#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008321.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_7008321
loop_
_publ_author_name
'Cui, Chunming'
'Shafir, Alexandr'
'Schmidt, Joseph A. R.'
'Oliver, Allen G.'
'Arnold, John'
_publ_section_title
;
 Synthesis and characterization of mono beta-diketiminatosamarium
 amides and hydrocarbyls.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1387
_journal_page_last               1393
_journal_paper_doi               10.1039/b501437a
_journal_year                    2005
_chemical_formula_moiety         '(C40 H96 N12 CL6 Al2 Sm2), 4.5(C7 H8)'
_chemical_formula_sum            'C155.5 H236 Al2 Cl6 N8 Sm4'
_chemical_formula_weight         3085.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.4430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0730(3)
_cell_length_b                   28.2943(3)
_cell_length_c                   34.5779(6)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.03
_cell_measurement_theta_min      1.17
_cell_volume                     15512.1(4)
_computing_cell_refinement       'Bruker SAINT v5.10'
_computing_data_collection       'Bruker SMART v5.052'
_computing_data_reduction        'Bruker SAINT v5.10'
_computing_molecular_graphics    SHELXTL-XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω/2θ-scans
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            69617
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.9218
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6404
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.078
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1605
_refine_ls_number_reflns         26328
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0381P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                17281
_reflns_number_total             26328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501437a.txt
_cod_data_source_block           NACSmClALMe4
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_original_formula_sum        'C155.50 H236 Al2 Cl6 N8 Sm4'
_cod_database_code               7008321
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.935245(16) 0.272171(9) 0.400136(9) 0.01784(7) Uani 1 1 d . . .
Sm2 Sm 0.730676(16) 0.286745(9) 0.445253(8) 0.01677(7) Uani 1 1 d . . .
Sm3 Sm 0.612828(16) 0.034412(9) 0.365989(8) 0.01661(7) Uani 1 1 d . . .
Sm4 Sm 0.725618(16) 0.063510(9) 0.277790(8) 0.01706(7) Uani 1 1 d . . .
Cl1 Cl 0.87598(8) 0.33871(5) 0.44780(5) 0.0303(4) Uani 1 1 d . . .
Cl2 Cl 0.85408(8) 0.21776(5) 0.44889(5) 0.0316(4) Uani 1 1 d . . .
Cl3 Cl 0.76508(8) 0.28061(5) 0.36912(4) 0.0292(3) Uani 1 1 d . . .
Cl4 Cl 0.62450(9) -0.00992(5) 0.29590(4) 0.0276(3) Uani 1 1 d . . .
Cl5 Cl 0.60525(9) 0.10915(5) 0.31336(4) 0.0297(4) Uani 1 1 d . . .
Cl6 Cl 0.77828(8) 0.05049(5) 0.35777(4) 0.0294(4) Uani 1 1 d . . .
Al1 Al 0.55000(10) 0.15483(6) 0.45276(5) 0.0214(4) Uani 1 1 d . . .
Al2 Al 0.95570(10) 0.17111(6) 0.29087(5) 0.0239(4) Uani 1 1 d . . .
N1 N 1.0330(3) 0.32589(15) 0.38114(13) 0.0246(11) Uani 1 1 d . . .
N2 N 1.0654(3) 0.23754(15) 0.42876(13) 0.0228(11) Uani 1 1 d . . .
N3 N 0.6036(3) 0.32873(14) 0.42308(13) 0.0197(10) Uani 1 1 d . . .
N4 N 0.6957(2) 0.31631(14) 0.50479(12) 0.0168(10) Uani 1 1 d . . .
N5 N 0.4873(2) -0.00435(14) 0.37512(12) 0.0186(10) Uani 1 1 d . . .
N6 N 0.6604(2) -0.01096(14) 0.42385(12) 0.0169(10) Uani 1 1 d . . .
N7 N 0.6754(2) 0.10465(14) 0.21798(13) 0.0177(10) Uani 1 1 d . . .
N8 N 0.7946(2) 0.02330(14) 0.23249(12) 0.0185(10) Uani 1 1 d . . .
C1 C 0.9447(3) 0.21495(19) 0.33640(17) 0.0226(13) Uani 1 1 d D . .
H101 H 0.947(3) 0.1951(15) 0.3597(9) 0.034 Uiso 1 1 d D . .
H102 H 0.992(2) 0.2375(13) 0.3409(15) 0.034 Uiso 1 1 d D . .
H103 H 0.8903(15) 0.2313(15) 0.3317(15) 0.034 Uiso 1 1 d D . .
C2 C 0.8574(3) 0.12524(19) 0.28739(17) 0.0223(13) Uani 1 1 d D . .
H201 H 0.874(3) 0.0965(10) 0.3024(13) 0.034 Uiso 1 1 d D . .
H202 H 0.842(3) 0.1171(17) 0.2596(4) 0.034 Uiso 1 1 d D . .
H203 H 0.810(2) 0.1398(15) 0.2972(14) 0.034 Uiso 1 1 d D . .
C3 C 0.9415(4) 0.2056(2) 0.24031(17) 0.0366(16) Uani 1 1 d . . .
H3A H 0.9876 0.2284 0.2407 0.055 Uiso 1 1 calc R . .
H3B H 0.8875 0.2225 0.2364 0.055 Uiso 1 1 calc R . .
H3C H 0.9422 0.1831 0.2188 0.055 Uiso 1 1 calc R . .
C4 C 1.0637(3) 0.1363(2) 0.30362(19) 0.0381(16) Uani 1 1 d . . .
H4A H 1.1108 0.1586 0.3053 0.057 Uiso 1 1 calc R . .
H4B H 1.0678 0.1130 0.2831 0.057 Uiso 1 1 calc R . .
H4C H 1.0660 0.1201 0.3288 0.057 Uiso 1 1 calc R . .
C5 C 0.6291(3) 0.21026(19) 0.44930(16) 0.0180(12) Uani 1 1 d D . .
H501 H 0.607(3) 0.2379(10) 0.4612(13) 0.027 Uiso 1 1 d D . .
H502 H 0.636(3) 0.2157(17) 0.4220(5) 0.027 Uiso 1 1 d D . .
H503 H 0.6828(16) 0.2002(16) 0.4647(12) 0.027 Uiso 1 1 d D . .
C6 C 0.5787(3) 0.10408(19) 0.41537(18) 0.0226(13) Uani 1 1 d D . .
H601 H 0.6385(9) 0.0996(17) 0.4139(15) 0.034 Uiso 1 1 d D . .
H602 H 0.554(3) 0.1120(17) 0.3884(5) 0.034 Uiso 1 1 d D . .
H603 H 0.557(3) 0.0739(9) 0.4237(15) 0.034 Uiso 1 1 d D . .
C7 C 0.4317(3) 0.1743(2) 0.43416(19) 0.0408(17) Uani 1 1 d . . .
H7A H 0.4156 0.1988 0.4516 0.061 Uiso 1 1 calc R . .
H7B H 0.3944 0.1469 0.4342 0.061 Uiso 1 1 calc R . .
H7C H 0.4267 0.1869 0.4075 0.061 Uiso 1 1 calc R . .
C8 C 0.5718(4) 0.1303(2) 0.50699(17) 0.0396(17) Uani 1 1 d . . .
H8A H 0.5580 0.1546 0.5250 0.059 Uiso 1 1 calc R . .
H8B H 0.6315 0.1217 0.5139 0.059 Uiso 1 1 calc R . .
H8C H 0.5368 0.1023 0.5089 0.059 Uiso 1 1 calc R . .
C9 C 1.2123(3) 0.2088(2) 0.4301(2) 0.0401(17) Uani 1 1 d . . .
H9A H 1.1967 0.1878 0.4503 0.060 Uiso 1 1 calc R . .
H9B H 1.2603 0.2284 0.4415 0.060 Uiso 1 1 calc R . .
H9C H 1.2278 0.1898 0.4087 0.060 Uiso 1 1 calc R . .
C10 C 1.1383(3) 0.24009(19) 0.41448(18) 0.0267(14) Uani 1 1 d . . .
C11 C 1.1518(3) 0.2723(2) 0.38542(18) 0.0321(15) Uani 1 1 d . . .
H11A H 1.1977 0.2648 0.3724 0.039 Uiso 1 1 calc R . .
C12 C 1.1092(4) 0.3134(2) 0.37262(17) 0.0287(14) Uani 1 1 d . . .
C13 C 1.1546(4) 0.3468(2) 0.3478(2) 0.0444(18) Uani 1 1 d . . .
H13A H 1.1196 0.3748 0.3406 0.067 Uiso 1 1 calc R . .
H13B H 1.1645 0.3304 0.3240 0.067 Uiso 1 1 calc R . .
H13C H 1.2088 0.3565 0.3631 0.067 Uiso 1 1 calc R . .
C14 C 1.0044(3) 0.37393(19) 0.37279(18) 0.0288(15) Uani 1 1 d . . .
C15 C 1.0372(4) 0.4107(2) 0.39839(18) 0.0331(16) Uani 1 1 d . . .
C16 C 1.0093(4) 0.4563(2) 0.3897(2) 0.0448(19) Uani 1 1 d . . .
H16A H 1.0306 0.4813 0.4067 0.054 Uiso 1 1 calc R . .
C17 C 0.9511(4) 0.4662(2) 0.3567(2) 0.0428(18) Uani 1 1 d . . .
H17A H 0.9333 0.4978 0.3509 0.051 Uiso 1 1 calc R . .
C18 C 0.9191(4) 0.4301(2) 0.3322(2) 0.0380(17) Uani 1 1 d . . .
H18A H 0.8789 0.4372 0.3096 0.046 Uiso 1 1 calc R . .
C19 C 0.9435(4) 0.38353(19) 0.33950(18) 0.0286(15) Uani 1 1 d . . .
C20 C 0.9060(3) 0.3449(2) 0.31129(17) 0.0295(15) Uani 1 1 d . . .
H20A H 0.9016 0.3160 0.3275 0.035 Uiso 1 1 calc R . .
C21 C 0.9652(4) 0.3322(2) 0.2818(2) 0.056(2) Uani 1 1 d . . .
H21A H 1.0216 0.3251 0.2961 0.084 Uiso 1 1 calc R . .
