0383(3) 0.043(2) Uiso 0.25 1 d PGU B -2
H110 H 0.5427 0.1004 -0.0787 0.051 Uiso 0.25 1 d PG B -2
C111 C 0.5539(2) 0.1032(6) 0.0243(4) 0.044(2) Uiso 0.25 1 d PGU B -2
H111 H 0.5902 0.0864 0.0268 0.053 Uiso 0.25 1 d PG B -2
C112 C 0.5291(3) 0.1195(6) 0.0834(3) 0.041(2) Uiso 0.25 1 d PGU B -2
H112 H 0.5484 0.1137 0.1262 0.049 Uiso 0.25 1 d PG B -2
C113 C 0.4761(3) 0.1441(6) 0.0799(4) 0.040(2) Uiso 0.25 1 d PGU B -2
H113 H 0.4592 0.1552 0.1203 0.048 Uiso 0.25 1 d PG B -2
C114 C 0.4479(2) 0.1524(7) 0.0173(4) 0.039(2) Uiso 0.25 1 d PGU B -2
H114 H 0.4117 0.1692 0.0149 0.047 Uiso 0.25 1 d PG B -2
C115 C 0.4728(3) 0.1362(8) -0.0418(3) 0.22(2) Uiso 0.25 1 d PGU B -2
H115 H 0.4535 0.1419 -0.0846 0.266 Uiso 0.25 1 d PG B -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
C75_1 Sm1 C57_1 57.8(4) 6_565 6_565
C75_1 Sm1 C76_1 31.4(3) 6_565 6_565
C57_1 Sm1 C76_1 32.3(4) 6_565 6_565
C75_1 Sm1 C23_2 78.7(4) 6_565 .
C57_1 Sm1 C23_2 22.0(4) 6_565 .
C76_1 Sm1 C23_2 49.8(4) 6_565 .
C75_1 Sm1 C42_2 15.8(3) 6_565 .
C57_1 Sm1 C42_2 46.6(4) 6_565 .
C76_1 Sm1 C42_2 16.4(3) 6_565 .
C23_2 Sm1 C42_2 65.8(2) . .
C75_1 Sm1 C4_1 47.3(3) 6_565 .
C57_1 Sm1 C4_1 28.7(4) 6_565 .
C76_1 Sm1 C4_1 16.3(2) 6_565 .
C23_2 Sm1 C4_1 39.1(4) . .
C42_2 Sm1 C4_1 31.7(3) . .
C75_1 Sm1 C3_1 53.8(4) 6_565 .
C57_1 Sm1 C3_1 7.6(4) 6_565 .
C76_1 Sm1 C3_1 32.2(3) 6_565 .
C23_2 Sm1 C3_1 28.4(4) . .
C42_2 Sm1 C3_1 44.5(3) . .
C4_1 Sm1 C3_1 32.5(3) . .
C75_1 Sm1 C43_2 30.7(4) 6_565 .
C57_1 Sm1 C43_2 36.1(4) 6_565 .
C76_1 Sm1 C43_2 31.6(3) 6_565 .
C23_2 Sm1 C43_2 57.87(19) . .
C42_2 Sm1 C43_2 30.76(11) . .
C4_1 Sm1 C43_2 44.6(3) . .
C3_1 Sm1 C43_2 29.5(3) . .
C35_2 Sm2 C34_2 36.08(15) . .
C35_2 Sm2 C24_1 48.0(4) . 6_565
C34_2 Sm2 C24_1 57.2(4) . 6_565
C35_2 Sm2 C58_2 32.57(14) . .
C34_2 Sm2 C58_2 60.3(2) . .
C24_1 Sm2 C58_2 27.4(4) 6_565 .
C35_2 Sm2 C36_2 13.24(14) . 6_565
C34_2 Sm2 C36_2 30.6(6) . 6_565
C24_1 Sm2 C36_2 59.4(4) 6_565 6_565
C58_2 Sm2 C36_2 45.8(2) . 6_565
C35_2 Sm2 C37_2 25.8(5) . 6_565
C34_2 Sm2 C37_2 31.32(15) . 6_565
C24_1 Sm2 C37_2 27.9(4) 6_565 6_565
C58_2 Sm2 C37_2 31.2(4) . 6_565
C36_2 Sm2 C37_2 33.8(2) 6_565 6_565
C16_2 Sm3 C14_2 26.2(5) 6_565 .
C16_2 Sm3 C34_2 32.7(5) 6_565 .
C14_2 Sm3 C34_2 34.81(14) . .
C16_2 Sm3 C36_2 34.22(17) 6_565 6_565
C14_2 Sm3 C36_2 55.3(4) . 6_565
C34_2 Sm3 C36_2 32.0(6) . 6_565
C16_2 Sm3 C15_2 30.0(4) 6_565 .
C14_2 Sm3 C15_2 36.30(14) . .
C34_2 Sm3 C15_2 61.3(2) . .
C36_2 Sm3 C15_2 60.8(2) 6_565 .
C16_2 Sm3 C15_2 37.09(18) 6_565 6_565
C14_2 Sm3 C15_2 47.0(7) . 6_565
C34_2 Sm3 C15_2 69.6(6) . 6_565
C36_2 Sm3 C15_2 63.5(3) 6_565 6_565
C15_2 Sm3 C15_2 10.8(7) . 6_565
C35_2 Sm4 C36_2 14.76(16) . 6_565
C35_2 Sm4 C34_2 37.92(16) . .
C36_2 Sm4 C34_2 32.8(7) 6_565 .
C35_2 Sm4 C35_2 35.7(7) . 6_565
C36_2 Sm4 C35_2 36.17(16) 6_565 6_565
C34_2 Sm4 C35_2 68.9(7) . 6_565
C35_2 Sm4 C36_2 36.00(16) . .
C36_2 Sm4 C36_2 30.5(6) 6_565 .
C34_2 Sm4 C36_2 62.2(2) . .
C35_2 Sm4 C36_2 13.67(13) 6_565 .
C35_2 Sm4 C45_1 17.9(6) . 6_565
C36_2 Sm4 C45_1 11.8(6) 6_565 6_565
C34_2 Sm4 C45_1 44.6(6) . 6_565
C35_2 Sm4 C45_1 24.5(6) 6_565 6_565
C36_2 Sm4 C45_1 19.4(6) . 6_565
C35_2 Sm4 C44_1 25.2(4) . 6_565
C36_2 Sm4 C44_1 17.6(4) 6_565 6_565
C34_2 Sm4 C44_1 15.2(4) . 6_565
C35_2 Sm4 C44_1 53.8(4) 6_565 6_565
C36_2 Sm4 C44_1 47.2(4) . 6_565
C45_1 Sm4 C44_1 29.4(5) 6_565 6_565
C35_2 Sm4 C16_2 46.06(19) . 6_565
C36_2 Sm4 C16_2 32.02(16) 6_565 6_565
C34_2 Sm4 C16_2 30.5(6) . 6_565
C35_2 Sm4 C16_2 59.2(2) 6_565 6_565
C36_2 Sm4 C16_2 47.1(4) . 6_565
C45_1 Sm4 C16_2 38.6(5) 6_565 6_565
C44_1 Sm4 C16_2 26.2(4) 6_565 6_565
C35_2 Sm5 C35_2 35.8(7) . 6_565
C35_2 Sm5 C36_2 35.61(15) . .
C35_2 Sm5 C36_2 13.67(16) 6_565 .
C35_2 Sm5 C36_2 13.67(17) . 6_565
C35_2 Sm5 C36_2 35.61(16) 6_565 6_565
C36_2 Sm5 C36_2 29.9(6) . 6_565
C35_2 Sm5 C58_2 49.3(5) . 6_565
C35_2 Sm5 C58_2 31.40(14) 6_565 6_565
C36_2 Sm5 C58_2 45.06(18) . 6_565
C36_2 Sm5 C58_2 57.5(3) 6_565 6_565
C35_2 Sm5 C58_2 31.40(13) . .
C35_2 Sm5 C58_2 49.3(5) 6_565 .
C36_2 Sm5 C58_2 57.5(2) . .
C36_2 Sm5 C58_2 45.1(2) 6_565 .
C58_2 Sm5 C58_2 38.3(6) 6_565 .
C35_2 Sm5 C46_1 31.9(4) . 6_565
C35_2 Sm5 C46_1 19.3(4) 6_565 6_565
C36_2 Sm5 C46_1 31.4(4) . 6_565
C36_2 Sm5 C46_1 39.3(4) 6_565 6_565
C58_2 Sm5 C46_1 18.3(4) 6_565 6_565
C58_2 Sm5 C46_1 32.0(4) . 6_565
C56_1 Sm6 C15_1 34.6(3) . 6_565
C56_1 Sm6 C14_1 42.3(3) . 6_565
C15_1 Sm6 C14_1 33.3(2) 6_565 6_565
C56_1 Sm6 C23_2 41.1(4) . 6_565
C15_1 Sm6 C23_2 15.2(3) 6_565 6_565
C14_1 Sm6 C23_2 48.4(4) 6_565 6_565
C56_1 Sm6 C57_1 30.7(3) . .
C15_1 Sm6 C57_1 29.4(4) 6_565 .
C14_1 Sm6 C57_1 58.4(4) 6_565 .
C23_2 Sm6 C57_1 21.7(4) 6_565 .
C56_1 Sm6 C33_1 28.3(3) . .
C15_1 Sm6 C33_1 36.9(3) 6_565 .
C14_1 Sm6 C33_1 18.1(2) 6_565 .
C23_2 Sm6 C33_1 51.1(4) 6_565 .
C57_1 Sm6 C33_1 52.9(4) . .
C56_1 Sm6 C44_2 10.6(4) . 6_565
C15_1 Sm6 C44_2 31.7(4) 6_565 6_565
C14_1 Sm6 C44_2 48.2(3) 6_565 6_565
C23_2 Sm6 C44_2 34.1(2) 6_565 6_565
C57_1 Sm6 C44_2 20.4(4) . 6_565
C33_1 Sm6 C44_2 37.0(3) . 6_565
C56_1 Sm6 C2_1 25.4(3) . 6_565
C15_1 Sm6 C2_1 57.1(3) 6_565 6_565
C14_1 Sm6 C2_1 66.6(3) 6_565 6_565
C23_2 Sm6 C2_1 58.1(4) 6_565 6_565
C57_1 Sm6 C2_1 38.9(4) . 6_565
C33_1 Sm6 C2_1 50.3(3) . 6_565
C44_2 Sm6 C2_1 25.4(4) 6_565 6_565
C56_1 Sm6 C3_1 25.2(3) . 6_565
C15_1 Sm6 C3_1 32.8(3) 6_565 6_565
C14_1 Sm6 C3_1 58.3(3) 6_565 6_565
C23_2 Sm6 C3_1 27.9(3) 6_565 6_565
C57_1 Sm6 C3_1 7.5(4) . 6_565
C33_1 Sm6 C3_1 50.1(3) . 6_565
C44_2 Sm6 C3_1 14.6(4) 6_565 6_565
C2_1 Sm6 C3_1 31.5(3) 6_565 6_565
C2_1 C1_1 C6_1 130.5(12) . .
C2_1 C1_1 C9_1 116.2(10) . .
C6_1 C1_1 C9_1 102.8(9) . .
C2_1 C1_1 Sm1 73.1(7) . .
C6_1 C1_1 Sm1 75.3(7) . .
C9_1 C1_1 Sm1 93.7(9) . .
C2_1 C1_1 Sm6 62.2(7) . 6_565
C6_1 C1_1 Sm6 89.7(8) . 6_565
C9_1 C1_1 Sm6 90.4(8) . 6_565
C12_1 C2_1 C1_1 120.2(9) . .
C12_1 C2_1 C3_1 123.1(8) . .
C1_1 C2_1 C3_1 108.9(9) . .
C12_1 C2_1 Sm6 78.4(4) . 6_565
C1_1 C2_1 Sm6 89.8(8) . 6_565
C3_1 C2_1 Sm6 74.7(6) . 6_565
C12_1 C2_1 Sm1 93.7(4) . .
C1_1 C2_1 Sm1 76.7(8) . .
C3_1 C2_1 Sm1 70.4(5) . .
C4_1 C3_1 C2_1 123.0(9) . .
C4_1 C3_1 C15_1 104.8(7) . .
C2_1 C3_1 C15_1 116.3(8) . .
C4_1 C3_1 Sm1 72.8(5) . .
C2_1 C3_1 Sm1 77.9(6) . .
C15_1 C3_1 Sm1 79.2(5) . .
C4_1 C3_1 Sm6 88.0(6) . 6_565
C2_1 C3_1 Sm6 73.8(6) . 6_565
C15_1 C3_1 Sm6 68.0(5) . 6_565
C5_1 C4_1 C3_1 124.7(9) . .
C5_1 C4_1 C17_1 118.9(8) . .
C3_1 C4_1 C17_1 109.2(8) . .
C5_1 C4_1 Sm1 78.7(4) . .
C3_1 C4_1 Sm1 74.7(6) . .
C17_1 C4_1 Sm1 91.0(6) . .
C5_1 C4_1 Sm6 90.9(5) . 6_565
C3_1 C4_1 Sm6 63.1(5) . 6_565
C17_1 C4_1 Sm6 89.2(6) . 6_565
C20_1 C5_1 C4_1 120.8(9) . .