H21B H 0.9684 0.3589 0.2642 0.084 Uiso 1 1 calc R . .
H21C H 0.9430 0.3045 0.2665 0.084 Uiso 1 1 calc R . .
C22 C 0.8176(4) 0.3554(2) 0.2898(2) 0.0483(19) Uani 1 1 d . . .
H22A H 0.7809 0.3634 0.3089 0.072 Uiso 1 1 calc R . .
H22B H 0.7952 0.3275 0.2748 0.072 Uiso 1 1 calc R . .
H22C H 0.8197 0.3821 0.2719 0.072 Uiso 1 1 calc R . .
C23 C 1.1011(4) 0.4010(2) 0.43532(19) 0.0444(18) Uani 1 1 d . . .
H23A H 1.1117 0.3662 0.4374 0.053 Uiso 1 1 calc R . .
C24 C 1.1856(4) 0.4265(3) 0.4343(2) 0.072(3) Uani 1 1 d . . .
H24A H 1.2084 0.4167 0.4110 0.109 Uiso 1 1 calc R . .
H24B H 1.2258 0.4184 0.4579 0.109 Uiso 1 1 calc R . .
H24C H 1.1764 0.4608 0.4335 0.109 Uiso 1 1 calc R . .
C25 C 1.0671(4) 0.4176(2) 0.4720(2) 0.056(2) Uani 1 1 d . . .
H25A H 1.0138 0.4015 0.4735 0.084 Uiso 1 1 calc R . .
H25B H 1.0578 0.4518 0.4706 0.084 Uiso 1 1 calc R . .
H25C H 1.1082 0.4100 0.4954 0.084 Uiso 1 1 calc R . .
C26 C 1.0620(3) 0.2079(2) 0.46230(17) 0.0243(14) Uani 1 1 d . . .
C27 C 1.0544(3) 0.1578(2) 0.45857(17) 0.0265(14) Uani 1 1 d . . .
C28 C 1.0449(4) 0.1321(2) 0.49166(18) 0.0368(16) Uani 1 1 d . . .
H28A H 1.0403 0.0987 0.4900 0.044 Uiso 1 1 calc R . .
C29 C 1.0418(4) 0.1540(2) 0.52670(19) 0.0477(19) Uani 1 1 d . . .
H29A H 1.0345 0.1356 0.5489 0.057 Uiso 1 1 calc R . .
C30 C 1.0493(4) 0.2026(2) 0.53037(19) 0.0423(17) Uani 1 1 d . . .
H30A H 1.0478 0.2171 0.5550 0.051 Uiso 1 1 calc R . .
C31 C 1.0589(3) 0.2302(2) 0.49846(17) 0.0289(15) Uani 1 1 d . . .
C32 C 1.0537(3) 0.13167(18) 0.41980(17) 0.0248(14) Uani 1 1 d . . .
H32A H 1.0689 0.1547 0.4001 0.030 Uiso 1 1 calc R . .
C33 C 1.1181(4) 0.0912(2) 0.4239(2) 0.0433(18) Uani 1 1 d . . .
H33A H 1.1746 0.1038 0.4335 0.065 Uiso 1 1 calc R . .
H33B H 1.1176 0.0762 0.3983 0.065 Uiso 1 1 calc R . .
H33C H 1.1034 0.0678 0.4426 0.065 Uiso 1 1 calc R . .
C34 C 0.9655(3) 0.11178(19) 0.40419(17) 0.0305(15) Uani 1 1 d . . .
H34A H 0.9242 0.1376 0.4012 0.046 Uiso 1 1 calc R . .
H34B H 0.9502 0.0884 0.4227 0.046 Uiso 1 1 calc R . .
H34C H 0.9658 0.0968 0.3787 0.046 Uiso 1 1 calc R . .
C35 C 1.0690(3) 0.2829(2) 0.50275(18) 0.0304(15) Uani 1 1 d . . .
H35A H 1.0430 0.2974 0.4772 0.036 Uiso 1 1 calc R . .
C36 C 1.1630(3) 0.2966(2) 0.5100(2) 0.049(2) Uani 1 1 d . . .
H36A H 1.1907 0.2831 0.4894 0.074 Uiso 1 1 calc R . .
H36B H 1.1898 0.2843 0.5356 0.074 Uiso 1 1 calc R . .
H36C H 1.1683 0.3311 0.5099 0.074 Uiso 1 1 calc R . .
C37 C 1.0249(4) 0.3043(2) 0.53449(18) 0.0413(17) Uani 1 1 d . . .
H37A H 0.9648 0.2962 0.5292 0.062 Uiso 1 1 calc R . .
H37B H 1.0314 0.3387 0.5346 0.062 Uiso 1 1 calc R . .
H37C H 1.0501 0.2916 0.5601 0.062 Uiso 1 1 calc R . .
C38 C 0.4559(3) 0.3564(2) 0.42212(17) 0.0361(16) Uani 1 1 d . . .
H38A H 0.4575 0.3601 0.3941 0.054 Uiso 1 1 calc R . .
H38B H 0.4455 0.3872 0.4334 0.054 Uiso 1 1 calc R . .
H38C H 0.4106 0.3344 0.4257 0.054 Uiso 1 1 calc R . .
C39 C 0.5404(3) 0.33681(18) 0.44271(17) 0.0223(13) Uani 1 1 d . . .
C40 C 0.5467(3) 0.33012(18) 0.48320(16) 0.0244(14) Uani 1 1 d . . .
H40A H 0.4943 0.3294 0.4925 0.029 Uiso 1 1 calc R . .
C41 C 0.6170(3) 0.32433(18) 0.51183(16) 0.0210(13) Uani 1 1 d . . .
C42 C 0.6011(3) 0.3291(2) 0.55344(16) 0.0307(15) Uani 1 1 d . . .
H42A H 0.6542 0.3249 0.5716 0.046 Uiso 1 1 calc R . .
H42B H 0.5606 0.3050 0.5586 0.046 Uiso 1 1 calc R . .
H42C H 0.5781 0.3606 0.5572 0.046 Uiso 1 1 calc R . .
C43 C 0.7633(3) 0.31842(18) 0.53892(15) 0.0188(12) Uani 1 1 d . . .
C44 C 0.8059(3) 0.36145(18) 0.54728(17) 0.0234(13) Uani 1 1 d . . .
C45 C 0.8670(3) 0.3641(2) 0.58107(18) 0.0325(15) Uani 1 1 d . . .
H45A H 0.8963 0.3930 0.5873 0.039 Uiso 1 1 calc R . .
C46 C 0.8857(3) 0.3256(2) 0.60553(18) 0.0353(16) Uani 1 1 d . . .
H46A H 0.9270 0.3282 0.6285 0.042 Uiso 1 1 calc R . .
C47 C 0.8445(3) 0.2838(2) 0.59659(17) 0.0293(14) Uani 1 1 d . . .
H47A H 0.8579 0.2575 0.6135 0.035 Uiso 1 1 calc R . .
C48 C 0.7832(3) 0.27886(18) 0.56320(16) 0.0235(13) Uani 1 1 d . . .
C49 C 0.7384(3) 0.23157(19) 0.55617(16) 0.0264(14) Uani 1 1 d . . .
H49A H 0.6934 0.2347 0.5327 0.032 Uiso 1 1 calc R . .
C50 C 0.6965(4) 0.2159(2) 0.59145(18) 0.0419(17) Uani 1 1 d . . .
H50A H 0.6561 0.2401 0.5967 0.063 Uiso 1 1 calc R . .
H50B H 0.7399 0.2119 0.6147 0.063 Uiso 1 1 calc R . .
H50C H 0.6669 0.1859 0.5853 0.063 Uiso 1 1 calc R . .
C51 C 0.8000(4) 0.1933(2) 0.54777(19) 0.0412(17) Uani 1 1 d . . .
H51A H 0.8260 0.2027 0.5252 0.062 Uiso 1 1 calc R . .
H51B H 0.7696 0.1634 0.5420 0.062 Uiso 1 1 calc R . .
H51C H 0.8440 0.1892 0.5708 0.062 Uiso 1 1 calc R . .
C52 C 0.7862(4) 0.4048(2) 0.52175(19) 0.0351(16) Uani 1 1 d . . .
H52A H 0.7615 0.3936 0.4949 0.042 Uiso 1 1 calc R . .
C53 C 0.8633(4) 0.4353(2) 0.5178(2) 0.0496(19) Uani 1 1 d . . .
H53A H 0.9058 0.4158 0.5080 0.074 Uiso 1 1 calc R . .
H53B H 0.8872 0.4484 0.5435 0.074 Uiso 1 1 calc R . .
H53C H 0.8462 0.4612 0.4994 0.074 Uiso 1 1 calc R . .
C54 C 0.7201(4) 0.4357(2) 0.5364(3) 0.072(3) Uani 1 1 d . . .
H54A H 0.6702 0.4167 0.5385 0.108 Uiso 1 1 calc R . .
H54B H 0.7043 0.4617 0.5178 0.108 Uiso 1 1 calc R . .
H54C H 0.7435 0.4487 0.5621 0.108 Uiso 1 1 calc R . .
C55 C 0.5947(3) 0.34308(19) 0.38208(16) 0.0225(13) Uani 1 1 d . . .
C56 C 0.5498(3) 0.3148(2) 0.35232(17) 0.0260(14) Uani 1 1 d . . .
C57 C 0.5489(3) 0.3285(2) 0.31336(18) 0.0352(16) Uani 1 1 d . . .
H57A H 0.5201 0.3096 0.2926 0.042 Uiso 1 1 calc R . .
C58 C 0.5898(4) 0.3694(2) 0.30484(18) 0.0381(17) Uani 1 1 d . . .
H58A H 0.5881 0.3787 0.2783 0.046 Uiso 1 1 calc R . .
C59 C 0.6328(4) 0.3965(2) 0.3346(2) 0.0386(17) Uani 1 1 d . . .
H59A H 0.6606 0.4243 0.3281 0.046 Uiso 1 1 calc R . .
C60 C 0.6368(3) 0.38439(19) 0.37327(17) 0.0265(14) Uani 1 1 d . . .
C61 C 0.6843(3) 0.41464(19) 0.40543(19) 0.0339(16) Uani 1 1 d . . .
H61A H 0.7031 0.3931 0.4281 0.041 Uiso 1 1 calc R . .