C20_1 C5_1 C6_1 115.6(9) . .
C4_1 C5_1 C6_1 113.9(8) . .
C20_1 C5_1 Sm1 91.6(5) . .
C4_1 C5_1 Sm1 69.8(4) . .
C6_1 C5_1 Sm1 77.4(4) . .
C5_1 C6_1 C1_1 118.1(10) . .
C5_1 C6_1 C7_1 123.7(9) . .
C1_1 C6_1 C7_1 107.5(9) . .
C5_1 C6_1 Sm1 72.0(4) . .
C1_1 C6_1 Sm1 74.2(8) . .
C7_1 C6_1 Sm1 91.8(4) . .
C6_1 C7_1 C22_1 119.5(8) . .
C6_1 C7_1 C8_1 114.9(7) . .
C22_1 C7_1 C8_1 115.5(6) . .
C8_1 C9_1 C1_1 117.6(9) . .
C8_1 C9_1 C10_1 109.1(6) . .
C1_1 C9_1 C10_1 122.0(8) . .
C27_1 C10_1 C11_1 114.2(9) . .
C27_1 C10_1 C9_1 122.8(8) . .
C11_1 C10_1 C9_1 116.6(7) . .
C12_1 C11_1 C30_1 111.6(8) . .
C12_1 C11_1 C10_1 115.5(7) . .
C30_1 C11_1 C10_1 121.3(8) . .
C2_1 C12_1 C11_1 129.3(9) . .
C2_1 C12_1 C13_1 116.9(8) . .
C11_1 C12_1 C13_1 105.9(7) . .
C2_1 C12_1 Sm6 72.7(4) . 6_565
C11_1 C12_1 Sm6 96.5(5) . 6_565
C13_1 C12_1 Sm6 73.3(4) . 6_565
C14_1 C13_1 C31_1 118.5(8) . .
C14_1 C13_1 C12_1 124.4(8) . .
C31_1 C13_1 C12_1 107.0(7) . .
C14_1 C13_1 Sm6 68.1(5) . 6_565
C31_1 C13_1 Sm6 99.0(5) . 6_565
C12_1 C13_1 Sm6 75.2(4) . 6_565
C13_1 C14_1 C34_1 126.4(9) . .
C13_1 C14_1 C15_1 116.9(8) . .
C34_1 C14_1 C15_1 112.9(7) . .
C13_1 C14_1 Sm6 82.4(5) . 6_565
C34_1 C14_1 Sm6 94.4(6) . 6_565
C15_1 C14_1 Sm6 73.1(4) . 6_565
C14_1 C15_1 C3_1 120.6(7) . .
C14_1 C15_1 C16_1 120.6(7) . .
C3_1 C15_1 C16_1 112.3(6) . .
C14_1 C15_1 Sm6 73.6(4) . 6_565
C3_1 C15_1 Sm6 79.2(5) . 6_565
C16_1 C15_1 Sm6 92.7(4) . 6_565
C14_1 C15_1 Sm1 89.7(4) . .
C3_1 C15_1 Sm1 68.9(5) . .
C16_1 C15_1 Sm1 85.5(3) . .
C36_1 C16_1 C17_1 127.0(7) . .
C36_1 C16_1 C15_1 123.0(6) . .
C17_1 C16_1 C15_1 103.5(7) . .
C36_1 C16_1 Sm6 94.6(4) . 6_565
C17_1 C16_1 Sm6 89.6(6) . 6_565
C15_1 C16_1 Sm6 57.6(3) . 6_565
C36_1 C16_1 Sm1 101.0(4) . .
C17_1 C16_1 Sm1 75.1(6) . .
C15_1 C16_1 Sm1 65.0(3) . .
C16_1 C17_1 C18_1 112.5(8) . .
C16_1 C17_1 C4_1 108.5(9) . .
C18_1 C17_1 C4_1 118.1(9) . .
C16_1 C17_1 Sm1 76.2(6) . .
C18_1 C17_1 Sm1 88.2(6) . .
C4_1 C17_1 Sm1 59.2(5) . .
C38_1 C18_1 C19_1 116.4(8) . .
C38_1 C18_1 C17_1 119.8(8) . .
C19_1 C18_1 C17_1 118.7(8) . .
C41_1 C19_1 C20_1 108.9(8) . .
C41_1 C19_1 C18_1 121.4(9) . .
C20_1 C19_1 C18_1 117.9(9) . .
C5_1 C20_1 C19_1 124.7(10) . .
C5_1 C20_1 C21_1 119.9(9) . .
C19_1 C20_1 C21_1 108.5(8) . .
C22_1 C21_1 C42_1 118.2(9) . .
C22_1 C21_1 C20_1 126.3(8) . .
C42_1 C21_1 C20_1 104.0(8) . .
C21_1 C22_1 C23_1 123.3(8) . .
C21_1 C22_1 C7_1 113.7(8) . .
C23_1 C22_1 C7_1 117.9(8) . .
C21_1 C22_1 Sm2 99.9(5) . 6_565
C23_1 C22_1 Sm2 59.2(6) . 6_565
C7_1 C22_1 Sm2 90.2(4) . 6_565
C21_1 C22_1 Sm4 92.9(5) . 6_565
C23_1 C22_1 Sm4 58.7(6) . 6_565
C7_1 C22_1 Sm4 98.2(4) . 6_565
C24_1 C23_1 C22_1 123.0(8) . .
C24_1 C23_1 C44_1 112.0(8) . .
C22_1 C23_1 C44_1 117.7(9) . .
C24_1 C23_1 Sm2 70.2(6) . 6_565
C22_1 C23_1 Sm2 90.8(6) . 6_565
C44_1 C23_1 Sm2 81.5(6) . 6_565
C24_1 C23_1 Sm4 77.8(7) . 6_565
C22_1 C23_1 Sm4 92.8(7) . 6_565
C44_1 C23_1 Sm4 71.4(6) . 6_565
C24_1 C23_1 Sm5 71.5(6) . .
C22_1 C23_1 Sm5 98.3(7) . .
C44_1 C23_1 Sm5 72.4(6) . .
C24_1 C23_1 Sm3 90.5(7) . 6_565
C22_1 C23_1 Sm3 88.5(6) . 6_565
C44_1 C23_1 Sm3 63.0(5) . 6_565
C47_1 C24_1 C25_1 117.3(10) . .
C47_1 C24_1 C23_1 119.6(9) . .
C25_1 C24_1 C23_1 116.8(9) . .
C47_1 C24_1 Sm2 82.3(5) . 6_565
C25_1 C24_1 Sm2 87.1(5) . 6_565
C23_1 C24_1 Sm2 75.6(7) . 6_565
C47_1 C24_1 Sm4 79.2(5) . 6_565
C25_1 C24_1 Sm4 96.0(5) . 6_565
C23_1 C24_1 Sm4 70.5(7) . 6_565
C47_1 C24_1 Sm5 72.1(5) . .
C25_1 C24_1 Sm5 94.6(5) . .
C23_1 C24_1 Sm5 78.9(7) . .
C8_1 C25_1 C26_1 115.0(9) . .
C8_1 C25_1 C24_1 122.6(9) . .
C26_1 C25_1 C24_1 118.2(10) . .
C8_1 C25_1 Sm2 93.3(5) . 6_565
C26_1 C25_1 Sm2 96.4(6) . 6_565
C24_1 C25_1 Sm2 61.4(4) . 6_565
C49_1 C26_1 C25_1 119.4(9) . .
C49_1 C26_1 C27_1 108.6(9) . .
C25_1 C26_1 C27_1 121.8(9) . .
C10_1 C27_1 C28_1 121.1(8) . .
C10_1 C27_1 C26_1 117.7(8) . .
C28_1 C27_1 C26_1 111.3(9) . .
C29_1 C28_1 C27_1 124.9(9) . .
C29_1 C28_1 C50_1 122.5(9) . .
C27_1 C28_1 C50_1 102.1(7) . .
C28_1 C29_1 C30_1 117.0(8) . .
C28_1 C29_1 C53_1 119.6(8) . .
C30_1 C29_1 C53_1 115.7(7) . .
C29_1 C30_1 C31_1 122.3(8) . .
C29_1 C30_1 C11_1 120.7(7) . .
C31_1 C30_1 C11_1 106.5(8) . .
C32_1 C31_1 C30_1 121.0(8) . .
C32_1 C31_1 C13_1 120.1(7) . .
C30_1 C31_1 C13_1 108.8(9) . .
C31_1 C32_1 C54_1 117.9(9) . .
C31_1 C32_1 C33_1 121.0(7) . .
C54_1 C32_1 C33_1 110.0(8) . .
C31_1 C32_1 Sm6 96.0(5) . .
C54_1 C32_1 Sm6 77.9(5) . .
C33_1 C32_1 Sm6 62.1(4) . .
C56_1 C33_1 C32_1 108.5(9) . .
C56_1 C33_1 C34_1 119.3(8) . .
C32_1 C33_1 C34_1 121.0(7) . .
C56_1 C33_1 Sm6 71.0(5) . .
C32_1 C33_1 Sm6 89.1(5) . .
C34_1 C33_1 Sm6 76.8(4) . .
C14_1 C34_1 C35_1 126.9(7) . .
C14_1 C34_1 C33_1 112.6(8) . .
C35_1 C34_1 C33_1 115.3(7) . .
C14_1 C34_1 Sm6 94.6(5) . .
C35_1 C34_1 Sm6 81.0(4) . .
C33_1 C34_1 Sm6 70.6(4) . .
C14_1 C34_1 Sm6 57.4(5) . 6_565
C35_1 C34_1 Sm6 93.2(4) . 6_565
C33_1 C34_1 Sm6 99.2(4) . 6_565
C58_1 C35_1 C34_1 122.0(8) . .
C58_1 C35_1 C36_1 116.7(8) . .
C34_1 C35_1 C36_1 116.9(7) . .
C58_1 C35_1 Sm6 79.6(5) . .
C34_1 C35_1 Sm6 69.2(4) . .
C36_1 C35_1 Sm6 102.4(4) . .
C16_1 C36_1 C37_1 117.4(10) . .
C16_1 C36_1 C35_1 119.3(7) . .
C37_1 C36_1 C35_1 117.9(11) . .
C60_1 C37_1 C36_1 123.7(9) . .
C60_1 C37_1 C38_1 104.8(7) . .
C36_1 C37_1 C38_1 119.5(10) . .
C18_1 C38_1 C39_1 117.5(9) . .
C18_1 C38_1 C37_1 121.1(8) . .
C39_1 C38_1 C37_1 112.5(9) . .
C40_1 C39_1 C38_1 129.5(12) . .
C40_1 C39_1 C61_1 115.8(10) . .
C38_1 C39_1 C61_1 103.2(7) . .
C39_1 C40_1 C41_1 112.4(10) . .
C39_1 C40_1 C64_1 124.0(9) . .
C41_1 C40_1 C64_1 116.7(7) . .
C40_1 C41_1 C19_1 121.0(9) . .
C40_1 C41_1 C42_1 121.7(9) . .
C19_1 C41_1 C42_1 107.8(8) . .
C43_1 C42_1 C41_1 118.2(8) . .
C43_1 C42_1 C21_1 122.2(10) . .
C41_1 C42_1 C21_1 110.7(8) . .
C43_1 C42_1 Sm3 61.8(4) . 6_565
C41_1 C42_1 Sm3 90.3(5) . 6_565
C21_1 C42_1 Sm3 90.2(5) . 6_565
C42_1 C43_1 C65_1 121.6(9) . .
C42_1 C43_1 C44_1 121.6(8) . .
C65_1 C43_1 C44_1 107.3(8) . .
C42_1 C43_1 Sm3 90.7(4) . 6_565
C65_1 C43_1 Sm3 73.1(3) . 6_565
C44_1 C43_1 Sm3 74.0(4) . 6_565
C42_1 C43_1 Sm3 95.4(4) . .
C65_1 C43_1 Sm3 67.0(3) . .
C44_1 C43_1 Sm3 75.1(4) . .
C42_1 C43_1 Sm4 93.8(4) . 6_565
C65_1 C43_1 Sm4 82.0(4) . 6_565
C44_1 C43_1 Sm4 61.8(4) . 6_565
C45_1 C44_1 C43_1 110.6(10) . .
C45_1 C44_1 C23_1 121.6(10) . .
C43_1 C44_1 C23_1 116.8(8) . .
C45_1 C44_1 Sm4 74.8(5) . 6_565
C43_1 C44_1 Sm4 88.0(4) . 6_565
C23_1 C44_1 Sm4 75.0(6) . 6_565
C45_1 C44_1 Sm3 76.7(5) . 6_565
C43_1 C44_1 Sm3 73.2(4) . 6_565
C23_1 C44_1 Sm3 86.1(6) . 6_565
C45_1 C44_1 Sm2 78.6(5) . 6_565
C43_1 C44_1 Sm2 95.1(4) . 6_565
C23_1 C44_1 Sm2 65.6(6) . 6_565
C45_1 C44_1 Sm3 70.8(5) . .
C43_1 C44_1 Sm3 74.2(4) . .
C23_1 C44_1 Sm3 91.2(6) . .
C45_1 C44_1 Sm5 68.1(4) . .