C62 C 0.6275(4) 0.4514(2) 0.4196(2) 0.058(2) Uani 1 1 d . . .
H62A H 0.5772 0.4359 0.4263 0.087 Uiso 1 1 calc R . .
H62B H 0.6105 0.4747 0.3989 0.087 Uiso 1 1 calc R . .
H62C H 0.6580 0.4673 0.4429 0.087 Uiso 1 1 calc R . .
C63 C 0.7650(4) 0.4378(2) 0.3950(2) 0.054(2) Uani 1 1 d . . .
H63A H 0.8011 0.4134 0.3864 0.081 Uiso 1 1 calc R . .
H63B H 0.7955 0.4539 0.4182 0.081 Uiso 1 1 calc R . .
H63C H 0.7494 0.4608 0.3739 0.081 Uiso 1 1 calc R . .
C64 C 0.5032(3) 0.26935(19) 0.36016(17) 0.0278(14) Uani 1 1 d . . .
H64A H 0.5080 0.2656 0.3892 0.033 Uiso 1 1 calc R . .
C65 C 0.4088(3) 0.2714(2) 0.34276(19) 0.0405(17) Uani 1 1 d . . .
H65A H 0.3815 0.2419 0.3485 0.061 Uiso 1 1 calc R . .
H65B H 0.4023 0.2757 0.3143 0.061 Uiso 1 1 calc R . .
H65C H 0.3825 0.2980 0.3544 0.061 Uiso 1 1 calc R . .
C66 C 0.5424(3) 0.22583(19) 0.34437(17) 0.0330(15) Uani 1 1 d . . .
H66A H 0.5115 0.1975 0.3501 0.050 Uiso 1 1 calc R . .
H66B H 0.6015 0.2231 0.3569 0.050 Uiso 1 1 calc R . .
H66C H 0.5395 0.2289 0.3159 0.050 Uiso 1 1 calc R . .
C67 C 0.3753(3) -0.0235(2) 0.41474(17) 0.0315(15) Uani 1 1 d . . .
H67A H 0.3395 -0.0186 0.3893 0.047 Uiso 1 1 calc R . .
H67B H 0.3589 -0.0013 0.4339 0.047 Uiso 1 1 calc R . .
H67C H 0.3685 -0.0559 0.4236 0.047 Uiso 1 1 calc R . .
C68 C 0.4675(3) -0.01507(18) 0.41078(17) 0.0230(13) Uani 1 1 d . . .
C69 C 0.5252(3) -0.02136(18) 0.44473(16) 0.0227(13) Uani 1 1 d . . .
H69A H 0.5015 -0.0233 0.4681 0.027 Uiso 1 1 calc R . .
C70 C 0.6142(3) -0.02538(17) 0.45008(16) 0.0187(12) Uani 1 1 d . . .
C71 C 0.6530(3) -0.04850(19) 0.48836(16) 0.0280(14) Uani 1 1 d . . .
H71A H 0.7144 -0.0501 0.4899 0.042 Uiso 1 1 calc R . .
H71B H 0.6303 -0.0805 0.4896 0.042 Uiso 1 1 calc R . .
H71C H 0.6395 -0.0298 0.5104 0.042 Uiso 1 1 calc R . .
C72 C 0.7509(3) -0.01927(17) 0.43151(16) 0.0187(13) Uani 1 1 d . . .
C73 C 0.8043(3) 0.01017(18) 0.45775(15) 0.0193(13) Uani 1 1 d . . .
C74 C 0.8912(3) 0.00379(19) 0.46070(17) 0.0254(14) Uani 1 1 d . . .
H74A H 0.9286 0.0224 0.4787 0.030 Uiso 1 1 calc R . .
C75 C 0.9232(3) -0.02904(19) 0.43797(18) 0.0313(15) Uani 1 1 d . . .
H75A H 0.9826 -0.0324 0.4400 0.038 Uiso 1 1 calc R . .
C76 C 0.8704(3) -0.05741(19) 0.41214(18) 0.0297(15) Uani 1 1 d . . .
H76A H 0.8938 -0.0797 0.3964 0.036 Uiso 1 1 calc R . .
C77 C 0.7835(3) -0.05351(17) 0.40905(16) 0.0200(13) Uani 1 1 d . . .
C78 C 0.7255(3) -0.08627(18) 0.38174(16) 0.0232(13) Uani 1 1 d . . .
H78A H 0.6731 -0.0680 0.3717 0.028 Uiso 1 1 calc R . .
C79 C 0.7627(3) -0.1022(2) 0.34617(17) 0.0357(16) Uani 1 1 d . . .
H79A H 0.7224 -0.1228 0.3298 0.054 Uiso 1 1 calc R . .
H79B H 0.8151 -0.1196 0.3549 0.054 Uiso 1 1 calc R . .
H79C H 0.7745 -0.0745 0.3310 0.054 Uiso 1 1 calc R . .
C80 C 0.6992(4) -0.1285(2) 0.40409(19) 0.0430(17) Uani 1 1 d . . .
H80A H 0.6616 -0.1489 0.3861 0.065 Uiso 1 1 calc R . .
H80B H 0.6696 -0.1174 0.4250 0.065 Uiso 1 1 calc R . .
H80C H 0.7494 -0.1464 0.4156 0.065 Uiso 1 1 calc R . .
C81 C 0.7722(3) 0.04981(18) 0.48127(16) 0.0226(13) Uani 1 1 d . . .
H81A H 0.7092 0.0480 0.4769 0.027 Uiso 1 1 calc R . .
C82 C 0.8035(3) 0.0454(2) 0.52533(16) 0.0309(15) Uani 1 1 d . . .
H82A H 0.7871 0.0145 0.5345 0.046 Uiso 1 1 calc R . .
H82B H 0.7783 0.0704 0.5392 0.046 Uiso 1 1 calc R . .
H82C H 0.8650 0.0484 0.5306 0.046 Uiso 1 1 calc R . .
C83 C 0.7969(3) 0.09831(18) 0.46680(16) 0.0237(13) Uani 1 1 d . . .
H83A H 0.7763 0.1011 0.4386 0.036 Uiso 1 1 calc R . .
H83B H 0.8584 0.1015 0.4718 0.036 Uiso 1 1 calc R . .
H83C H 0.7717 0.1233 0.4808 0.036 Uiso 1 1 calc R . .
C84 C 0.4222(3) -0.01134(18) 0.34107(15) 0.0198(13) Uani 1 1 d . . .
C85 C 0.4189(3) -0.05624(19) 0.32270(16) 0.0223(13) Uani 1 1 d . . .
C86 C 0.3569(3) -0.0643(2) 0.29037(17) 0.0296(15) Uani 1 1 d . . .
H86A H 0.3535 -0.0943 0.2779 0.036 Uiso 1 1 calc R . .
C87 C 0.3000(3) -0.0294(2) 0.27613(18) 0.0341(16) Uani 1 1 d . . .
H87A H 0.2580 -0.0355 0.2540 0.041 Uiso 1 1 calc R . .
C88 C 0.3043(3) 0.0141(2) 0.29407(16) 0.0268(14) Uani 1 1 d . . .
H88A H 0.2646 0.0378 0.2842 0.032 Uiso 1 1 calc R . .
C89 C 0.3655(3) 0.02430(18) 0.32645(16) 0.0226(13) Uani 1 1 d . . .
C90 C 0.3647(3) 0.07320(19) 0.34507(17) 0.0287(15) Uani 1 1 d . . .
H90A H 0.4125 0.0748 0.3676 0.034 Uiso 1 1 calc R . .
C91 C 0.2816(4) 0.0822(2) 0.3612(2) 0.0447(18) Uani 1 1 d . . .
H91A H 0.2835 0.1136 0.3732 0.067 Uiso 1 1 calc R . .
H91B H 0.2750 0.0581 0.3808 0.067 Uiso 1 1 calc R . .
H91C H 0.2338 0.0805 0.3396 0.067 Uiso 1 1 calc R . .
C92 C 0.3767(4) 0.1125(2) 0.3165(2) 0.0425(18) Uani 1 1 d . . .
H92A H 0.4297 0.1074 0.3065 0.064 Uiso 1 1 calc R . .
H92B H 0.3788 0.1430 0.3299 0.064 Uiso 1 1 calc R . .
H92C H 0.3296 0.1123 0.2946 0.064 Uiso 1 1 calc R . .
C93 C 0.4788(3) -0.09626(19) 0.33865(17) 0.0268(14) Uani 1 1 d . . .
H93A H 0.5293 -0.0816 0.3550 0.032 Uiso 1 1 calc R . .
C94 C 0.4377(4) -0.1288(2) 0.3653(2) 0.0478(19) Uani 1 1 d . . .
H94A H 0.4774 -0.1539 0.3755 0.072 Uiso 1 1 calc R . .
H94B H 0.3867 -0.1429 0.3503 0.072 Uiso 1 1 calc R . .
H94C H 0.4227 -0.1105 0.3872 0.072 Uiso 1 1 calc R . .
C95 C 0.5096(4) -0.1251(2) 0.30671(18) 0.0349(16) Uani 1 1 d . . .
H95A H 0.5366 -0.1040 0.2899 0.052 Uiso 1 1 calc R . .
H95B H 0.4616 -0.1410 0.2909 0.052 Uiso 1 1 calc R . .
H95C H 0.5504 -0.1487 0.3187 0.052 Uiso 1 1 calc R . .
C96 C 0.8879(3) 0.01725(19) 0.18231(17) 0.0299(15) Uani 1 1 d . . .
H96A H 0.9066 -0.0114 0.1972 0.045 Uiso 1 1 calc R . .
H96B H 0.9359 0.0387 0.1827 0.045 Uiso 1 1 calc R . .
H96C H 0.8653 0.0087 0.1552 0.045 Uiso 1 1 calc R . .
C97 C 0.8201(3) 0.04147(18) 0.20064(16) 0.0212(13) Uani 1 1 d . . .
C98 C 0.7871(3) 0.08247(18) 0.18218(16) 0.0228(13) Uani 1 1 d . . .
H98A H 0.8182 0.0948 0.1633 0.027 Uiso 1 1 calc R . .
C99 C 0.7143(3) 0.10917(18) 0.18683(16) 0.0212(13) Uani 1 1 d . . .
C100 C 0.6818(3) 0.1418(2) 0.15344(16) 0.0317(15) Uani 1 1 d . . .
H10A H 0.6316 0.1583 0.1591 0.048 Uiso 1 1 calc R . .
H10B H 0.6670 0.1234 0.1293 0.048 Uiso 1 1 calc R . .
H10C H 0.7254 0.1649 0.1502 0.048 Uiso 1 1 calc R . .
C101 C 0.5976(3) 0.13107(18) 0.21851(15) 0.0198(13) Uani 1 1 d . . .
C102 C 0.5998(3) 0.17978(18) 0.22699(15) 0.0214(13) Uani 1 1 d . . .
C103 C 0.5240(3) 0.20160(19) 0.23072(16) 0.0284(14) Uani 1 1 d . . .
H10D H 0.5237 0.2346 0.2359 0.034 Uiso 1 1 calc R . .
C104 C 0.4490(4) 0.1768(2) 0.22712(17) 0.0320(15) Uani 1 1 d . . .
H10E H 0.3984 0.1925 0.2305 0.038 Uiso 1 1 calc R . .
C105 C 0.4476(3) 0.1296(2) 0.21869(17) 0.0280(14) Uani 1 1 d . . .
H10F H 0.3956 0.1130 0.2158 0.034 Uiso 1 1 calc R . .
C106 C 0.5217(3) 0.10501(19) 0.21418(16) 0.0226(13) Uani 1 1 d . . .
C107 C 0.5197(3) 0.05297(19) 0.20449(17) 0.0256(14) Uani 1 1 d . . .
H10G H 0.5746 0.0392 0.2174 0.031 Uiso 1 1 calc R . .
C108 C 0.5138(4) 0.0451(2) 0.16054(19) 0.0485(19) Uani 1 1 d . . .
H10H H 0.5133 0.0112 0.1550 0.073 Uiso 1 1 calc R . .
H10I H 0.5625 0.0597 0.1515 0.073 Uiso 1 1 calc R . .
H10J H 0.4618 0.0595 0.1468 0.073 Uiso 1 1 calc R . .
C109 C 0.4498(3) 0.0258(2) 0.2198(2) 0.0405(17) Uani 1 1 d . . .
H10K H 0.4529 -0.0077 0.2129 0.061 Uiso 1 1 calc R . .
H10L H 0.3948 0.0385 0.2080 0.061 Uiso 1 1 calc R . .
H10M H 0.4569 0.0290 0.2484 0.061 Uiso 1 1 calc R . .
C110 C 0.6806(3) 0.20904(18) 0.23330(16) 0.0254(14) Uani 1 1 d . . .
H11B H 0.7272 0.1882 0.2275 0.031 Uiso 1 1 calc R . .
C111 C 0.7037(3) 0.22512(19) 0.27600(16) 0.0303(15) Uani 1 1 d . . .
H11C H 0.7072 0.1975 0.2933 0.045 Uiso 1 1 calc R . .
H11D H 0.6603 0.2468 0.2824 0.045 Uiso 1 1 calc R . .
H11E H 0.7582 0.2414 0.2796 0.045 Uiso 1 1 calc R . .
C112 C 0.6757(4) 0.2516(2) 0.20542(19) 0.0408(17) Uani 1 1 d . . .
H11F H 0.6611 0.2406 0.1783 0.061 Uiso 1 1 calc R . .
H11G H 0.7305 0.2676 0.2089 0.061 Uiso 1 1 calc R . .
H11H H 0.6325 0.2736 0.2113 0.061 Uiso 1 1 calc R . .
C113 C 0.8187(3) -0.02510(18) 0.24347(16) 0.0211(13) Uani 1 1 d . . .
C114 C 0.8950(3) -0.03582(19) 0.26751(16) 0.0240(13) Uani 1 1 d . . .
C115 C 0.9125(4) -0.0831(2) 0.27737(18) 0.0313(15) Uani 1 1 d . . .
H11I H 0.9638 -0.0911 0.2939 0.038 Uiso 1 1 calc R . .
C116 C 0.8558(4) -0.1185(2) 0.26330(18) 0.0362(16) Uani 1 1 d . . .
H11J H 0.8684 -0.1505 0.2703 0.043 Uiso 1 1 calc R . .
C117 C 0.7815(4) -0.10742(19) 0.23931(17) 0.0283(14) Uani 1 1 d . . .
H11K H 0.7432 -0.1320 0.2299 0.034 Uiso 1 1 calc R . .
C118 C 0.7610(3) -0.06124(19) 0.22847(16) 0.0241(14) Uani 1 1 d . . .
C119 C 0.6796(3) -0.04979(19) 0.20067(17) 0.0256(14) Uani 1 1 d . . .
H11L H 0.6620 -0.0172 0.2071 0.031 Uiso 1 1 calc R . .
C120 C 0.6923(4) -0.0496(2) 0.15788(18) 0.0391(17) Uani 1 1 d . . .
H12A H 0.6390 -0.0418 0.1410 0.059 Uiso 1 1 calc R . .
H12B H 0.7111 -0.0810 0.1509 0.059 Uiso 1 1 calc R . .
H12C H 0.7350 -0.0261 0.1543 0.059 Uiso 1 1 calc R . .
C121 C 0.6068(4) -0.0836(2) 0.2052(2) 0.0463(18) Uani 1 1 d . . .
H12D H 0.5562 -0.0744 0.1869 0.069 Uiso 1 1 calc R . .
H12E H 0.5952 -0.0820 0.2321 0.069 Uiso 1 1 calc R . .
H12F H 0.6226 -0.1160 0.1994 0.069 Uiso 1 1 calc R . .
C122 C 0.9616(3) 0.0009(2) 0.28253(17) 0.0284(14) Uani 1 1 d . . .
H12G H 0.9417 0.0322 0.2713 0.034 Uiso 1 1 calc R . .
C123 C 0.9737(3) 0.0048(2) 0.32740(16) 0.0349(16) Uani 1 1 d . . .
H12H H 0.9196 0.0124 0.3355 0.052 Uiso 1 1 calc R . .
H12I H 1.0145 0.0298 0.3362 0.052 Uiso 1 1 calc R . .
H12J H 0.9947 -0.0253 0.3391 0.052 Uiso 1 1 calc R . .
C124 C 1.0468(3) -0.0101(2) 0.26958(19) 0.0380(17) Uani 1 1 d . . .
H12K H 1.0390 -0.0121 0.2409 0.057 Uiso 1 1 calc R . .
H12L H 1.0685 -0.0403 0.2810 0.057 Uiso 1 1 calc R . .
H12M H 1.0871 0.0151 0.2786 0.057 Uiso 1 1 calc R . .
C125 C 0.2309(6) 0.2388(3) 0.1702(3) 0.072(3) Uani 1 1 d . . .
C126 C 0.2906(4) 0.2709(2) 0.1868(3) 0.051(2) Uani 1 1 d . . .
H12N H 0.3255 0.2869 0.1713 0.062 Uiso 1 1 calc R . .
C127 C 0.2982(5) 0.2790(3) 0.2257(3) 0.065(2) Uani 1 1 d . . .
H12O H 0.3396 0.3012 0.2369 0.078 Uiso 1 1 calc R . .
C128 C 0.2493(7) 0.2570(4) 0.2511(3) 0.101(4) Uani 1 1 d . . .
H12P H 0.2563 0.2628 0.2785 0.121 Uiso 1 1 calc R . .
C129 C 0.1960(7) 0.2290(5) 0.2335(4) 0.123(5) Uani 1 1 d . . .
H12Q H 0.1595 0.2151 0.2492 0.148 Uiso 1 1 calc R . .
C130 C 0.1817(5) 0.2152(3) 0.1948(4) 0.099(4) Uani 1 1 d . . .
H13D H 0.1418 0.1915 0.1852 0.119 Uiso 1 1 calc R . .
C131 C 0.2190(6) 0.2302(3) 0.1295(3) 0.118(4) Uani 1 1 d . . .
H13E H 0.2585 0.2495 0.1175 0.177 Uiso 1 1 calc R . .
H13F H 0.1610 0.2384 0.1178 0.177 Uiso 1 1 calc R . .
H13G H 0.2291 0.1967 0.1248 0.177 Uiso 1 1 calc R . .
C132 C 0.9490(6) 0.1651(5) 0.6488(3) 0.117(5) Uani 1 1 d . . .
C133 C 0.9384(6) 0.1203(4) 0.6248(2) 0.080(3) Uani 1 1 d . . .
H13H H 0.9745 0.1110 0.6070 0.097 Uiso 1 1 calc R . .
C134 C 0.8682(8) 0.0940(5) 0.6320(3) 0.127(5) Uani 1 1 d . . .
H13J H 0.8602 0.0664 0.6162 0.152 Uiso 1 1 calc R . .
C135 C 0.8161(6) 0.0975(4) 0.6528(3) 0.103(4) Uani 1 1 d . . .
H13K H 0.7716 0.0759 0.6544 0.124 Uiso 1 1 calc R . .
C136 C 0.8336(7) 0.1419(4) 0.6760(3) 0.085(3) Uani 1 1 d . . .
H13L H 0.7969 0.1486 0.6942 0.102 Uiso 1 1 calc R . .
C137 C 0.8943(5) 0.1731(3) 0.6741(2) 0.063(2) Uani 1 1 d . . .
H13M H 0.8995 0.2005 0.6902 0.075 Uiso 1 1 calc R . .
C138 C 1.0148(6) 0.1938(5) 0.6465(3) 0.174(7) Uani 1 1 d . . .
H13N H 1.0133 0.2208 0.6642 0.261 Uiso 1 1 calc R . .
H13O H 1.0113 0.2052 0.6195 0.261 Uiso 1 1 calc R . .
H13P H 1.0676 0.1763 0.6541 0.261 Uiso 1 1 calc R . .
C139 C 0.3995(6) 0.2692(4) 0.5527(3) 0.086(3) Uani 1 1 d U . .
C140 C 0.4421(6) 0.2477(4) 0.5838(4) 0.110(3) Uani 1 1 d U . .
H14A H 0.4581 0.2156 0.5819 0.132 Uiso 1 1 calc R . .
C141 C 0.4615(6) 0.2688(4) 0.6152(3) 0.099(3) Uani 1 1 d U . .