C43_1 C44_1 Sm5 93.0(4) . .
C23_1 C44_1 Sm5 77.3(6) . .
C45_1 C44_1 Sm4 63.6(4) . .
C43_1 C44_1 Sm4 88.0(4) . .
C23_1 C44_1 Sm4 85.7(6) . .
C44_1 C45_1 C46_1 130.3(13) . .
C44_1 C45_1 C66_1 109.9(11) . .
C46_1 C45_1 C66_1 110.3(16) . .
C44_1 C45_1 Sm4 75.9(5) . 6_565
C46_1 C45_1 Sm4 81.0(4) . 6_565
C66_1 C45_1 Sm4 83.1(4) . 6_565
C44_1 C45_1 Sm4 89.7(5) . .
C46_1 C45_1 Sm4 75.0(5) . .
C66_1 C45_1 Sm4 73.2(4) . .
C44_1 C45_1 Sm3 74.5(5) . 6_565
C46_1 C45_1 Sm3 93.1(5) . 6_565
C66_1 C45_1 Sm3 69.9(4) . 6_565
C44_1 C45_1 Sm5 84.7(5) . .
C46_1 C45_1 Sm5 72.7(4) . .
C66_1 C45_1 Sm5 82.4(4) . .
C44_1 C45_1 Sm3 81.6(5) . .
C46_1 C45_1 Sm3 90.0(5) . .
C66_1 C45_1 Sm3 64.7(4) . .
C44_1 C45_1 Sm2 74.1(5) . 6_565
C46_1 C45_1 Sm2 76.2(4) . 6_565
C66_1 C45_1 Sm2 92.1(4) . 6_565
C44_1 C45_1 Sm2 96.3(5) . .
C46_1 C45_1 Sm2 66.4(4) . .
C66_1 C45_1 Sm2 76.3(5) . .
C45_1 C46_1 C69_1 121.7(14) . .
C45_1 C46_1 C47_1 108.1(11) . .
C69_1 C46_1 C47_1 120.9(11) . .
C45_1 C46_1 Sm5 77.1(4) . .
C69_1 C46_1 Sm5 83.3(5) . .
C47_1 C46_1 Sm5 78.5(4) . .
C45_1 C46_1 Sm4 74.6(4) . .
C69_1 C46_1 Sm4 77.4(5) . .
C47_1 C46_1 Sm4 88.0(4) . .
C45_1 C46_1 Sm2 85.2(4) . .
C69_1 C46_1 Sm2 70.1(5) . .
C47_1 C46_1 Sm2 85.7(4) . .
C45_1 C46_1 Sm4 69.1(4) . 6_565
C69_1 C46_1 Sm4 91.3(5) . 6_565
C47_1 C46_1 Sm4 77.9(4) . 6_565
C45_1 C46_1 Sm2 75.5(5) . 6_565
C69_1 C46_1 Sm2 94.2(5) . 6_565
C47_1 C46_1 Sm2 68.2(4) . 6_565
C45_1 C46_1 Sm3 62.8(4) . .
C69_1 C46_1 Sm3 83.2(6) . .
C47_1 C46_1 Sm3 94.0(4) . .
C45_1 C46_1 Sm3 60.2(4) . 6_565
C69_1 C46_1 Sm3 89.5(6) . 6_565
C47_1 C46_1 Sm3 89.3(4) . 6_565
C24_1 C47_1 C48_1 124.5(11) . .
C24_1 C47_1 C46_1 126.8(9) . .
C48_1 C47_1 C46_1 97.8(10) . .
C24_1 C47_1 Sm2 67.0(4) . 6_565
C48_1 C47_1 Sm2 94.6(4) . 6_565
C46_1 C47_1 Sm2 80.2(4) . 6_565
C24_1 C47_1 Sm5 79.5(4) . .
C48_1 C47_1 Sm5 89.7(5) . .
C46_1 C47_1 Sm5 69.1(4) . .
C24_1 C47_1 Sm4 72.4(4) . 6_565
C48_1 C47_1 Sm4 98.1(5) . 6_565
C46_1 C47_1 Sm4 70.9(4) . 6_565
C24_1 C47_1 Sm2 90.6(4) . .
C48_1 C47_1 Sm2 80.6(5) . .
C46_1 C47_1 Sm2 63.8(4) . .
C24_1 C47_1 Sm4 85.3(5) . .
C48_1 C47_1 Sm4 90.0(5) . .
C46_1 C47_1 Sm4 61.9(4) . .
C49_1 C48_1 C70_1 124.1(11) . .
C49_1 C48_1 C47_1 114.7(12) . .
C70_1 C48_1 C47_1 109.6(11) . .
C49_1 C48_1 Sm2 97.4(4) . .
C70_1 C48_1 Sm2 66.5(5) . .
C47_1 C48_1 Sm2 71.2(4) . .
C49_1 C48_1 Sm5 95.3(5) . .
C70_1 C48_1 Sm5 76.9(5) . .
C47_1 C48_1 Sm5 62.0(4) . .
C48_1 C49_1 C26_1 125.7(9) . .
C48_1 C49_1 C50_1 118.5(9) . .
C26_1 C49_1 C50_1 107.4(8) . .
C51_1 C50_1 C28_1 120.2(10) . .
C51_1 C50_1 C49_1 117.9(10) . .
C28_1 C50_1 C49_1 110.5(8) . .
C50_1 C51_1 C52_1 115.9(11) . .
C50_1 C51_1 C71_1 121.6(12) . .
C52_1 C51_1 C71_1 113.3(10) . .
C73_1 C52_1 C53_1 115.8(7) . .
C73_1 C52_1 C51_1 105.6(9) . .
C53_1 C52_1 C51_1 127.7(9) . .
C54_1 C53_1 C52_1 117.7(8) . .
C54_1 C53_1 C29_1 119.5(8) . .
C52_1 C53_1 C29_1 114.0(8) . .
C53_1 C54_1 C32_1 123.6(10) . .
C53_1 C54_1 C55_1 121.0(8) . .
C32_1 C54_1 C55_1 107.3(8) . .
C53_1 C54_1 Sm6 99.3(5) . .
C32_1 C54_1 Sm6 74.8(5) . .
C55_1 C54_1 Sm6 65.5(4) . .
C74_1 C55_1 C54_1 126.5(9) . .
C74_1 C55_1 C56_1 120.0(8) . .
C54_1 C55_1 C56_1 101.8(8) . .
C74_1 C55_1 Sm6 83.5(6) . .
C54_1 C55_1 Sm6 86.0(5) . .
C56_1 C55_1 Sm6 64.9(4) . .
C74_1 C55_1 Sm1 69.6(5) . 6_565
C54_1 C55_1 Sm1 99.8(4) . 6_565
C56_1 C55_1 Sm1 69.0(3) . 6_565
C33_1 C56_1 C57_1 125.5(11) . .
C33_1 C56_1 C55_1 112.0(9) . .
C57_1 C56_1 C55_1 113.4(10) . .
C33_1 C56_1 Sm6 80.7(6) . .
C57_1 C56_1 Sm6 78.0(8) . .
C55_1 C56_1 Sm6 81.2(4) . .
C33_1 C56_1 Sm1 96.3(5) . 6_565
C57_1 C56_1 Sm1 64.9(7) . 6_565
C55_1 C56_1 Sm1 79.2(4) . 6_565
C56_1 C57_1 C76_1 124.3(12) . .
C56_1 C57_1 C58_1 118.1(12) . .
C76_1 C57_1 C58_1 113.1(10) . .
C56_1 C57_1 Sm1 85.6(8) . 6_565
C76_1 C57_1 Sm1 74.4(7) . 6_565
C58_1 C57_1 Sm1 89.3(7) . 6_565
C56_1 C57_1 Sm6 71.4(7) . .
C76_1 C57_1 Sm6 90.8(8) . .
C58_1 C57_1 Sm6 87.6(7) . .
C35_1 C58_1 C59_1 119.7(10) . .
C35_1 C58_1 C57_1 117.4(9) . .
C59_1 C58_1 C57_1 105.2(10) . .
C35_1 C58_1 Sm1 86.9(4) . 6_565
C59_1 C58_1 Sm1 79.4(8) . 6_565
C57_1 C58_1 Sm1 59.9(7) . 6_565
C35_1 C58_1 Sm6 73.8(4) . .
C59_1 C58_1 Sm6 92.8(8) . .
C57_1 C58_1 Sm6 62.2(7) . .
C60_1 C59_1 C77_1 130.6(11) . .
C60_1 C59_1 C58_1 122.5(12) . .
C77_1 C59_1 C58_1 104.4(10) . .
C60_1 C59_1 Sm1 108.0(8) . 6_565
C77_1 C59_1 Sm1 70.6(7) . 6_565
C58_1 C59_1 Sm1 71.9(7) . 6_565
C59_1 C60_1 C37_1 116.9(8) . .
C59_1 C60_1 C61_1 114.9(9) . .
C37_1 C60_1 C61_1 112.6(7) . .
C62_1 C61_1 C60_1 119.7(8) . .
C62_1 C61_1 C39_1 121.5(8) . .
C60_1 C61_1 C39_1 106.6(6) . .
C61_1 C62_1 C63_1 123.3(10) . .
C61_1 C62_1 C78_1 117.8(10) . .
C63_1 C62_1 C78_1 109.2(9) . .
C80_1 C63_1 C64_1 129.3(11) . .
C80_1 C63_1 C62_1 106.8(9) . .
C64_1 C63_1 C62_1 115.9(10) . .
C80_1 C63_1 Sm3 73.7(6) . .
C64_1 C63_1 Sm3 68.9(5) . .
C62_1 C63_1 Sm3 106.8(6) . .
C65_1 C64_1 C63_1 116.1(8) . .
C65_1 C64_1 C40_1 117.6(6) . .
C63_1 C64_1 C40_1 119.3(8) . .
C65_1 C64_1 Sm3 64.7(3) . .
C63_1 C64_1 Sm3 82.5(5) . .
C40_1 C64_1 Sm3 96.4(3) . .
C65_1 C64_1 Sm3 62.4(3) . 6_565
C63_1 C64_1 Sm3 89.1(5) . 6_565
C40_1 C64_1 Sm3 92.0(3) . 6_565
C67_1 C66_1 C65_1 128.0(10) . .
C67_1 C66_1 C45_1 120.3(12) . .
C65_1 C66_1 C45_1 100.9(9) . .
C67_1 C66_1 Sm3 80.0(4) . .
C65_1 C66_1 Sm3 77.8(4) . .
C45_1 C66_1 Sm3 79.6(4) . .
C67_1 C66_1 Sm3 87.3(4) . 6_565
C65_1 C66_1 Sm3 73.5(3) . 6_565
C45_1 C66_1 Sm3 74.9(4) . 6_565
C67_1 C66_1 Sm4 74.2(4) . .
C65_1 C66_1 Sm4 92.2(4) . .
C45_1 C66_1 Sm4 71.7(4) . .
C67_1 C66_1 Sm4 87.4(5) . 6_565
C65_1 C66_1 Sm4 83.9(4) . 6_565
C45_1 C66_1 Sm4 63.5(4) . 6_565
C67_1 C66_1 Sm5 79.9(4) . .
C65_1 C66_1 Sm5 91.8(4) . .
C45_1 C66_1 Sm5 65.0(4) . .
C67_1 C66_1 Sm2 68.1(4) . .
C65_1 C66_1 Sm2 100.0(4) . .
C45_1 C66_1 Sm2 72.1(4) . .
C66_1 C67_1 C68_1 128.2(11) . .
C66_1 C67_1 C80_1 116.9(11) . .
C68_1 C67_1 C80_1 109.0(10) . .
C66_1 C67_1 Sm3 68.0(4) . .
C68_1 C67_1 Sm3 91.3(6) . .
C80_1 C67_1 Sm3 88.6(5) . .
C66_1 C67_1 Sm4 75.0(5) . .
C68_1 C67_1 Sm4 76.6(6) . .
C80_1 C67_1 Sm4 97.5(5) . .
C66_1 C67_1 Sm2 83.6(5) . .
C68_1 C67_1 Sm2 66.6(6) . .
C80_1 C67_1 Sm2 98.6(5) . .
C66_1 C67_1 Sm3 63.6(4) . 6_565
C68_1 C67_1 Sm3 93.6(6) . 6_565
C80_1 C67_1 Sm3 91.5(5) . 6_565
C66_1 C67_1 Sm5 72.7(5) . .
C68_1 C67_1 Sm5 75.5(6) . .
C80_1 C67_1 Sm5 102.1(5) . .
C69_1 C68_1 C82_1 121.2(11) . .
C69_1 C68_1 C67_1 103.3(10) . .
C82_1 C68_1 C67_1 128.4(9) . .
C69_1 C68_1 Sm2 73.9(7) . .
C82_1 C68_1 Sm2 87.0(6) . .
C67_1 C68_1 Sm2 81.2(6) . .
C69_1 C68_1 Sm4 75.0(7) . .
C82_1 C68_1 Sm4 94.9(6) . .
C67_1 C68_1 Sm4 71.3(6) . .
C69_1 C68_1 Sm5 69.3(7) . .
C82_1 C68_1 Sm5 95.4(6) . .
C67_1 C68_1 Sm5 76.0(6) . .