H14B H 0.4937 0.2521 0.6364 0.119 Uiso 1 1 calc R . .
C142 C 0.4399(5) 0.3142(4) 0.6217(3) 0.081(2) Uani 1 1 d U . .
H14C H 0.4572 0.3282 0.6467 0.097 Uiso 1 1 calc R . .
C143 C 0.3926(5) 0.3401(3) 0.5918(3) 0.081(2) Uani 1 1 d U . .
H14D H 0.3743 0.3715 0.5954 0.097 Uiso 1 1 calc R . .
C144 C 0.3727(4) 0.3148(3) 0.5534(3) 0.075(2) Uani 1 1 d U . .
H14E H 0.3429 0.3297 0.5307 0.091 Uiso 1 1 calc R . .
C145 C 0.3886(8) 0.2361(5) 0.5215(4) 0.192(6) Uani 1 1 d U . .
H14G H 0.4152 0.2061 0.5307 0.288 Uiso 1 1 calc R . .
H14H H 0.4148 0.2483 0.4998 0.288 Uiso 1 1 calc R . .
H14I H 0.3283 0.2310 0.5124 0.288 Uiso 1 1 calc R . .
C146 C 0.8359(5) 0.5808(2) 0.3761(2) 0.0510(19) Uani 1 1 d . . .
C147 C 0.9118(5) 0.5972(2) 0.3690(3) 0.063(2) Uani 1 1 d . . .
H14J H 0.9530 0.6068 0.3904 0.076 Uiso 1 1 calc R . .
C148 C 0.9298(5) 0.6002(3) 0.3323(4) 0.075(3) Uani 1 1 d . . .
H14K H 0.9828 0.6123 0.3281 0.090 Uiso 1 1 calc R . .
C149 C 0.8711(6) 0.5857(3) 0.3012(3) 0.079(3) Uani 1 1 d . . .
H14L H 0.8833 0.5878 0.2752 0.095 Uiso 1 1 calc R . .
C150 C 0.7939(5) 0.5679(3) 0.3075(2) 0.065(2) Uani 1 1 d . . .
H15A H 0.7531 0.5573 0.2863 0.078 Uiso 1 1 calc R . .
C151 C 0.7786(4) 0.5662(3) 0.3446(2) 0.052(2) Uani 1 1 d . . .
H15B H 0.7257 0.5544 0.3491 0.062 Uiso 1 1 calc R . .
C152 C 0.8163(6) 0.5775(3) 0.4169(2) 0.097(3) Uani 1 1 d . . .
H15C H 0.8644 0.5893 0.4355 0.146 Uiso 1 1 calc R . .
H15D H 0.8054 0.5445 0.4229 0.146 Uiso 1 1 calc R . .
H15E H 0.7663 0.5966 0.4188 0.146 Uiso 1 1 calc R . .
C153 C 0.5405(10) 0.4839(6) 0.5554(5) 0.076(5) Uiso 0.50 1 d P . .
C154 C 0.5554(7) 0.5181(4) 0.5265(4) 0.110(4) Uiso 1 1 d . . .
C155 C 0.5684(10) 0.5551(5) 0.4900(5) 0.064(4) Uiso 0.50 1 d P . .
C156 C 0.5239(8) 0.5495(4) 0.4590(4) 0.129(4) Uiso 1 1 d . . .
C157 C 0.5207(10) 0.5167(5) 0.4968(6) 0.063(5) Uiso 0.50 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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'
Al Al 0.0645 0.0514 '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
_geom_angle_publ_flag
N1 Sm1 N2 78.48(15) . . ?
N1 Sm1 C1 91.67(15) . . ?
N2 Sm1 C1 86.02(16) . . ?
N1 Sm1 Cl2 158.89(12) . . ?
N2 Sm1 Cl2 89.29(11) . . ?
C1 Sm1 Cl2 104.71(12) . . ?
N1 Sm1 Cl1 92.14(11) . . ?
N2 Sm1 Cl1 113.43(11) . . ?
C1 Sm1 Cl1 160.55(12) . . ?
Cl2 Sm1 Cl1 76.88(4) . . ?
N1 Sm1 Cl3 119.73(11) . . ?
N2 Sm1 Cl3 160.11(11) . . ?
C1 Sm1 Cl3 85.52(12) . . ?
Cl2 Sm1 Cl3 75.53(4) . . ?
Cl1 Sm1 Cl3 76.03(4) . . ?
N1 Sm1 Sm2 133.66(10) . . ?
N2 Sm1 Sm2 128.48(10) . . ?
C1 Sm1 Sm2 122.97(11) . . ?
Cl2 Sm1 Sm2 45.48(3) . . ?
Cl1 Sm1 Sm2 45.02(3) . . ?
Cl3 Sm1 Sm2 45.72(3) . . ?
N1 Sm1 H101 106.2(8) . . ?
N2 Sm1 H101 75.1(9) . . ?
C1 Sm1 H101 20.76(12) . . ?
Cl2 Sm1 H101 86.8(6) . . ?
Cl1 Sm1 H101 161.2(10) . . ?
Cl3 Sm1 H101 91.1(11) . . ?
Sm2 Sm1 H101 116.3(10) . . ?
N1 Sm1 H102 71.7(4) . . ?
N2 Sm1 H102 76.9(10) . . ?
C1 Sm1 H102 20.80(13) . . ?
Cl2 Sm1 H102 122.5(6) . . ?
Cl1 Sm1 H102 159.2(9) . . ?
Cl3 Sm1 H102 100.3(8) . . ?
Sm2 Sm1 H102 142.5(5) . . ?
H101 Sm1 H102 35.7(9) . . ?
N4 Sm2 N3 77.92(14) . . ?
N4 Sm2 C5 90.37(15) . . ?
N3 Sm2 C5 85.60(15) . . ?
N4 Sm2 Cl1 95.99(10) . . ?
N3 Sm2 Cl1 115.05(10) . . ?
C5 Sm2 Cl1 159.23(11) . . ?
N4 Sm2 Cl2 118.58(10) . . ?
N3 Sm2 Cl2 159.54(11) . . ?
C5 Sm2 Cl2 82.46(11) . . ?
Cl1 Sm2 Cl2 77.13(4) . . ?
N4 Sm2 Cl3 162.67(10) . . ?
N3 Sm2 Cl3 91.12(11) . . ?
C5 Sm2 Cl3 102.27(12) . . ?
Cl1 Sm2 Cl3 76.35(4) . . ?
Cl2 Sm2 Cl3 75.35(4) . . ?
N4 Sm2 Sm1 136.21(9) . . ?
N3 Sm2 Sm1 131.46(10) . . ?
C5 Sm2 Sm1 119.29(11) . . ?
Cl1 Sm2 Sm1 45.51(3) . . ?
Cl2 Sm2 Sm1 45.32(3) . . ?
Cl3 Sm2 Sm1 45.65(3) . . ?
N4 Sm2 H501 72.5(6) . . ?
N3 Sm2 H501 71.4(9) . . ?
C5 Sm2 H501 21.04(12) . . ?
Cl1 Sm2 H501 165.8(10) . . ?
Cl2 Sm2 H501 100.7(6) . . ?
Cl3 Sm2 H501 117.0(8) . . ?
Sm1 Sm2 H501 140.31(18) . . ?
N4 Sm2 H502 109.5(5) . . ?
N3 Sm2 H502 81.7(11) . . ?
C5 Sm2 H502 21.04(12) . . ?
Cl1 Sm2 H502 152.3(8) . . ?
Cl2 Sm2 H502 81.2(11) . . ?
Cl3 Sm2 H502 81.7(3) . . ?
Sm1 Sm2 H502 106.8(8) . . ?
H501 Sm2 H502 37.1(8) . . ?
N5 Sm3 N6 78.58(14) . . ?
N5 Sm3 C6 89.30(15) . . ?
N6 Sm3 C6 86.20(16) . . ?
N5 Sm3 Cl6 161.66(10) . . ?
N6 Sm3 Cl6 89.62(10) . . ?
C6 Sm3 Cl6 104.03(12) . . ?
N5 Sm3 Cl4 95.10(11) . . ?
N6 Sm3 Cl4 115.55(10) . . ?
C6 Sm3 Cl4 158.25(13) . . ?
Cl6 Sm3 Cl4 77.23(4) . . ?
N5 Sm3 Cl5 119.61(10) . . ?
N6 Sm3 Cl5 158.22(10) . . ?
C6 Sm3 Cl5 82.42(13) . . ?
Cl6 Sm3 Cl5 75.31(4) . . ?
Cl4 Sm3 Cl5 76.88(4) . . ?
N5 Sm3 Sm4 136.25(10) . . ?
N6 Sm3 Sm4 130.06(9) . . ?
C6 Sm3 Sm4 120.49(12) . . ?
Cl6 Sm3 Sm4 45.72(3) . . ?
Cl4 Sm3 Sm4 45.54(3) . . ?
Cl5 Sm3 Sm4 45.61(3) . . ?
N5 Sm3 H601 108.0(6) . . ?
N6 Sm3 H601 81.1(11) . . ?
C6 Sm3 H601 21.04(16) . . ?
Cl6 Sm3 H601 83.6(3) . . ?
Cl4 Sm3 H601 154.2(10) . . ?
Cl5 Sm3 H601 81.7(12) . . ?
Sm4 Sm3 H601 108.7(9) . . ?
N5 Sm3 H602 89.4(11) . . ?
N6 Sm3 H602 106.9(3) . . ?
C6 Sm3 H602 21.11(12) . . ?
Cl6 Sm3 H602 107.6(11) . . ?
Cl4 Sm3 H602 137.4(2) . . ?
Cl5 Sm3 H602 64.3(6) . . ?
Sm4 Sm3 H602 107.4(8) . . ?
H601 Sm3 H602 35.6(9) . . ?
N5 Sm3 H603 71.7(7) . . ?
N6 Sm3 H603 71.9(9) . . ?
C6 Sm3 H603 21.08(13) . . ?
Cl6 Sm3 H603 118.2(9) . . ?
Cl4 Sm3 H603 163.8(11) . . ?
Cl5 Sm3 H603 101.1(5) . . ?
Sm4 Sm3 H603 141.56(18) . . ?
H601 Sm3 H603 36.4(9) . . ?