C69_1 C68_1 Sm3 82.9(7) . .
C82_1 C68_1 Sm3 99.2(6) . .
C67_1 C68_1 Sm3 59.5(5) . .
C68_1 C69_1 C46_1 133.4(13) . .
C68_1 C69_1 C70_1 119.3(11) . .
C46_1 C69_1 C70_1 93.8(11) . .
C68_1 C69_1 Sm2 74.4(7) . .
C46_1 C69_1 Sm2 78.1(5) . .
C70_1 C69_1 Sm2 83.8(5) . .
C68_1 C69_1 Sm4 75.2(7) . .
C46_1 C69_1 Sm4 71.6(5) . .
C70_1 C69_1 Sm4 92.0(5) . .
C68_1 C69_1 Sm5 83.3(7) . .
C46_1 C69_1 Sm5 66.6(5) . .
C70_1 C69_1 Sm5 85.4(6) . .
C68_1 C69_1 Sm4 85.3(8) . 6_565
C46_1 C69_1 Sm4 61.4(5) . 6_565
C70_1 C69_1 Sm4 89.7(6) . 6_565
C48_1 C70_1 C71_1 121.8(12) . .
C48_1 C70_1 C69_1 116.7(11) . .
C71_1 C70_1 C69_1 113.0(11) . .
C48_1 C70_1 Sm2 86.9(5) . .
C71_1 C70_1 Sm2 89.0(6) . .
C69_1 C70_1 Sm2 64.0(5) . .
C48_1 C70_1 Sm5 77.5(5) . .
C71_1 C70_1 Sm5 97.9(6) . .
C69_1 C70_1 Sm5 65.5(5) . .
C70_1 C71_1 C51_1 115.8(11) . .
C70_1 C71_1 C8_1 129.0(10) . 6_565
C51_1 C71_1 C8_1 100.9(8) . 6_565
C52_1 C73_1 C74_1 132.4(9) . .
C52_1 C73_1 C8_1 114.8(7) . 6_565
C74_1 C73_1 C8_1 107.0(7) . 6_565
C55_1 C74_1 C73_1 105.8(9) . .
C55_1 C74_1 C75_1 121.1(9) . .
C73_1 C74_1 C75_1 125.5(9) . .
C55_1 C74_1 Sm1 82.5(5) . 6_565
C73_1 C74_1 Sm1 98.4(7) . 6_565
C75_1 C74_1 Sm1 64.6(5) . 6_565
C55_1 C74_1 Sm6 69.0(5) . .
C73_1 C74_1 Sm6 95.3(7) . .
C75_1 C74_1 Sm6 78.6(6) . .
C76_1 C75_1 C74_1 116.3(9) . .
C76_1 C75_1 C81_1 122.3(9) . .
C74_1 C75_1 C81_1 115.1(9) . .
C76_1 C75_1 Sm1 75.2(5) . 6_565
C74_1 C75_1 Sm1 83.3(6) . 6_565
C81_1 C75_1 Sm1 86.6(6) . 6_565
C76_1 C75_1 Sm6 75.4(5) . .
C74_1 C75_1 Sm6 72.8(6) . .
C81_1 C75_1 Sm6 96.6(6) . .
C75_1 C76_1 C57_1 122.5(10) . .
C75_1 C76_1 C77_1 123.6(9) . .
C57_1 C76_1 C77_1 99.5(9) . .
C75_1 C76_1 Sm1 73.4(6) . 6_565
C57_1 C76_1 Sm1 73.4(7) . 6_565
C77_1 C76_1 Sm1 86.6(4) . 6_565
C75_1 C76_1 Sm6 78.4(6) . .
C57_1 C76_1 Sm6 61.2(7) . .
C77_1 C76_1 Sm6 93.7(4) . .
C59_1 C77_1 C78_1 114.3(8) . .
C59_1 C77_1 C76_1 116.8(8) . .
C78_1 C77_1 C76_1 115.5(8) . .
C59_1 C77_1 Sm1 82.7(8) . 6_565
C78_1 C77_1 Sm1 89.2(4) . 6_565
C76_1 C77_1 Sm1 62.0(3) . 6_565
C77_1 C78_1 C62_1 121.6(10) . .
C77_1 C78_1 C79_1 118.3(8) . .
C62_1 C78_1 C79_1 107.4(8) . .
C81_1 C79_1 C80_1 124.6(10) . .
C81_1 C79_1 C78_1 125.1(9) . .
C80_1 C79_1 C78_1 100.0(7) . .
C63_1 C80_1 C67_1 113.1(11) . .
C63_1 C80_1 C79_1 116.1(8) . .
C67_1 C80_1 C79_1 122.5(11) . .
C63_1 C80_1 Sm3 78.8(6) . .
C67_1 C80_1 Sm3 61.5(4) . .
C79_1 C80_1 Sm3 101.4(5) . .
C79_1 C81_1 C75_1 114.6(9) . .
C79_1 C81_1 C82_1 117.4(10) . .
C75_1 C81_1 C82_1 122.9(9) . .
C79_1 C81_1 Sm1 88.9(5) . 6_565
C75_1 C81_1 Sm1 61.8(5) . 6_565
C82_1 C81_1 Sm1 97.2(5) . 6_565
C8_1 C82_1 C68_1 127.7(10) 6_565 .
C8_1 C82_1 C81_1 110.3(8) 6_565 .
C68_1 C82_1 C81_1 116.5(9) . .
C8_1 C82_1 Sm2 90.6(4) 6_565 .
C68_1 C82_1 Sm2 62.2(6) . .
C81_1 C82_1 Sm2 97.2(6) . .
C82_1 C8_1 C25_1 93.1(7) 6_565 .
C25_1 C8_1 C73_1 116.8(7) . 6_565
C82_1 C8_1 C9_1 125.3(8) 6_565 .
C25_1 C8_1 C9_1 132.4(7) . .
C25_1 C8_1 C7_1 124.0(6) . .
C73_1 C8_1 C7_1 110.7(6) 6_565 .
C9_1 C8_1 C7_1 96.4(6) . .
C64_1 C65_1 C43_1 123.9(7) . .
C64_1 C65_1 C43_1 123.9(7) 6_565 6_565
C64_1 C65_1 C66_1 115.1(5) . .
C43_1 C65_1 C66_1 111.0(8) . .
C64_1 C65_1 C66_1 115.1(5) 6_565 6_565
C43_1 C65_1 C66_1 111.0(8) 6_565 6_565
C6_2 C1_2 C2_2 129.2 . .
C6_2 C1_2 C9_2 105.3 . .
C2_2 C1_2 C9_2 110.4 . .
C12_2 C2_2 C3_2 124.0 . .
C12_2 C2_2 C1_2 119.1 . .
C3_2 C2_2 C1_2 108.6 . .
C2_2 C3_2 C4_2 123.6 . .
C2_2 C3_2 C15_2 117.2 . .
C4_2 C3_2 C15_2 104.6 . .
C2_2 C3_2 Sm3 97.2(2) . 6_565
C4_2 C3_2 Sm3 79.2(2) . 6_565
C15_2 C3_2 Sm3 52.30(19) . 6_565
C65_1 C3_2 Sm3 58.5(3) . 6_565
C2_2 C3_2 Sm3 93.3(2) . .
C4_2 C3_2 Sm3 85.7(2) . .
C15_2 C3_2 Sm3 49.95(19) . .
C65_1 C3_2 Sm3 57.7(3) . .
C3_2 C4_2 C5_2 125.7 . .
C3_2 C4_2 C17_2 111.1 . .
C5_2 C4_2 C17_2 115.1 . .
C3_2 C4_2 Sm3 73.0(2) . 6_565
C5_2 C4_2 Sm3 100.13(18) . 6_565
C17_2 C4_2 Sm3 67.2(2) . 6_565
C20_2 C5_2 C6_2 116.5 . .
C20_2 C5_2 C4_2 121.6 . .
C6_2 C5_2 C4_2 111.6 . .
C5_2 C6_2 C1_2 120.5 . .
C5_2 C6_2 C7_2 124.1 . .
C1_2 C6_2 C7_2 107.1 . .
C22_2 C7_2 C6_2 117.1 . .
C22_2 C7_2 C8_2 117.3 . .
C6_2 C7_2 C8_2 114.9 . .
C25_2 C8_2 C9_2 123.1 . .
C25_2 C8_2 C7_2 123.6 . .
C9_2 C8_2 C7_2 102.2 . .
C10_2 C9_2 C8_2 120.5 . .
C10_2 C9_2 C1_2 127.2 . .
C8_2 C9_2 C1_2 110.0 . .
C27_2 C10_2 C9_2 116.7 . .
C27_2 C10_2 C11_2 119.7 . .
C9_2 C10_2 C11_2 113.3 . .
C12_2 C11_2 C30_2 111.3 . .
C12_2 C11_2 C10_2 118.8 . .
C30_2 C11_2 C10_2 118.1 . .
C2_2 C12_2 C11_2 130.0 . .
C2_2 C12_2 C13_2 114.0 . .
C11_2 C12_2 C13_2 108.9 . .
C14_2 C13_2 C12_2 127.7 . .
C14_2 C13_2 C31_2 117.9 . .
C12_2 C13_2 C31_2 103.9 . .
C14_2 C13_2 Sm3 48.97(19) . .
C12_2 C13_2 Sm3 96.1(2) . .
C31_2 C13_2 Sm3 100.0(2) . .
C13_2 C14_2 C34_2 128.0 . .
C13_2 C14_2 C15_2 114.8 . .
C34_2 C14_2 C15_2 113.4 . .
C13_2 C14_2 C65_1 126.9(6) . .
C34_2 C14_2 C65_1 103.5(6) . .
C13_2 C14_2 Sm3 104.7(3) . .
C34_2 C14_2 Sm3 72.7(3) . .
C15_2 C14_2 Sm3 72.3(3) . .
C65_1 C14_2 Sm3 76.0(4) . .
C13_2 C14_2 Sm3 107.8(2) . 6_565
C34_2 C14_2 Sm3 75.1(2) . 6_565
C15_2 C14_2 Sm3 66.3(2) . 6_565
C65_1 C14_2 Sm3 70.0(4) . 6_565
C13_2 C14_2 Sm4 109.0(2) . .
C34_2 C14_2 Sm4 59.5(2) . .
C15_2 C14_2 Sm4 82.8(3) . .
C65_1 C14_2 Sm4 84.2(5) . .
C13_2 C14_2 Sm2 106.4(2) . .
C34_2 C14_2 Sm2 54.56(19) . .
C15_2 C14_2 Sm2 90.9(2) . .
C65_1 C14_2 Sm2 91.9(5) . .
C13_2 C14_2 Sm4 114.02(19) . 6_565
C34_2 C14_2 Sm4 65.0(2) . 6_565
C15_2 C14_2 Sm4 71.8(2) . 6_565
C65_1 C14_2 Sm4 73.3(4) . 6_565
C13_2 C14_2 Sm5 112.2(2) . .
C34_2 C14_2 Sm5 59.4(2) . .
C15_2 C14_2 Sm5 79.7(2) . .
C65_1 C14_2 Sm5 80.7(4) . .
C14_2 C15_2 C16_2 120.6 . .
C14_2 C15_2 C3_2 120.1 . .
C16_2 C15_2 C3_2 112.7 . .
C14_2 C15_2 Sm3 71.4(3) . .
C16_2 C15_2 Sm3 73.8(3) . .
C3_2 C15_2 Sm3 101.1(3) . .
C14_2 C15_2 Sm3 79.6(3) . 6_565
C16_2 C15_2 Sm3 67.7(3) . 6_565
C3_2 C15_2 Sm3 98.1(3) . 6_565
C14_2 C15_2 Sm4 67.1(2) . .
C16_2 C15_2 Sm4 70.7(2) . .
C3_2 C15_2 Sm4 110.7(2) . .
C14_2 C15_2 Sm4 80.0(2) . 6_565
C16_2 C15_2 Sm4 60.7(2) . 6_565
C3_2 C15_2 Sm4 105.8(2) . 6_565
C36_2 C16_2 C15_2 121.7 . .
C36_2 C16_2 C17_2 124.1 . .
C15_2 C16_2 C17_2 108.0 . .
C36_2 C16_2 Sm3 75.4(3) . 6_565
C15_2 C16_2 Sm3 75.2(3) . 6_565
C17_2 C16_2 Sm3 95.7(3) . 6_565
C36_2 C16_2 Sm3 74.7(3) . .
C15_2 C16_2 Sm3 69.8(2) . .
C17_2 C16_2 Sm3 102.5(3) . .
C36_2 C16_2 Sm4 62.0(2) . 6_565
C15_2 C16_2 Sm4 88.9(3) . 6_565
C17_2 C16_2 Sm4 97.5(2) . 6_565
C36_2 C16_2 Sm4 61.7(2) . .
C15_2 C16_2 Sm4 79.0(2) . .
C17_2 C16_2 Sm4 109.1(2) . .
C36_2 C16_2 Sm5 58.2(2) . .
C15_2 C16_2 Sm5 87.1(2) . .
C17_2 C16_2 Sm5 104.08(19) . .
C36_2 C16_2 Sm2 58.75(19) . 6_565
C15_2 C16_2 Sm2 96.3(2) . 6_565
C17_2 C16_2 Sm2 93.9(2) . 6_565
C18_2 C17_2 C16_2 115.8 . .