H602 Sm3 H603 36.8(8) . . ?
N8 Sm4 N7 77.83(14) . . ?
N8 Sm4 C2 87.10(15) . . ?
N7 Sm4 C2 86.49(16) . . ?
N8 Sm4 Cl4 98.38(10) . . ?
N7 Sm4 Cl4 115.61(10) . . ?
C2 Sm4 Cl4 157.86(13) . . ?
N8 Sm4 Cl5 163.31(10) . . ?
N7 Sm4 Cl5 89.76(10) . . ?
C2 Sm4 Cl5 103.42(12) . . ?
Cl4 Sm4 Cl5 76.79(4) . . ?
N8 Sm4 Cl6 119.85(10) . . ?
N7 Sm4 Cl6 158.08(10) . . ?
C2 Sm4 Cl6 81.95(13) . . ?
Cl4 Sm4 Cl6 76.71(4) . . ?
Cl5 Sm4 Cl6 75.02(4) . . ?
N8 Sm4 Sm3 138.70(10) . . ?
N7 Sm4 Sm3 130.29(9) . . ?
C2 Sm4 Sm3 119.61(12) . . ?
Cl4 Sm4 Sm3 45.34(3) . . ?
Cl5 Sm4 Sm3 45.69(3) . . ?
Cl6 Sm4 Sm3 45.25(3) . . ?
N8 Sm4 H201 83.3(11) . . ?
N7 Sm4 H201 105.8(5) . . ?
C2 Sm4 H201 21.06(12) . . ?
Cl4 Sm4 H201 138.0(3) . . ?
Cl5 Sm4 H201 111.1(11) . . ?
Cl6 Sm4 H201 66.7(8) . . ?
Sm3 Sm4 H201 110.1(10) . . ?
N8 Sm4 H202 71.4(8) . . ?
N7 Sm4 H202 69.9(7) . . ?
C2 Sm4 H202 21.08(12) . . ?
Cl4 Sm4 H202 167.6(11) . . ?
Cl5 Sm4 H202 115.0(10) . . ?
Cl6 Sm4 H202 101.9(4) . . ?
Sm3 Sm4 H202 140.4(3) . . ?
H201 Sm4 H202 36.2(9) . . ?
N8 Sm4 H203 107.1(4) . . ?
N7 Sm4 H203 84.6(12) . . ?
C2 Sm4 H203 21.07(12) . . ?
Cl4 Sm4 H203 150.6(9) . . ?
Cl5 Sm4 H203 82.4(2) . . ?
Cl6 Sm4 H203 78.0(11) . . ?
Sm3 Sm4 H203 105.4(8) . . ?
H201 Sm4 H203 36.1(9) . . ?
H202 Sm4 H203 36.5(9) . . ?
Sm2 Cl1 Sm1 89.47(4) . . ?
Sm1 Cl2 Sm2 89.19(4) . . ?
Sm1 Cl3 Sm2 88.62(4) . . ?
Sm3 Cl4 Sm4 89.12(4) . . ?
Sm4 Cl5 Sm3 88.70(4) . . ?
Sm3 Cl6 Sm4 89.03(4) . . ?
C8 Al1 C7 114.7(3) . . ?
C8 Al1 C6 109.3(3) . . ?
C7 Al1 C6 107.2(2) . . ?
C8 Al1 C5 108.1(2) . . ?
C7 Al1 C5 110.0(2) . . ?
C6 Al1 C5 107.3(2) . . ?
C4 Al2 C3 114.3(3) . . ?
C4 Al2 C2 109.9(2) . . ?
C3 Al2 C2 106.6(3) . . ?
C4 Al2 C1 108.4(3) . . ?
C3 Al2 C1 111.7(2) . . ?
C2 Al2 C1 105.6(2) . . ?
C12 N1 C14 118.0(4) . . ?
C12 N1 Sm1 124.2(3) . . ?
C14 N1 Sm1 117.2(3) . . ?
C10 N2 C26 118.5(4) . . ?
C10 N2 Sm1 125.8(4) . . ?
C26 N2 Sm1 115.4(3) . . ?
C39 N3 C55 119.1(4) . . ?
C39 N3 Sm2 127.5(4) . . ?
C55 N3 Sm2 113.2(3) . . ?
C41 N4 C43 116.2(4) . . ?
C41 N4 Sm2 125.4(3) . . ?
C43 N4 Sm2 117.6(3) . . ?
C68 N5 C84 117.4(4) . . ?
C68 N5 Sm3 123.9(3) . . ?
C84 N5 Sm3 118.1(3) . . ?
C70 N6 C72 118.7(4) . . ?
C70 N6 Sm3 126.7(3) . . ?
C72 N6 Sm3 114.3(3) . . ?
C99 N7 C101 118.4(4) . . ?
C99 N7 Sm4 127.3(3) . . ?
C101 N7 Sm4 114.0(3) . . ?
C97 N8 C113 118.1(4) . . ?
C97 N8 Sm4 127.1(3) . . ?
C113 N8 Sm4 114.5(3) . . ?
Al2 C1 Sm1 177.5(3) . . ?
Al2 C1 H101 107(3) . . ?
Sm1 C1 H101 71(3) . . ?
Al2 C1 H102 111(3) . . ?
Sm1 C1 H102 68(3) . . ?
H101 C1 H102 109(4) . . ?
Al2 C1 H103 110(3) . . ?
Sm1 C1 H103 72(3) . . ?
H101 C1 H103 109(4) . . ?
H102 C1 H103 111(4) . . ?
Al2 C2 Sm4 176.4(3) . . ?
Al2 C2 H201 111(3) . . ?
Sm4 C2 H201 71(3) . . ?
Al2 C2 H202 106(3) . . ?
Sm4 C2 H202 70(3) . . ?
H201 C2 H202 109(4) . . ?
Al2 C2 H203 111(3) . . ?
Sm4 C2 H203 71(3) . . ?
H201 C2 H203 109(4) . . ?
H202 C2 H203 111(4) . . ?
Al2 C3 H3A 109.5 . . ?
Al2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Al2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Al2 C4 H4A 109.5 . . ?
Al2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Al2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Al1 C5 Sm2 177.9(3) . . ?
Al1 C5 H501 108(3) . . ?
Sm2 C5 H501 70(3) . . ?
Al1 C5 H502 110(3) . . ?
Sm2 C5 H502 70(3) . . ?
H501 C5 H502 113(4) . . ?
Al1 C5 H503 104(3) . . ?
Sm2 C5 H503 77(3) . . ?
H501 C5 H503 111(4) . . ?
H502 C5 H503 110(4) . . ?
Al1 C6 Sm3 178.1(3) . . ?
Al1 C6 H601 117(3) . . ?
Sm3 C6 H601 65(3) . . ?
Al1 C6 H602 110(3) . . ?
Sm3 C6 H602 70(3) . . ?
H601 C6 H602 103(4) . . ?
Al1 C6 H603 108(3) . . ?
Sm3 C6 H603 71(3) . . ?
H601 C6 H603 107(4) . . ?
H602 C6 H603 112(4) . . ?
Al1 C7 H7A 109.5 . . ?
Al1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Al1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Al1 C8 H8A 109.5 . . ?
Al1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Al1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 123.0(5) . . ?
N2 C10 C9 121.2(5) . . ?
C11 C10 C9 115.7(5) . . ?
C12 C11 C10 130.5(5) . . ?
C12 C11 H11A 114.7 . . ?
C10 C11 H11A 114.7 . . ?
N1 C12 C11 124.6(5) . . ?
N1 C12 C13 119.4(5) . . ?
C11 C12 C13 116.0(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.6(5) . . ?
C19 C14 N1 119.9(5) . . ?
C15 C14 N1 119.5(6) . . ?
C16 C15 C14 118.4(6) . . ?
C16 C15 C23 119.9(6) . . ?
C14 C15 C23 121.6(6) . . ?
C17 C16 C15 121.4(6) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C18 C17 C16 119.5(6) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C17 C18 C19 122.0(6) . . ?
C17 C18 H18A 119.0 . . ?
C19 C18 H18A 119.0 . . ?
C18 C19 C14 118.0(6) . . ?
C18 C19 C20 119.7(6) . . ?
C14 C19 C20 122.2(5) . . ?
C22 C20 C19 114.3(5) . . ?
C22 C20 C21 110.5(5) . . ?
C19 C20 C21 111.6(5) . . ?
C22 C20 H20A 106.7 . . ?
C19 C20 H20A 106.7 . . ?
C21 C20 H20A 106.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 C25 110.9(6) . . ?
C15 C23 C24 111.8(5) . . ?
C25 C23 C24 108.0(5) . . ?
C15 C23 H23A 108.7 . . ?
C25 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 120.7(6) . . ?
C31 C26 N2 117.7(5) . . ?
C27 C26 N2 121.4(5) . . ?
C28 C27 C26 117.8(6) . . ?
C28 C27 C32 118.9(5) . . ?
C26 C27 C32 123.2(5) . . ?
C29 C28 C27 121.2(6) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C28 C29 C30 121.0(6) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C30 C31 C26 118.7(6) . . ?
C30 C31 C35 120.4(6) . . ?
C26 C31 C35 120.9(6) . . ?
C27 C32 C33 111.8(5) . . ?
C27 C32 C34 111.0(4) . . ?
C33 C32 C34 109.2(5) . . ?
C27 C32 H32A 108.2 . . ?
C33 C32 H32A 108.2 . . ?
C34 C32 H32A 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 114.1(5) . . ?
C31 C35 C36 110.6(5) . . ?
C37 C35 C36 110.0(5) . . ?
C31 C35 H35A 107.3 . . ?
C37 C35 H35A 107.3 . . ?
C36 C35 H35A 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 C40 123.4(5) . . ?
N3 C39 C38 121.2(5) . . ?
C40 C39 C38 115.3(5) . . ?
C41 C40 C39 130.3(5) . . ?
C41 C40 H40A 114.8 . . ?
C39 C40 H40A 114.8 . . ?
N4 C41 C40 124.9(5) . . ?
N4 C41 C42 120.0(5) . . ?
C40 C41 C42 115.1(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 120.8(5) . . ?
C44 C43 N4 118.2(5) . . ?
C48 C43 N4 120.9(4) . . ?