C18_2 C17_2 C4_2 118.3 . .
C16_2 C17_2 C4_2 102.3 . .
C18_2 C17_2 Sm3 85.4(2) . 6_565
C16_2 C17_2 Sm3 52.6(2) . 6_565
C4_2 C17_2 Sm3 81.4(2) . 6_565
C38_2 C18_2 C17_2 119.1 . .
C38_2 C18_2 C19_2 116.1 . .
C17_2 C18_2 C19_2 120.5 . .
C20_2 C19_2 C41_2 108.3 . .
C20_2 C19_2 C18_2 118.4 . .
C41_2 C19_2 C18_2 121.8 . .
C5_2 C20_2 C19_2 124.8 . .
C5_2 C20_2 C21_2 118.2 . .
C19_2 C20_2 C21_2 111.0 . .
C5_2 C20_2 Sm1 97.64(17) . .
C19_2 C20_2 Sm1 83.38(16) . .
C21_2 C20_2 Sm1 62.56(17) . .
C22_2 C21_2 C20_2 127.6 . .
C22_2 C21_2 C42_2 116.8 . .
C20_2 C21_2 C42_2 102.5 . .
C22_2 C21_2 Sm1 74.84(19) . .
C20_2 C21_2 Sm1 88.2(2) . .
C42_2 C21_2 Sm1 70.58(19) . .
C21_2 C22_2 C23_2 125.0 . .
C21_2 C22_2 C7_2 114.8 . .
C23_2 C22_2 C7_2 112.4 . .
C21_2 C22_2 Sm1 76.1(2) . .
C23_2 C22_2 Sm1 71.2(2) . .
C7_2 C22_2 Sm1 97.5(2) . .
C21_2 C22_2 Sm6 89.0(2) . 6_565
C23_2 C22_2 Sm6 58.1(2) . 6_565
C7_2 C22_2 Sm6 97.5(2) . 6_565
C22_2 C23_2 C24_2 132.1 . .
C22_2 C23_2 C44_2 119.0 . .
C24_2 C23_2 C44_2 108.3 . .
C22_2 C23_2 Sm6 94.7(3) . 6_565
C24_2 C23_2 Sm6 88.7(3) . 6_565
C44_2 C23_2 Sm6 76.5(3) . 6_565
C22_2 C23_2 Sm1 78.3(2) . .
C24_2 C23_2 Sm1 103.8(2) . .
C44_2 C23_2 Sm1 80.0(2) . .
C47_2 C24_2 C25_2 117.8 . .
C47_2 C24_2 C23_2 121.5 . .
C25_2 C24_2 C23_2 110.4 . .
C47_2 C24_2 Sm6 83.3(3) . 6_565
C25_2 C24_2 Sm6 94.4(2) . 6_565
C23_2 C24_2 Sm6 61.3(3) . 6_565
C8_2 C25_2 C24_2 123.4 . .
C8_2 C25_2 C26_2 115.0 . .
C24_2 C25_2 C26_2 117.9 . .
C49_2 C26_2 C25_2 120.7 . .
C49_2 C26_2 C27_2 106.6 . .
C25_2 C26_2 C27_2 122.4 . .
C10_2 C27_2 C28_2 117.1 . .
C10_2 C27_2 C26_2 120.1 . .
C28_2 C27_2 C26_2 113.7 . .
C10_2 C27_2 Sm1 86.8(2) . 6_565
C28_2 C27_2 Sm1 66.15(19) . 6_565
C26_2 C27_2 Sm1 86.2(2) . 6_565
C29_2 C28_2 C27_2 127.2 . .
C29_2 C28_2 C50_2 122.0 . .
C27_2 C28_2 C50_2 100.7 . .
C29_2 C28_2 Sm1 73.4(2) . 6_565
C27_2 C28_2 Sm1 86.3(2) . 6_565
C50_2 C28_2 Sm1 80.3(2) . 6_565
C28_2 C29_2 C30_2 116.0 . .
C28_2 C29_2 C53_2 118.7 . .
C30_2 C29_2 C53_2 117.7 . .
C28_2 C29_2 Sm1 78.5(2) . 6_565
C30_2 C29_2 Sm1 88.4(2) . 6_565
C53_2 C29_2 Sm1 75.5(2) . 6_565
C29_2 C30_2 C31_2 123.4 . .
C29_2 C30_2 C11_2 121.1 . .
C31_2 C30_2 C11_2 104.6 . .
C29_2 C30_2 Sm1 63.95(19) . 6_565
C31_2 C30_2 Sm1 88.3(2) . 6_565
C11_2 C30_2 Sm1 87.8(2) . 6_565
C32_2 C31_2 C30_2 119.5 . .
C32_2 C31_2 C13_2 119.0 . .
C30_2 C31_2 C13_2 111.1 . .
C31_2 C32_2 C54_2 115.5 . .
C31_2 C32_2 C33_2 122.2 . .
C54_2 C32_2 C33_2 111.2 . .
C56_2 C33_2 C32_2 109.3 . .
C56_2 C33_2 C34_2 120.8 . .
C32_2 C33_2 C34_2 118.6 . .
C56_2 C33_2 Sm2 75.7(2) . .
C32_2 C33_2 Sm2 102.6(2) . .
C34_2 C33_2 Sm2 62.1(2) . .
C56_2 C33_2 Sm4 84.6(2) . .
C32_2 C33_2 Sm4 103.0(2) . .
C34_2 C33_2 Sm4 53.4(2) . .
C14_2 C34_2 C35_2 128.1 . .
C14_2 C34_2 C33_2 113.9 . .
C35_2 C34_2 C33_2 112.9 . .
C14_2 C34_2 Sm4 89.0(3) . .
C35_2 C34_2 Sm4 66.6(3) . .
C33_2 C34_2 Sm4 94.1(3) . .
C14_2 C34_2 Sm3 72.5(3) . .
C35_2 C34_2 Sm3 75.5(3) . .
C33_2 C34_2 Sm3 104.5(3) . .
C14_2 C34_2 Sm2 97.3(2) . .
C35_2 C34_2 Sm2 67.1(3) . .
C33_2 C34_2 Sm2 83.7(3) . .
C14_2 C34_2 Sm3 73.3(2) . 6_565
C35_2 C34_2 Sm3 71.3(2) . 6_565
C33_2 C34_2 Sm3 109.5(2) . 6_565
C14_2 C34_2 Sm5 93.5(3) . .
C35_2 C34_2 Sm5 60.3(2) . .
C33_2 C34_2 Sm5 96.3(2) . .
C14_2 C34_2 Sm4 87.6(2) . 6_565
C35_2 C34_2 Sm4 59.9(2) . 6_565
C33_2 C34_2 Sm4 104.6(2) . 6_565
C58_2 C35_2 C36_2 118.9 . .
C58_2 C35_2 C34_2 121.8 . .
C36_2 C35_2 C34_2 114.8 . .
C58_2 C35_2 Sm4 91.3(3) . .
C36_2 C35_2 Sm4 81.6(3) . .
C34_2 C35_2 Sm4 75.5(3) . .
C58_2 C35_2 Sm2 80.6(3) . .
C36_2 C35_2 Sm2 91.8(3) . .
C34_2 C35_2 Sm2 76.9(3) . .
C58_2 C35_2 Sm5 85.3(3) . .
C36_2 C35_2 Sm5 77.1(3) . .
C34_2 C35_2 Sm5 86.1(3) . .
C58_2 C35_2 Sm4 92.8(3) . 6_565
C36_2 C35_2 Sm4 67.2(3) . 6_565
C34_2 C35_2 Sm4 88.1(3) . 6_565
C58_2 C35_2 Sm3 107.3(2) . .
C36_2 C35_2 Sm3 72.7(3) . .
C34_2 C35_2 Sm3 68.8(3) . .
C58_2 C35_2 Sm3 107.5(2) . 6_565
C36_2 C35_2 Sm3 65.8(3) . 6_565
C34_2 C35_2 Sm3 75.4(3) . 6_565
C58_2 C35_2 Sm2 84.4(2) . 6_565
C36_2 C35_2 Sm2 67.7(2) . 6_565
C34_2 C35_2 Sm2 96.5(2) . 6_565
C16_2 C36_2 C37_2 116.4 . .
C16_2 C36_2 C35_2 121.2 . .
C37_2 C36_2 C35_2 117.2 . .
C16_2 C36_2 Sm4 86.0(3) . 6_565
C37_2 C36_2 Sm4 84.5(3) . 6_565
C35_2 C36_2 Sm4 76.6(3) . 6_565
C16_2 C36_2 Sm3 70.4(2) . 6_565
C37_2 C36_2 Sm3 98.0(3) . 6_565
C35_2 C36_2 Sm3 79.8(3) . 6_565
C16_2 C36_2 Sm5 93.4(3) . .
C37_2 C36_2 Sm5 86.8(3) . .
C35_2 C36_2 Sm5 67.3(2) . .
C16_2 C36_2 Sm3 72.6(3) . .
C37_2 C36_2 Sm3 104.0(2) . .
C35_2 C36_2 Sm3 72.6(3) . .
C16_2 C36_2 Sm4 88.9(3) . .
C37_2 C36_2 Sm4 96.9(2) . .
C35_2 C36_2 Sm4 62.4(3) . .
C16_2 C36_2 Sm2 93.1(2) . 6_565
C37_2 C36_2 Sm2 74.4(2) . 6_565
C35_2 C36_2 Sm2 79.4(3) . 6_565
C16_2 C36_2 Sm2 97.0(2) . .
C37_2 C36_2 Sm2 94.7(2) . .
C35_2 C36_2 Sm2 56.4(2) . .
C60_2 C37_2 C36_2 123.9 . .
C60_2 C37_2 C38_2 104.5 . .
C36_2 C37_2 C38_2 119.6 . .
C60_2 C37_2 Sm2 81.0(2) . 6_565
C36_2 C37_2 Sm2 71.9(2) . 6_565
C38_2 C37_2 Sm2 83.9(2) . 6_565
C60_2 C37_2 Sm4 89.7(2) . 6_565
C36_2 C37_2 Sm4 61.4(2) . 6_565
C38_2 C37_2 Sm4 87.7(2) . 6_565
C60_2 C37_2 Sm5 83.4(3) . .
C36_2 C37_2 Sm5 61.6(2) . .
C38_2 C37_2 Sm5 94.5(2) . .
C60_2 C37_2 Sm3 102.17(19) . 6_565
C36_2 C37_2 Sm3 52.65(19) . 6_565
C38_2 C37_2 Sm3 86.2(2) . 6_565
C60_2 C37_2 Sm4 88.5(2) . .
C36_2 C37_2 Sm4 54.36(19) . .
C38_2 C37_2 Sm4 98.3(2) . .
C18_2 C38_2 C39_2 117.9 . .
C18_2 C38_2 C37_2 121.1 . .
C39_2 C38_2 C37_2 112.6 . .
C18_2 C38_2 Sm2 90.5(2) . 6_565
C39_2 C38_2 Sm2 86.8(2) . 6_565
C37_2 C38_2 Sm2 63.8(2) . 6_565
C18_2 C38_2 Sm4 84.7(2) . 6_565
C39_2 C38_2 Sm4 95.9(2) . 6_565
C37_2 C38_2 Sm4 61.59(19) . 6_565
C40_2 C39_2 C38_2 129.9 . .
C40_2 C39_2 C61_2 114.2 . .
C38_2 C39_2 C61_2 103.6 . .
C40_2 C39_2 Sm2 95.64(17) . 6_565
C38_2 C39_2 Sm2 65.55(18) . 6_565
C61_2 C39_2 Sm2 72.04(19) . 6_565
C39_2 C40_2 C41_2 112.2 . .
C39_2 C40_2 C64_2 125.8 . .
C41_2 C40_2 C64_2 115.4 . .
C19_2 C41_2 C40_2 120.0 . .
C19_2 C41_2 C42_2 106.8 . .
C40_2 C41_2 C42_2 123.4 . .
C19_2 C41_2 Sm1 87.22(18) . .
C40_2 C41_2 Sm1 88.49(17) . .
C42_2 C41_2 Sm1 62.75(17) . .
C43_2 C42_2 C41_2 116.8 . .
C43_2 C42_2 C21_2 122.8 . .
C41_2 C42_2 C21_2 111.4 . .
C43_2 C42_2 Sm1 76.2(2) . .
C41_2 C42_2 Sm1 87.70(19) . .
C21_2 C42_2 Sm1 76.9(2) . .
C65_2 C43_2 C42_2 121.4 . .
C65_2 C43_2 C44_2 109.3 . .
C42_2 C43_2 C44_2 119.8 . .
C65_2 C43_2 Sm1 87.88(19) . .
C42_2 C43_2 Sm1 73.0(2) . .
C44_2 C43_2 Sm1 78.99(19) . .
C65_2 C43_2 Sm6 81.8(3) . 6_565
C42_2 C43_2 Sm6 88.5(3) . 6_565
C44_2 C43_2 Sm6 67.9(2) . 6_565
C45_2 C44_2 C43_2 108.0 . .
C45_2 C44_2 C23_2 120.6 . .
C43_2 C44_2 C23_2 114.3 . .