C45 C44 C43 118.1(5) . . ?
C45 C44 C52 119.7(5) . . ?
C43 C44 C52 122.2(5) . . ?
C46 C45 C44 121.4(5) . . ?
C46 C45 H45A 119.3 . . ?
C44 C45 H45A 119.3 . . ?
C47 C46 C45 119.7(6) . . ?
C47 C46 H46A 120.1 . . ?
C45 C46 H46A 120.1 . . ?
C46 C47 C48 121.6(6) . . ?
C46 C47 H47A 119.2 . . ?
C48 C47 H47A 119.2 . . ?
C47 C48 C43 118.3(5) . . ?
C47 C48 C49 118.2(5) . . ?
C43 C48 C49 123.4(5) . . ?
C48 C49 C51 110.5(5) . . ?
C48 C49 C50 112.4(5) . . ?
C51 C49 C50 109.0(5) . . ?
C48 C49 H49A 108.3 . . ?
C51 C49 H49A 108.3 . . ?
C50 C49 H49A 108.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C44 C52 C54 111.3(5) . . ?
C44 C52 C53 114.4(5) . . ?
C54 C52 C53 108.8(5) . . ?
C44 C52 H52A 107.4 . . ?
C54 C52 H52A 107.4 . . ?
C53 C52 H52A 107.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 121.4(5) . . ?
C56 C55 N3 120.6(5) . . ?
C60 C55 N3 117.9(5) . . ?
C57 C56 C55 118.0(5) . . ?
C57 C56 C64 118.3(5) . . ?
C55 C56 C64 123.7(5) . . ?
C58 C57 C56 120.3(6) . . ?
C58 C57 H57A 119.8 . . ?
C56 C57 H57A 119.8 . . ?
C59 C58 C57 120.3(6) . . ?
C59 C58 H58A 119.8 . . ?
C57 C58 H58A 119.8 . . ?
C60 C59 C58 121.8(6) . . ?
C60 C59 H59A 119.1 . . ?
C58 C59 H59A 119.1 . . ?
C59 C60 C55 118.1(6) . . ?
C59 C60 C61 121.0(6) . . ?
C55 C60 C61 121.0(5) . . ?
C60 C61 C62 111.6(5) . . ?
C60 C61 C63 114.3(5) . . ?
C62 C61 C63 110.9(5) . . ?
C60 C61 H61A 106.5 . . ?
C62 C61 H61A 106.5 . . ?
C63 C61 H61A 106.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C66 C64 C56 111.8(4) . . ?
C66 C64 C65 109.3(5) . . ?
C56 C64 C65 112.2(5) . . ?
C66 C64 H64A 107.8 . . ?
C56 C64 H64A 107.8 . . ?
C65 C64 H64A 107.8 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N5 C68 C69 125.1(5) . . ?
N5 C68 C67 119.4(5) . . ?
C69 C68 C67 115.4(5) . . ?
C68 C69 C70 130.1(5) . . ?
C68 C69 H69A 115.0 . . ?
C70 C69 H69A 115.0 . . ?
N6 C70 C69 123.5(5) . . ?
N6 C70 C71 122.2(5) . . ?
C69 C70 C71 114.3(5) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C77 C72 C73 121.5(5) . . ?
C77 C72 N6 117.8(5) . . ?
C73 C72 N6 120.4(4) . . ?
C74 C73 C72 117.7(5) . . ?
C74 C73 C81 118.6(5) . . ?
C72 C73 C81 123.6(4) . . ?
C75 C74 C73 120.8(5) . . ?
C75 C74 H74A 119.6 . . ?
C73 C74 H74A 119.6 . . ?
C74 C75 C76 121.0(5) . . ?
C74 C75 H75A 119.5 . . ?
C76 C75 H75A 119.5 . . ?
C75 C76 C77 120.5(5) . . ?
C75 C76 H76A 119.8 . . ?
C77 C76 H76A 119.8 . . ?
C76 C77 C72 118.5(5) . . ?
C76 C77 C78 120.3(5) . . ?
C72 C77 C78 121.2(4) . . ?
C80 C78 C79 110.9(5) . . ?
C80 C78 C77 110.8(5) . . ?
C79 C78 C77 113.5(4) . . ?
C80 C78 H78A 107.1 . . ?
C79 C78 H78A 107.1 . . ?
C77 C78 H78A 107.1 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C73 C81 C82 112.8(4) . . ?
C73 C81 C83 110.9(4) . . ?
C82 C81 C83 109.7(4) . . ?
C73 C81 H81A 107.8 . . ?
C82 C81 H81A 107.8 . . ?
C83 C81 H81A 107.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C89 C84 C85 120.7(5) . . ?
C89 C84 N5 122.3(5) . . ?
C85 C84 N5 117.0(5) . . ?
C86 C85 C84 118.5(5) . . ?
C86 C85 C93 119.6(5) . . ?
C84 C85 C93 121.8(5) . . ?
C87 C86 C85 121.0(5) . . ?
C87 C86 H86A 119.5 . . ?
C85 C86 H86A 119.5 . . ?
C88 C87 C86 119.9(5) . . ?
C88 C87 H87A 120.1 . . ?
C86 C87 H87A 120.1 . . ?
C87 C88 C89 121.6(5) . . ?
C87 C88 H88A 119.2 . . ?
C89 C88 H88A 119.2 . . ?
C88 C89 C84 118.3(5) . . ?
C88 C89 C90 118.2(5) . . ?
C84 C89 C90 123.5(5) . . ?
C92 C90 C89 112.2(5) . . ?
C92 C90 C91 108.8(5) . . ?
C89 C90 C91 111.6(5) . . ?
C92 C90 H90A 108.1 . . ?
C89 C90 H90A 108.1 . . ?
C91 C90 H90A 108.1 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C95 C93 C94 109.9(5) . . ?
C95 C93 C85 113.3(5) . . ?
C94 C93 C85 110.8(5) . . ?
C95 C93 H93A 107.5 . . ?
C94 C93 H93A 107.5 . . ?
C85 C93 H93A 107.5 . . ?
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 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C97 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N8 C97 C98 123.6(5) . . ?
N8 C97 C96 120.7(5) . . ?
C98 C97 C96 115.7(5) . . ?
C97 C98 C99 130.6(5) . . ?
C97 C98 H98A 114.7 . . ?
C99 C98 H98A 114.7 . . ?
N7 C99 C98 122.8(5) . . ?
N7 C99 C100 121.8(5) . . ?
C98 C99 C100 115.3(5) . . ?
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 . . ?
C102 C101 C106 121.6(5) . . ?
C102 C101 N7 120.8(4) . . ?
C106 C101 N7 117.3(4) . . ?
C103 C102 C101 117.5(5) . . ?
C103 C102 C110 119.0(5) . . ?
C101 C102 C110 123.5(5) . . ?
C104 C103 C102 122.0(5) . . ?
C104 C103 H10D 119.0 . . ?
C102 C103 H10D 119.0 . . ?
C105 C104 C103 119.9(5) . . ?
C105 C104 H10E 120.1 . . ?
C103 C104 H10E 120.1 . . ?
C104 C105 C106 121.5(5) . . ?
C104 C105 H10F 119.2 . . ?
C106 C105 H10F 119.2 . . ?
C105 C106 C101 117.4(5) . . ?
C105 C106 C107 121.3(5) . . ?
C101 C106 C107 121.3(5) . . ?
C106 C107 C108 111.0(5) . . ?
C106 C107 C109 113.9(5) . . ?
C108 C107 C109 110.2(5) . . ?
C106 C107 H10G 107.1 . . ?
C108 C107 H10G 107.1 . . ?
C109 C107 H10G 107.1 . . ?
C107 C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C107 C108 H10J 109.5 . . ?
H10H C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C107 C109 H10K 109.5 . . ?
C107 C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C107 C109 H10M 109.5 . . ?
H10K C109 H10M 109.5 . . ?
H10L C109 H10M 109.5 . . ?
C102 C110 C111 111.4(4) . . ?
C102 C110 C112 112.4(5) . . ?
C111 C110 C112 110.6(4) . . ?
C102 C110 H11B 107.4 . . ?
C111 C110 H11B 107.4 . . ?
C112 C110 H11B 107.4 . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
C110 C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C110 C112 H11H 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C114 C113 C118 121.2(5) . . ?
C114 C113 N8 122.0(5) . . ?
C118 C113 N8 116.9(5) . . ?
C113 C114 C115 118.3(5) . . ?
C113 C114 C122 123.7(5) . . ?
C115 C114 C122 117.9(5) . . ?
C116 C115 C114 120.8(5) . . ?
C116 C115 H11I 119.6 . . ?
C114 C115 H11I 119.6 . . ?
C117 C116 C115 120.1(5) . . ?
C117 C116 H11J 120.0 . . ?
C115 C116 H11J 120.0 . . ?
C116 C117 C118 121.6(5) . . ?
C116 C117 H11K 119.2 . . ?
C118 C117 H11K 119.2 . . ?
C117 C118 C113 118.0(5) . . ?
C117 C118 C119 120.8(5) . . ?
C113 C118 C119 121.2(5) . . ?
C118 C119 C120 112.0(4) . . ?
C118 C119 C121 113.1(5) . . ?
C120 C119 C121 108.9(5) . . ?
C118 C119 H11L 107.5 . . ?
C120 C119 H11L 107.5 . . ?
C121 C119 H11L 107.5 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C119 C121 H12D 109.5 . . ?
C119 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C119 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C114 C122 C123 111.1(5) . . ?
C114 C122 C124 111.9(5) . . ?
C123 C122 C124 109.7(5) . . ?
C114 C122 H12G 108.0 . . ?
C123 C122 H12G 108.0 . . ?
C124 C122 H12G 108.0 . . ?
C122 C123 H12H 109.5 . . ?
C122 C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C122 C123 H12J 109.5 . . ?
H12H C123 H12J 109.5 . . ?
H12I C123 H12J 109.5 . . ?
C122 C124 H12K 109.5 . . ?
C122 C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C122 C124 H12M 109.5 . . ?
H12K C124 H12M 109.5 . . ?
H12L C124 H12M 109.5 . . ?
C126 C125 C131 120.1(10) . . ?
C126 C125 C130 118.6(9) . . ?
C131 C125 C130 121.3(9) . . ?