C45_2 C44_2 Sm6 78.3(3) . 6_565
C43_2 C44_2 Sm6 81.4(3) . 6_565
C23_2 C44_2 Sm6 69.3(3) . 6_565
C45_2 C44_2 Sm1 92.84(19) . .
C43_2 C44_2 Sm1 69.55(19) . .
C23_2 C44_2 Sm1 66.80(18) . .
C44_2 C45_2 C46_2 129.9 . .
C44_2 C45_2 C66_2 112.0 . .
C46_2 C45_2 C66_2 108.7 . .
C44_2 C45_2 Sm6 73.2(3) . 6_565
C46_2 C45_2 Sm6 86.4(3) . 6_565
C66_2 C45_2 Sm6 80.4(3) . 6_565
C45_2 C46_2 C69_2 123.4 . .
C45_2 C46_2 C47_2 106.5 . .
C69_2 C46_2 C47_2 120.5 . .
C45_2 C46_2 Sm6 65.9(3) . 6_565
C69_2 C46_2 Sm6 92.4(2) . 6_565
C47_2 C46_2 Sm6 79.5(2) . 6_565
C24_2 C47_2 C48_2 125.4 . .
C24_2 C47_2 C46_2 128.7 . .
C48_2 C47_2 C46_2 95.3 . .
C24_2 C47_2 Sm6 71.0(2) . 6_565
C48_2 C47_2 Sm6 99.8(2) . 6_565
C46_2 C47_2 Sm6 72.6(2) . 6_565
C70_2 C48_2 C47_2 114.9 . .
C70_2 C48_2 C49_2 119.0 . .
C47_2 C48_2 C49_2 116.4 . .
C70_2 C48_2 Sm6 76.3(3) . .
C47_2 C48_2 Sm6 90.5(2) . .
C49_2 C48_2 Sm6 72.6(3) . .
C26_2 C49_2 C48_2 121.5 . .
C26_2 C49_2 C50_2 108.4 . .
C48_2 C49_2 C50_2 120.7 . .
C26_2 C49_2 Sm6 85.3(3) . .
C48_2 C49_2 Sm6 80.7(3) . .
C50_2 C49_2 Sm6 73.1(3) . .
C51_2 C50_2 C49_2 116.7 . .
C51_2 C50_2 C28_2 120.4 . .
C49_2 C50_2 C28_2 110.4 . .
C51_2 C50_2 Sm6 73.6(3) . .
C49_2 C50_2 Sm6 77.5(3) . .
C28_2 C50_2 Sm6 83.3(3) . .
C51_2 C50_2 Sm1 77.1(2) . 6_565
C49_2 C50_2 Sm1 88.7(2) . 6_565
C28_2 C50_2 Sm1 69.4(2) . 6_565
C50_2 C51_2 C52_2 118.8 . .
C50_2 C51_2 C71_2 122.7 . .
C52_2 C51_2 C71_2 109.0 . .
C50_2 C51_2 Sm6 79.0(3) . .
C52_2 C51_2 Sm6 82.0(3) . .
C71_2 C51_2 Sm6 78.3(3) . .
C50_2 C51_2 Sm1 76.2(2) . 6_565
C52_2 C51_2 Sm1 71.2(2) . 6_565
C71_2 C51_2 Sm1 92.23(19) . 6_565
C51_2 C52_2 C53_2 122.4 . .
C51_2 C52_2 C73_2 113.6 . .
C53_2 C52_2 C73_2 118.5 . .
C51_2 C52_2 Sm1 80.7(2) . 6_565
C53_2 C52_2 Sm1 72.2(2) . 6_565
C73_2 C52_2 Sm1 95.0(2) . 6_565
C51_2 C52_2 Sm6 70.2(3) . .
C53_2 C52_2 Sm6 87.1(3) . .
C73_2 C52_2 Sm6 89.4(3) . .
C54_2 C53_2 C52_2 117.8 . .
C54_2 C53_2 C29_2 115.2 . .
C52_2 C53_2 C29_2 117.6 . .
C54_2 C53_2 Sm1 88.6(2) . 6_565
C52_2 C53_2 Sm1 77.5(2) . 6_565
C29_2 C53_2 Sm1 73.3(2) . 6_565
C53_2 C54_2 C32_2 128.4 . .
C53_2 C54_2 C55_2 118.9 . .
C32_2 C54_2 C55_2 104.4 . .
C53_2 C54_2 Sm1 64.38(19) . 6_565
C32_2 C54_2 Sm1 90.1(2) . 6_565
C55_2 C54_2 Sm1 90.61(19) . 6_565
C74_2 C55_2 C54_2 125.0 . .
C74_2 C55_2 C56_2 120.5 . .
C54_2 C55_2 C56_2 102.6 . .
C33_2 C56_2 C57_2 126.6 . .
C33_2 C56_2 C55_2 112.2 . .
C57_2 C56_2 C55_2 112.3 . .
C33_2 C56_2 Sm2 78.2(2) . .
C57_2 C56_2 Sm2 68.5(2) . .
C55_2 C56_2 Sm2 97.1(2) . .
C33_2 C56_2 Sm4 71.5(2) . .
C57_2 C56_2 Sm4 71.5(2) . .
C55_2 C56_2 Sm4 102.4(2) . .
C76_2 C57_2 C56_2 125.0 . .
C76_2 C57_2 C58_2 113.7 . .
C56_2 C57_2 C58_2 115.8 . .
C76_2 C57_2 Sm2 94.9(2) . .
C56_2 C57_2 Sm2 80.9(3) . .
C58_2 C57_2 Sm2 69.8(3) . .
C76_2 C57_2 Sm4 100.52(19) . .
C56_2 C57_2 Sm4 81.3(2) . .
C58_2 C57_2 Sm4 63.6(2) . .
C76_2 C57_2 Sm5 93.9(2) . .
C56_2 C57_2 Sm5 89.4(2) . .
C58_2 C57_2 Sm5 61.4(2) . .
C35_2 C58_2 C59_2 118.5 . .
C35_2 C58_2 C57_2 119.8 . .
C59_2 C58_2 C57_2 103.7 . .
C35_2 C58_2 Sm2 66.8(2) . .
C59_2 C58_2 Sm2 86.1(2) . .
C57_2 C58_2 Sm2 76.0(3) . .
C35_2 C58_2 Sm5 63.3(3) . .
C59_2 C58_2 Sm5 77.8(2) . .
C57_2 C58_2 Sm5 88.5(2) . .
C35_2 C58_2 Sm4 57.5(2) . .
C59_2 C58_2 Sm4 87.3(2) . .
C57_2 C58_2 Sm4 85.9(3) . .
C35_2 C58_2 Sm4 58.6(2) . 6_565
C59_2 C58_2 Sm4 76.6(2) . 6_565
C57_2 C58_2 Sm4 96.1(2) . 6_565
C35_2 C58_2 Sm2 67.5(2) . 6_565
C59_2 C58_2 Sm2 67.2(2) . 6_565
C57_2 C58_2 Sm2 95.3(2) . 6_565
C77_2 C59_2 C60_2 126.0 . .
C77_2 C59_2 C58_2 108.1 . .
C60_2 C59_2 C58_2 124.5 . .
C77_2 C59_2 Sm2 101.3(2) . 6_565
C60_2 C59_2 Sm2 75.7(2) . 6_565
C58_2 C59_2 Sm2 83.3(2) . 6_565
C77_2 C59_2 Sm5 100.4(2) . .
C60_2 C59_2 Sm5 86.9(2) . .
C58_2 C59_2 Sm5 71.1(2) . .
C77_2 C59_2 Sm2 93.2(2) . .
C60_2 C59_2 Sm2 99.5(2) . .
C58_2 C59_2 Sm2 63.3(2) . .
C77_2 C59_2 Sm4 106.7(2) . 6_565
C60_2 C59_2 Sm4 78.9(2) . 6_565
C58_2 C59_2 Sm4 74.5(2) . 6_565
C77_2 C59_2 Sm4 102.0(2) . .
C60_2 C59_2 Sm4 91.7(2) . .
C58_2 C59_2 Sm4 63.7(2) . .
C37_2 C60_2 C59_2 114.0 . .
C37_2 C60_2 C61_2 112.6 . .
C59_2 C60_2 C61_2 116.8 . .
C37_2 C60_2 Sm2 68.7(2) . 6_565
C59_2 C60_2 Sm2 73.5(2) . 6_565
C61_2 C60_2 Sm2 86.5(2) . 6_565
C37_2 C60_2 Sm4 62.4(2) . 6_565
C59_2 C60_2 Sm4 72.8(2) . 6_565
C61_2 C60_2 Sm4 94.36(19) . 6_565
C37_2 C60_2 Sm5 69.2(2) . .
C59_2 C60_2 Sm5 64.6(2) . .
C61_2 C60_2 Sm5 96.32(19) . .
C62_2 C61_2 C60_2 119.8 . .
C62_2 C61_2 C39_2 122.0 . .
C60_2 C61_2 C39_2 106.4 . .
C62_2 C61_2 Sm2 91.11(19) . 6_565
C60_2 C61_2 Sm2 63.81(18) . 6_565
C39_2 C61_2 Sm2 78.9(2) . 6_565
C61_2 C62_2 C63_2 123.4 . .
C61_2 C62_2 C78_2 116.5 . .
C63_2 C62_2 C78_2 109.3 . .
C62_2 C63_2 C64_2 116.3 . .
C62_2 C63_2 C80_2 108.0 . .
C64_2 C63_2 C80_2 127.3 . .
C65_2 C64_2 C63_2 116.3 . .
C65_2 C64_2 C40_2 119.0 . .
C63_2 C64_2 C40_2 117.9 . .
C64_2 C65_2 C43_2 123.6 . .
C64_2 C65_2 C66_2 115.9 . .
C43_2 C65_2 C66_2 110.5 . .
C64_2 C65_2 Sm1 87.43(17) . .
C43_2 C65_2 Sm1 63.97(17) . .
C66_2 C65_2 Sm1 87.54(18) . .
C64_2 C65_2 Sm6 94.1(2) . 6_565
C43_2 C65_2 Sm6 70.8(2) . 6_565
C66_2 C65_2 Sm6 72.5(3) . 6_565
C67_2 C66_2 C65_2 126.0 . .
C67_2 C66_2 C45_2 122.7 . .
C65_2 C66_2 C45_2 100.0 . .
C67_2 C66_2 Sm6 88.5(3) . 6_565
C65_2 C66_2 Sm6 78.0(3) . 6_565
C45_2 C66_2 Sm6 67.7(2) . 6_565
C66_2 C67_2 C80_2 120.4 . .
C66_2 C67_2 C68_2 120.7 . .
C80_2 C67_2 C68_2 116.3 . .
C69_2 C68_2 C67_2 112.9 . .
C69_2 C68_2 C82_2 114.6 . .
C67_2 C68_2 C82_2 113.0 . .
C68_2 C69_2 C46_2 130.3 . .
C68_2 C69_2 C70_2 127.1 . .
C46_2 C69_2 C70_2 96.0 . .
C48_2 C70_2 C71_2 127.3 . .
C48_2 C70_2 C69_2 112.0 . .
C71_2 C70_2 C69_2 111.0 . .
C48_2 C70_2 Sm6 78.1(3) . .
C71_2 C70_2 Sm6 72.7(3) . .
C69_2 C70_2 Sm6 90.2(2) . .
C70_2 C71_2 C51_2 113.4 . .
C70_2 C71_2 C72_2 132.3 . .
C51_2 C71_2 C72_2 100.4 . .
C70_2 C71_2 Sm6 81.1(3) . .
C51_2 C71_2 Sm6 70.9(3) . .
C72_2 C71_2 Sm6 79.3(3) . .
C82_2 C72_2 C73_2 135.9 . .
C82_2 C72_2 C71_2 107.5 . .
C73_2 C72_2 C71_2 112.5 . .
C82_2 C72_2 Sm6 89.5(2) . .
C73_2 C72_2 Sm6 86.7(3) . .
C71_2 C72_2 Sm6 71.0(2) . .
C74_2 C73_2 C72_2 111.6 . .
C74_2 C73_2 C52_2 123.4 . .
C72_2 C73_2 C52_2 102.8 . .
C55_2 C74_2 C73_2 113.2 . .
C55_2 C74_2 C75_2 117.4 . .
C73_2 C74_2 C75_2 126.8 . .
C76_2 C75_2 C74_2 123.1 . .
C76_2 C75_2 C81_2 118.1 . .
C74_2 C75_2 C81_2 109.1 . .
C75_2 C76_2 C57_2 120.6 . .
C75_2 C76_2 C77_2 128.4 . .
C57_2 C76_2 C77_2 99.9 . .
C75_2 C76_2 Sm2 94.1(2) . .
C57_2 C76_2 Sm2 57.61(18) . .
C77_2 C76_2 Sm2 81.2(2) . .
C78_2 C77_2 C59_2 116.1 . .
C78_2 C77_2 C76_2 116.0 . .
C59_2 C77_2 C76_2 113.4 . .
C77_2 C78_2 C62_2 122.8 . .
C77_2 C78_2 C79_2 118.8 . .
C62_2 C78_2 C79_2 107.0 . .
C81_2 C79_2 C80_2 119.6 . .
C81_2 C79_2 C78_2 126.4 . .
C80_2 C79_2 C78_2 103.1 . .
C67_2 C80_2 C63_2 112.6 . .
C67_2 C80_2 C79_2 127.1 . .
C63_2 C80_2 C79_2 112.5 . .
C79_2 C81_2 C82_2 120.1 . .
C79_2 C81_2 C75_2 111.5 . .
C82_2 C81_2 C75_2 123.6 . .
C72_2 C82_2 C81_2 110.9 . .
C72_2 C82_2 C68_2 125.0 . .
C81_2 C82_2 C68_2 120.5 . .
N2 Ni1 N3 177.71(8) . .
N2 Ni1 N1 89.98(4) . 6_565
N3 Ni1 N1 89.97(4) . 6_565
N2 Ni1 N1 89.98(4) . .
N3 Ni1 N1 89.97(4) . .
N1 Ni1 N1 177.69(8) 6_565 .
C86 N1 C83 104.39(14) . .
C86 N1 Ni1 127.86(11) . .
C83 N1 Ni1 127.73(11) . .
C88 N2 C88 104.35(19) 6_565 .
C88 N2 Ni1 127.81(10) 6_565 .
C88 N2 Ni1 127.81(10) . .
C91 N3 C91 104.00(19) 6_565 .
C91 N3 Ni1 127.97(9) 6_565 .
C91 N3 Ni1 127.96(9) . .
C92 C83 N1 125.11(15) . .
C92 C83 C84 123.44(15) . .
N1 C83 C84 111.43(15) . .
C85 C84 C83 106.50(15) . .
C85 C84 C93 129.02(17) . .
C83 C84 C93 124.47(16) . .
C84 C85 C86 106.17(15) . .
C84 C85 C95 129.17(16) . .
C86 C85 C95 124.61(16) . .
N1 C86 C87 125.16(15) . .
N1 C86 C85 111.51(15) . .
C87 C86 C85 123.32(16) . .
C88 C87 C86 123.63(16) . .
C88 C87 H87 118.2 . .
C86 C87 H87 118.2 . .
C87 C88 N2 125.51(15) . .
C87 C88 C89 123.06(16) . .
N2 C88 C89 111.40(15) . .
C89 C89 C88 106.41(10) 6_565 .
C89 C89 C97 129.03(10) 6_565 .
C88 C89 C97 124.49(16) . .
C90 C90 C91 106.22(10) 6_565 .
C90 C90 C99 128.54(10) 6_565 .
C91 C90 C99 125.06(16) . .
C92 C91 N3 125.13(15) . .
C92 C91 C90 123.08(15) . .
N3 C91 C90 111.78(15) . .
C83 C92 C91 124.06(15) . .
C83 C92 H92 118.0 . .
C91 C92 H92 118.0 . .
C84 C93 C94 112.83(17) . .
C84 C93 H93A 109.0 . .
C94 C93 H93A 109.0 . .
C84 C93 H93B 109.0 . .
C94 C93 H93B 109.0 . .
H93A C93 H93B 107.8 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C85 C95 C96 112.96(17) . .
C85 C95 H95A 109.0 . .
C96 C95 H95A 109.0 . .
C85 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 . .
C89 C97 C98 113.06(16) . .
C89 C97 H97A 109.0 . .
C98 C97 H97A 109.0 . .
C89 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 . .
C90 C99 C100 112.03(15) . .
C90 C99 H99A 109.2 . .
C100 C99 H99A 109.2 . .
C90 C99 H99B 109.2 . .
C100 C99 H99B 109.2 . .
H99A C99 H99B 107.9 . .
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 . .
C106 C101 C102 120.3(3) . .
C106 C101 H101 119.8 . .
C102 C101 H101 119.8 . .
C103 C102 C101 119.8(3) . .
C103 C102 H102 120.1 . .
C101 C102 H102 120.1 . .
C102 C103 C104 119.8(3) . .
C102 C103 H103 120.1 . .
C104 C103 H103 120.1 . .
C105 C104 C103 120.0(3) . .
C105 C104 H104 120.0 . .
C103 C104 H104 120.0 . .
C106 C105 C104 120.1(3) . .
C106 C105 H105 119.9 . .
C104 C105 H105 119.9 . .
C101 C106 C105 119.9(4) . .
C101 C106 H106 120.1 . .
C105 C106 H106 120.1 . .
C108 C107 C109 119.5(8) . 2_655
C108 C107 H107 120.2 . .
C109 C107 H107 120.2 2_655 .
C107 C108 C109 126.2(8) . .
C107 C108 H108 116.9 . .
C109 C108 H108 116.9 . .
C107 C109 C108 114.0(10) 2_655 .
C107 C109 H109 123.0 2_655 .
C108 C109 H109 123.0 . .
C111 C110 C115 120.0 . .
C111 C110 H110 120.0 . .
C115 C110 H110 120.0 . .
C110 C111 C112 120.0 . .
C110 C111 H111 120.0 . .
C112 C111 H111 120.0 . .
C111 C112 C113 120.0 . .
C111 C112 H112 120.0 . .
C113 C112 H112 120.0 . .
C114 C113 C112 120.0 . .
C114 C113 H113 120.0 . .
C112 C113 H113 120.0 . .
C115 C114 C113 120.0 . .
C115 C114 H114 120.0 . .
C113 C114 H114 120.0 . .
C114 C115 C110 120.0 . .
C114 C115 H115 120.0 . .
C110 C115 H115 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 Sm6 0.775(9) 6_565
Sm1 C75_1 2.491(10) 6_565
Sm1 Sm2 2.499(3) 6_565
Sm1 C57_1 2.500(16) 6_565
Sm1 C76_1 2.513(7) 6_565
Sm1 Sm6 2.537(9) .
Sm1 C23_2 2.577(9) .
Sm1 C42_2 2.596(9) .
Sm1 C4_1 2.596(7) .
Sm1 C3_1 2.622(11) .
Sm1 C43_2 2.636(9) .
Sm1 Sm4 2.642(4) 6_565
Sm2 Sm5 0.598(4) .
Sm2 Sm4 0.998(5) 6_565
Sm2 Sm3 1.137(5) .
Sm2 Sm2 1.158(10) 6_565
Sm2 Sm3 1.299(5) 6_565
Sm2 C35_2 2.286(10) .
Sm2 C34_2 2.417(10) .
Sm2 C24_1 2.430(8) 6_565
Sm2 C58_2 2.454(10) .
Sm2 C36_2 2.466(10) 6_565
Sm2 C37_2 2.499(15) 6_565
Sm2 Sm1 2.499(3) 6_565
Sm3 Sm3 0.341(12) 6_565
Sm3 Sm4 0.690(6) .
Sm3 Sm4 0.838(6) 6_565
Sm3 Sm5 0.954(8) .
Sm3 Sm2 1.299(5) 6_565
Sm3 C16_2 2.276(12) 6_565
Sm3 C14_2 2.334(9) .
Sm3 C34_2 2.337(10) .
Sm3 C36_2 2.338(12) 6_565
Sm3 C15_2 2.346(9) .
Sm3 C15_2 2.378(9) 6_565
Sm4 Sm4 0.660(11) 6_565
Sm4 Sm3 0.838(6) 6_565
Sm4 Sm2 0.998(5) 6_565
Sm4 C35_2 2.183(10) .
Sm4 C36_2 2.263(11) 6_565
Sm4 C34_2 2.303(9) .
Sm4 C35_2 2.387(10) 6_565
Sm4 C36_2 2.438(11) .
Sm4 C45_1 2.541(7) 6_565
Sm4 C44_1 2.554(7) 6_565
Sm4 C16_2 2.556(12) 6_565
Sm5 Sm4 0.428(3) 6_565
Sm5 Sm2 0.598(4) 6_565
Sm5 Sm3 0.954(8) 6_565
Sm5 C35_2 2.295(10) .
Sm5 C35_2 2.295(10) 6_565
Sm5 C36_2 2.425(11) .
Sm5 C36_2 2.425(12) 6_565
Sm5 C58_2 2.561(11) 6_565
Sm5 C58_2 2.561(11) .
Sm5 C46_1 2.570(8) 6_565
Sm6 Sm1 0.774(9) 6_565
Sm6 Sm6 1.989(18) 6_565
Sm6 C56_1 2.524(11) .
Sm6 C15_1 2.551(10) 6_565
Sm6 C14_1 2.558(11) 6_565
Sm6 C23_2 2.560(17) 6_565
Sm6 C57_1 2.605(18) .
Sm6 C33_1 2.635(11) .
Sm6 C44_2 2.661(18) 6_565
Sm6 C2_1 2.689(11) 6_565
Sm6 C3_1 2.702(14) 6_565
C1_1 C2_1 1.427(13) .
C1_1 C6_1 1.459(13) .
C1_1 C9_1 1.493(14) .
C1_1 Sm6 3.039(19) 6_565
C2_1 C12_1 1.362(10) .
C2_1 C3_1 1.463(13) .
C2_1 Sm6 2.689(11) 6_565
C3_1 C4_1 1.460(12) .
C3_1 C15_1 1.489(11) .
C3_1 Sm6 2.701(14) 6_565
C4_1 C5_1 1.447(11) .
C4_1 C17_1 1.505(14) .
C4_1 Sm6 3.026(12) 6_565
C5_1 C20_1 1.366(11) .
C5_1 C6_1 1.452(12) .
C6_1 C7_1 1.473(11) .
C7_1 C22_1 1.480(9) .
C7_1 C8_1 1.510(9) .
C9_1 C8_1 1.487(9) .
C9_1 C10_1 1.529(10) .
C10_1 C27_1 1.412(10) .
C10_1 C11_1 1.478(11) .
C11_1 C12_1 1.419(11) .
C11_1 C30_1 1.449(11) .
C12_1 C13_1 1.492(12) .
C12_1 Sm6 2.759(10) 6_565
C13_1 C14_1 1.357(11) .
C13_1 C31_1 1.470(11) .
C13_1 Sm6 2.733(11) 6_565
C14_1 C34_1 1.431(10) .
C14_1 C15_1 1.462(9) .
C14_1 Sm6 2.558(11) 6_565
C15_1 C16_1 1.501(9) .
C15_1 Sm6 2.551(10) 6_565
C16_1 C36_1 1.344(15) .
C16_1 C17_1 1.498(10) .
C16_1 Sm6 3.019(10) 6_565
C17_1 C18_1 1.505(11) .
C18_1 C38_1 1.382(10) .
C18_1 C19_1 1.474(11) .
C19_1 C41_1 1.442(11) .
C19_1 C20_1 1.445(12) .
C20_1 C21_1 1.518(12) .
C21_1 C22_1 1.349(11) .
C21_1 C42_1 1.467(9) .
C22_1 C23_1 1.454(10) .
C22_1 Sm2 2.911(8) 6_565
C22_1 Sm4 3.042(8) 6_565
C23_1 C24_1 1.451(12) .
C23_1 C44_1 1.489(12) .
C23_1 Sm2 2.500(15) 6_565
C23_1 Sm4 2.602(15) 6_565
C23_1 Sm3 2.895(15) 6_565
C24_1 C47_1 1.346(11) .
C24_1 C25_1 1.443(13) .
C24_1 Sm2 2.430(8) 6_565
C24_1 Sm4 2.697(10) 6_565
C25_1 C8_1 1.318(13) .
C25_1 C26_1 1.428(11) .
C25_1 Sm2 2.763(9) 6_565
C26_1 C49_1 1.343(12) .
C26_1 C27_1 1.502(10) .
C27_1 C28_1 1.432(12) .
C28_1 C29_1 1.350(10) .
C28_1 C50_1 1.489(14) .
C29_1 C30_1 1.408(10) .
C29_1 C53_1 1.468(10) .
C30_1 C31_1 1.437(10) .
C31_1 C32_1 1.354(13) .
C32_1 C54_1 1.421(9) .
C32_1 C33_1 1.434(11) .
C33_1 C56_1 1.266(14) .
C33_1 C34_1 1.503(11) .
C34_1 C35_1 1.448(11) .
C34_1 Sm6 3.026(11) 6_565
C35_1 C58_1 1.338(10) .
C35_1 C36_1 1.471(13) .
C36_1 C37_1 1.425(9) .
C37_1 C60_1 1.351(12) .
C37_1 C38_1 1.485(10) .
C38_1 C39_1 1.442(12) .
C39_1 C40_1 1.348(10) .
C39_1 C61_1 1.495(16) .
C40_1 C41_1 1.441(10) .
C40_1 C64_1 1.469(9) .
C41_1 C42_1 1.444(11) .
C42_1 C43_1 1.349(12) .
C42_1 Sm3 2.922(8) 6_565
C43_1 C65_1 1.383(8) .
C43_1 C44_1 1.457(12) .
C43_1 Sm3 2.575(6) 6_565
C43_1 Sm4 2.896(7) 6_565
C44_1 C45_1 1.29(2) .
C44_1 Sm4 2.554(7) 6_565
C44_1 Sm3 2.585(7) 6_565
C44_1 Sm2 2.716(7) 6_565
C45_1 C46_1 1.355(14) .
C45_1 C66_1 1.561(14) .
C45_1 Sm4 2.541(7) 6_565
C45_1 Sm3 2.611(7) 6_565
C45_1 Sm2 2.768(8) 6_565
C46_1 C69_1 1.405(15) .
C46_1 C47_1 1.473(12) .
C46_1 Sm4 2.686(8) 6_565
C46_1 Sm2 2.776(7) 6_565
C46_1 Sm3 3.005(8) 6_565
C47_1 C48_1 1.446(13) .
C47_1 Sm2 2.616(7) 6_565
C47_1 Sm4 2.779(9) 6_565
C48_1 C49_1 1.338(12) .
C48_1 C70_1 1.350(16) .
C49_1 C50_1 1.499(10) .
C50_1 C51_1 1.328(13) .
C51_1 C52_1 1.436(13) .
C51_1 C71_1 1.524(14) .
C52_1 C73_1 1.377(11) .
C52_1 C53_1 1.397(11) .
C53_1 C54_1 1.378(10) .
C54_1 C55_1 1.447(11) .
C55_1 C74_1 1.366(12) .
C55_1 C56_1 1.556(12) .
C55_1 Sm1 2.897(6) 6_565
C56_1 C57_1 1.359(14) .
C56_1 Sm1 2.753(7) 6_565
C57_1 C76_1 1.394(16) .
C57_1 C58_1 1.481(13) .
C57_1 Sm1 2.500(16) 6_565
C58_1 C59_1 1.460(13) .
C58_1 Sm1 2.889(7) 6_565
C59_1 C60_1 1.335(13) .
C59_1 C77_1 1.350(16) .
C59_1 Sm1 2.988(17) 6_565
C60_1 C61_1 1.479(9) .
C61_1 C62_1 1.356(12) .
C62_1 C63_1 1.443(14) .
C62_1 C78_1 1.516(12) .
C63_1 C80_1 1.405(12) .
C63_1 C64_1 1.439(12) .
C64_1 C65_1 1.382(10) .
C64_1 Sm3 2.871(7) 6_565
C66_1 C67_1 1.382(12) .
C66_1 C65_1 1.456(11) .
C66_1 Sm3 2.540(7) 6_565
C66_1 Sm4 2.818(8) 6_565
C67_1 C68_1 1.456(12) .
C67_1 C80_1 1.457(12) .
C67_1 Sm3 2.834(9) 6_565
C68_1 C69_1 1.371(14) .
C68_1 C82_1 1.453(11) .
C69_1 C70_1 1.486(12) .
C69_1 Sm4 3.059(11) 6_565
C70_1 C71_1 1.376(12) .
C71_1 C8_1 1.560(10) 6_565
C73_1 C74_1 1.457(12) .
C73_1 C8_1 1.467(9) 6_565
C74_1 C75_1 1.465(12) .
C74_1 Sm1 2.738(11) 6_565
C75_1 C76_1 1.356(13) .
C75_1 C81_1 1.480(12) .
C75_1 Sm1 2.491(10) 6_565
C76_1 C77_1 1.486(10) .
C76_1 Sm1 2.513(7) 6_565
C77_1 C78_1 1.362(11) .
C77_1 Sm1 2.842(6) 6_565
C78_1 C79_1 1.570(11) .
C79_1 C81_1 1.306(10) .
C79_1 C80_1 1.499(11) .
C81_1 C82_1 1.488(13) .
C81_1 Sm1 2.821(9) 6_565
C82_1 C8_1 1.298(8) 6_565
C8_1 C82_1 1.298(8) 6_565
C8_1 C73_1 1.466(9) 6_565
C8_1 C61_2 1.491(13) .
C65_1 C64_1 1.382(10) 6_565
C65_1 C43_1 1.383(8) 6_565
C65_1 C66_1 1.457(11) 6_565
C1_2 C6_2 1.4471 .
C1_2 C2_2 1.4516 .
C1_2 C9_2 1.6048 .
C2_2 C12_2 1.3737 .
C2_2 C3_2 1.4474 .
C3_2 C4_2 1.4483 .
C3_2 C15_2 1.4838 .
C3_2 Sm3 2.975(10) 6_565
C4_2 C5_2 1.4651 .
C4_2 C17_2 1.6078 .
C4_2 Sm3 3.056(10) 6_565
C5_2 C20_2 1.3709 .
C5_2 C6_2 1.4424 .
C6_2 C7_2 1.4757 .
C7_2 C22_2 1.4685 .
C7_2 C8_2 1.4913 .
C8_2 C25_2 1.3330 .
C8_2 C9_2 1.4838 .
C9_2 C10_2 1.4384 .
C10_2 C27_2 1.3778 .
C10_2 C11_2 1.4503 .
C11_2 C12_2 1.4095 .
C11_2 C30_2 1.4424 .
C12_2 C13_2 1.4637 .
C13_2 C14_2 1.3713 .
C13_2 C31_2 1.4810 .
C14_2 C34_2 1.3975 .
C14_2 C15_2 1.4580 .
C14_2 Sm3 2.555(10) 6_565
C14_2 Sm4 3.039(11) 6_565
C15_2 C16_2 1.4834 .
C15_2 Sm3 2.378(9) 6_565
C15_2 Sm4 2.931(10) 6_565
C16_2 C36_2 1.3588 .
C16_2 C17_2 1.5051 .
C16_2 Sm3 2.276(10) 6_565
C16_2 Sm4 2.556(10) 6_565
C16_2 Sm2 2.880(10) 6_565
C17_2 C18_2 1.4379 .
C17_2 Sm3 2.850(11) 6_565
C18_2 C38_2 1.3662 .
C18_2 C19_2 1.4631 .
C19_2 C20_2 1.4350 .
C19_2 C41_2 1.4380 .
C20_2 C21_2 1.4730 .
C21_2 C22_2 1.3412 .
C21_2 C42_2 1.4816 .
C22_2 C23_2 1.3826 .
C22_2 Sm6 3.006(13) 6_565
C23_2 C24_2 1.4629 .
C23_2 C44_2 1.5343 .
C23_2 Sm6 2.560(12) 6_565
C24_2 C47_2 1.3408 .
C24_2 C25_2 1.4161 .
C24_2 Sm6 2.918(12) 6_565
C25_2 C26_2 1.4359 .
C26_2 C49_2 1.3430 .
C26_2 C27_2 1.4987 .
C27_2 C28_2 1.4072 .
C27_2 Sm1 3.033(10) 6_565
C28_2 C29_2 1.3370 .
C28_2 C50_2 1.4988 .
C28_2 Sm1 2.779(9) 6_565
C29_2 C30_2 1.4042 .
C29_2 C53_2 1.4718 .
C29_2 Sm1 2.718(9) 6_565
C30_2 C31_2 1.4370 .
C30_2 Sm1 3.024(10) 6_565
C31_2 C32_2 1.3931 .
C32_2 C54_2 1.4171 .
C32_2 C33_2 1.4463 .
C33_2 C56_2 1.2212 .
C33_2 C34_2 1.5365 .
C34_2 C35_2 1.4620 .
C34_2 Sm3 2.578(10) 6_565
C34_2 Sm4 2.757(10) 6_565
C35_2 C58_2 1.3390 .
C35_2 C36_2 1.4485 .
C35_2 Sm4 2.387(9) 6_565
C35_2 Sm3 2.523(10) 6_565
C35_2 Sm2 2.620(9) 6_565
C36_2 C37_2 1.4424 .
C36_2 Sm4 2.263(9) 6_565
C36_2 Sm3 2.338(10) 6_565
C36_2 Sm2 2.466(9) 6_565
C37_2 C60_2 1.3539 .
C37_2 C38_2 1.4892 .
C37_2 Sm2 2.498(10) 6_565
C37_2 Sm4 2.565(11) 6_565
C37_2 Sm3 2.912(11) 6_565
C38_2 C39_2 1.4134 .
C38_2 Sm2 2.770(11) 6_565
C38_2 Sm4 2.914(11) 6_565
C39_2 C40_2 1.3413 .
C39_2 C61_2 1.5055 .
C39_2 Sm2 3.038(11) 6_565
C40_2 C41_2 1.4382 .
C40_2 C64_2 1.4770 .
C41_2 C42_2 1.4401 .
C42_2 C43_2 1.3880 .
C43_2 C65_2 1.3840 .
C43_2 C44_2 1.4684 .
C43_2 Sm6 2.839(13) 6_565
C44_2 C45_2 1.3271 .
C44_2 Sm6 2.660(12) 6_565
C45_2 C46_2 1.3888 .
C45_2 C66_2 1.5546 .
C45_2 Sm6 2.722(12) 6_565
C46_2 C69_2 1.3890 .
C46_2 C47_2 1.4587 .
C46_2 Sm6 2.976(12) 6_565
C47_2 C48_2 1.3851 .
C47_2 Sm6 3.066(12) 6_565
C48_2 C70_2 1.3477 .
C48_2 C49_2 1.3942 .
C49_2 C50_2 1.4853 .
C50_2 C51_2 1.3558 .
C50_2 Sm1 2.928(10) 6_565
C51_2 C52_2 1.4024 .
C51_2 C71_2 1.5339 .
C51_2 Sm1 2.938(10) 6_565
C52_2 C53_2 1.4559 .
C52_2 C73_2 1.4585 .
C52_2 Sm1 2.818(10) 6_565
C53_2 C54_2 1.3826 .
C53_2 Sm1 2.747(9) 6_565
C54_2 C55_2 1.4843 .
C54_2 Sm1 3.046(11) 6_565
C55_2 C74_2 1.3694 .
C55_2 C56_2 1.5562 .
C56_2 C57_2 1.3900 .
C57_2 C76_2 1.3875 .
C57_2 C58_2 1.4657 .
C58_2 C59_2 1.3998 .
C58_2 Sm4 2.793(10) 6_565
C58_2 Sm2 2.823(10) 6_565
C59_2 C77_2 1.3544 .
C59_2 C60_2 1.3964 .
C59_2 Sm2 2.620(10) 6_565
C59_2 Sm4 2.818(11) 6_565
C60_2 C61_2 1.4616 .
C60_2 Sm2 2.648(10) 6_565
C60_2 Sm4 2.895(11) 6_565
C61_2 C62_2 1.3823 .
C61_2 Sm2 2.945(10) 6_565
C62_2 C63_2 1.4089 .
C62_2 C78_2 1.5273 .
C63_2 C64_2 1.4722 .
C63_2 C80_2 1.4731 .
C64_2 C65_2 1.3744 .
C65_2 C66_2 1.4962 .
C65_2 Sm6 2.975(13) 6_565
C66_2 C67_2 1.3882 .
C66_2 Sm6 2.900(12) 6_565
C67_2 C80_2 1.4081 .
C67_2 C68_2 1.4561 .
C68_2 C69_2 1.2851 .
C68_2 C82_2 1.6485 .
C69_2 C70_2 1.4454 .
C70_2 C71_2 1.3577 .
C71_2 C72_2 1.5396 .
C72_2 C82_2 1.3046 .
C72_2 C73_2 1.4573 .
C73_2 C74_2 1.3990 .
C74_2 C75_2 1.4608 .
C75_2 C76_2 1.2772 .
C75_2 C81_2 1.6520 .
C76_2 C77_2 1.4641 .
C77_2 C78_2 1.3519 .
C78_2 C79_2 1.5497 .
C79_2 C81_2 1.3104 .
C79_2 C80_2 1.4751 .
C81_2 C82_2 1.4507 .
Ni1 N2 1.956(2) .
Ni1 N3 1.957(2) .
Ni1 N1 1.9667(15) 6_565
Ni1 N1 1.9668(15) .
N1 C86 1.376(2) .
N1 C83 1.379(2) .
N2 C88 1.378(2) 6_565
N2 C88 1.378(2) .
N3 C91 1.379(2) 6_565
N3 C91 1.379(2) .
C83 C92 1.375(2) .
C83 C84 1.444(2) .
C84 C85 1.363(3) .
C84 C93 1.506(3) .
C85 C86 1.449(2) .
C85 C95 1.501(3) .
C86 C87 1.380(2) .
C87 C88 1.377(2) .
C87 H87 0.9500 .
C88 C89 1.450(2) .
C89 C89 1.358(4) 6_565
C89 C97 1.499(3) .
C90 C90 1.367(4) 6_565
C90 C91 1.444(2) .
C90 C99 1.497(2) .
C91 C92 1.376(2) .
C92 H92 0.9500 .
C93 C94 1.535(3) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 C96 1.533(3) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 C98 1.530(3) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 C100 1.530(3) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C101 C106 1.378(6) .
C101 C102 1.388(7) .
C101 H101 0.9500 .
C102 C103 1.385(5) .
C102 H102 0.9500 .
C103 C104 1.386(4) .
C103 H103 0.9500 .
C104 C105 1.385(5) .
C104 H104 0.9500 .
C105 C106 1.383(5) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 C108 1.332(11) .
C107 H107 0.9500 .
C108 C109 1.399(11) .
C108 H108 0.9500 .
C109 H109 0.9500 .
C110 C111 1.3900 .
C110 C115 1.3900 .
C110 H110 0.9500 .
C111 C112 1.3900 .
C111 H111 0.9500 .
C112 C113 1.3900 .
C112 H112 0.9500 .
C113 C114 1.3900 .
C113 H113 0.9500 .
C114 C115 1.3900 .
C114 H114 0.9500 .
C115 H115 0.9500 .