C127 C126 C125 118.0(8) . . ?
C127 C126 H12N 121.0 . . ?
C125 C126 H12N 121.0 . . ?
C126 C127 C128 125.0(9) . . ?
C126 C127 H12O 117.5 . . ?
C128 C127 H12O 117.5 . . ?
C129 C128 C127 112.5(11) . . ?
C129 C128 H12P 123.7 . . ?
C127 C128 H12P 123.7 . . ?
C128 C129 C130 130.2(12) . . ?
C128 C129 H12Q 114.9 . . ?
C130 C129 H12Q 114.9 . . ?
C129 C130 C125 115.4(8) . . ?
C129 C130 H13D 122.3 . . ?
C125 C130 H13D 122.3 . . ?
C125 C131 H13E 109.5 . . ?
C125 C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C125 C131 H13G 109.5 . . ?
H13E C131 H13G 109.5 . . ?
H13F C131 H13G 109.5 . . ?
C138 C132 C137 122.4(15) . . ?
C138 C132 C133 119.5(11) . . ?
C137 C132 C133 117.9(11) . . ?
C134 C133 C132 111.6(8) . . ?
C134 C133 H13H 124.2 . . ?
C132 C133 H13H 124.2 . . ?
C135 C134 C133 136.4(15) . . ?
C135 C134 H13J 111.8 . . ?
C133 C134 H13J 111.8 . . ?
C134 C135 C136 107.7(13) . . ?
C134 C135 H13K 126.1 . . ?
C136 C135 H13K 126.1 . . ?
C137 C136 C135 127.6(10) . . ?
C137 C136 H13L 116.2 . . ?
C135 C136 H13L 116.2 . . ?
C136 C137 C132 118.7(11) . . ?
C136 C137 H13M 120.6 . . ?
C132 C137 H13M 120.6 . . ?
C132 C138 H13N 109.5 . . ?
C132 C138 H13O 109.5 . . ?
H13N C138 H13O 109.5 . . ?
C132 C138 H13P 109.5 . . ?
H13N C138 H13P 109.5 . . ?
H13O C138 H13P 109.5 . . ?
C140 C139 C144 122.8(11) . . ?
C140 C139 C145 107.4(13) . . ?
C144 C139 C145 129.8(13) . . ?
C141 C140 C139 121.1(14) . . ?
C141 C140 H14A 119.4 . . ?
C139 C140 H14A 119.4 . . ?
C140 C141 C142 124.6(13) . . ?
C140 C141 H14B 117.7 . . ?
C142 C141 H14B 117.7 . . ?
C141 C142 C143 120.0(10) . . ?
C141 C142 H14C 120.0 . . ?
C143 C142 H14C 120.0 . . ?
C142 C143 C144 114.7(9) . . ?
C142 C143 H14D 122.6 . . ?
C144 C143 H14D 122.6 . . ?
C139 C144 C143 116.7(9) . . ?
C139 C144 H14E 121.7 . . ?
C143 C144 H14E 121.7 . . ?
C139 C145 H14G 109.5 . . ?
C139 C145 H14H 109.5 . . ?
H14G C145 H14H 109.5 . . ?
C139 C145 H14I 109.5 . . ?
H14G C145 H14I 109.5 . . ?
H14H C145 H14I 109.5 . . ?
C147 C146 C151 117.5(7) . . ?
C147 C146 C152 121.6(8) . . ?
C151 C146 C152 120.8(7) . . ?
C148 C147 C146 121.9(8) . . ?
C148 C147 H14J 119.0 . . ?
C146 C147 H14J 119.0 . . ?
C147 C148 C149 119.5(8) . . ?
C147 C148 H14K 120.2 . . ?
C149 C148 H14K 120.2 . . ?
C148 C149 C150 120.0(8) . . ?
C148 C149 H14L 120.0 . . ?
C150 C149 H14L 120.0 . . ?
C151 C150 C149 118.2(8) . . ?
C151 C150 H15A 120.9 . . ?
C149 C150 H15A 120.9 . . ?
C150 C151 C146 122.9(7) . . ?
C150 C151 H15B 118.6 . . ?
C146 C151 H15B 118.6 . . ?
C146 C152 H15C 109.5 . . ?
C146 C152 H15D 109.5 . . ?
H15C C152 H15D 109.5 . . ?
C146 C152 H15E 109.5 . . ?
H15C C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C156 C153 C154 113.3(14) 3_666 . ?
C156 C153 C157 55.5(9) 3_666 3_666 ?
C154 C153 C157 57.9(8) . 3_666 ?
C157 C154 C153 120.9(15) . . ?
C157 C154 C157 45.6(14) . 3_666 ?
C153 C154 C157 75.3(10) . 3_666 ?
C157 C154 C155 54.5(10) . . ?
C153 C154 C155 175.3(13) . . ?
C157 C154 C155 100.1(12) 3_666 . ?
C156 C155 C157 77.3(13) . . ?
C156 C155 C154 117.5(14) . . ?
C157 C155 C154 40.2(9) . . ?
C155 C156 C153 133.7(15) . 3_666 ?
C155 C156 C157 56.3(11) . . ?
C153 C156 C157 77.5(11) 3_666 . ?
C154 C157 C157 94(2) . 3_666 ?
C154 C157 C155 85.3(14) . . ?
C157 C157 C155 179(3) 3_666 . ?
C154 C157 C156 131.7(15) . . ?
C157 C157 C156 134(2) 3_666 . ?
C155 C157 C156 46.4(9) . . ?
C154 C157 C154 134.4(14) . 3_666 ?
C157 C157 C154 40.5(13) 3_666 3_666 ?
C155 C157 C154 140.3(17) . 3_666 ?
C156 C157 C154 93.9(13) . 3_666 ?
C154 C157 C153 178.4(16) . 3_666 ?
C157 C157 C153 87.3(19) 3_666 3_666 ?
C155 C157 C153 93.5(14) . 3_666 ?
C156 C157 C153 47.1(8) . 3_666 ?
C154 C157 C153 46.8(8) 3_666 3_666 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N1 2.355(4) . ?
Sm1 N2 2.374(4) . ?
Sm1 C1 2.759(6) . ?
Sm1 Cl2 2.7633(14) . ?
Sm1 Cl1 2.7719(14) . ?
Sm1 Cl3 2.7795(13) . ?
Sm1 Sm2 3.8856(4) . ?
Sm1 H101 2.61(5) . ?
Sm1 H102 2.57(5) . ?
Sm2 N4 2.373(4) . ?
Sm2 N3 2.379(4) . ?
Sm2 C5 2.728(5) . ?
Sm2 Cl1 2.7489(13) . ?
Sm2 Cl2 2.7710(13) . ?
Sm2 Cl3 2.7829(14) . ?
Sm2 H501 2.56(5) . ?
Sm2 H502 2.57(5) . ?
Sm3 N5 2.362(4) . ?
Sm3 N6 2.394(4) . ?
Sm3 C6 2.722(6) . ?
Sm3 Cl6 2.7582(13) . ?
Sm3 Cl4 2.7624(14) . ?
Sm3 Cl5 2.7796(14) . ?
Sm3 Sm4 3.8832(4) . ?
Sm3 H601 2.47(5) . ?
Sm3 H602 2.56(5) . ?
Sm3 H603 2.57(5) . ?
Sm4 N8 2.355(4) . ?
Sm4 N7 2.395(4) . ?
Sm4 C2 2.723(5) . ?
Sm4 Cl4 2.7719(13) . ?
Sm4 Cl5 2.7756(13) . ?
Sm4 Cl6 2.7806(14) . ?
Sm4 H201 2.57(5) . ?
Sm4 H202 2.56(5) . ?
Sm4 H203 2.58(5) . ?
Al1 C8 1.976(6) . ?
Al1 C7 1.983(5) . ?
Al1 C6 2.035(6) . ?
Al1 C5 2.035(6) . ?
Al2 C4 1.982(6) . ?
Al2 C3 1.983(6) . ?
Al2 C2 2.033(6) . ?
Al2 C1 2.035(6) . ?
N1 C12 1.353(7) . ?
N1 C14 1.448(7) . ?
N2 C10 1.346(6) . ?
N2 C26 1.440(7) . ?
N3 C39 1.331(6) . ?
N3 C55 1.459(6) . ?
N4 C41 1.346(6) . ?
N4 C43 1.467(6) . ?
N5 C68 1.357(7) . ?
N5 C84 1.455(6) . ?
N6 C70 1.327(6) . ?
N6 C72 1.454(6) . ?
N7 C99 1.337(6) . ?
N7 C101 1.460(6) . ?
N8 C97 1.339(6) . ?
N8 C113 1.456(6) . ?
C1 H101 0.979(5) . ?
C1 H102 0.980(5) . ?
C1 H103 0.979(5) . ?
C2 H201 0.979(5) . ?
C2 H202 0.979(5) . ?
C2 H203 0.980(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H501 0.980(5) . ?
C5 H502 0.980(5) . ?
C5 H503 0.980(5) . ?
C6 H601 0.980(5) . ?
C6 H602 0.981(5) . ?
C6 H603 0.980(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.510(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.400(8) . ?
C11 C12 1.384(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.538(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.409(8) . ?
C14 C15 1.410(8) . ?
C15 C16 1.384(8) . ?
C15 C23 1.526(9) . ?
C16 C17 1.380(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.371(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.523(8) . ?
C20 C22 1.522(8) . ?
C20 C21 1.545(8) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.534(8) . ?
C23 C24 1.544(8) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.409(7) . ?
C26 C27 1.425(8) . ?
C27 C28 1.386(8) . ?
C27 C32 1.530(8) . ?
C28 C29 1.369(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.385(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.380(8) . ?
C30 H30A 0.9500 . ?
C31 C35 1.505(8) . ?
C32 C33 1.534(7) . ?
C32 C34 1.539(7) . ?
C32 H32A 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.525(7) . ?
C35 C36 1.540(7) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.529(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.400(7) . ?
C40 C41 1.385(7) . ?
C40 H40A 0.9500 . ?
C41 C42 1.508(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.404(7) . ?
C43 C48 1.404(7) . ?
C44 C45 1.400(8) . ?
C44 C52 1.513(8) . ?
C45 C46 1.381(8) . ?
C45 H45A 0.9500 . ?
C46 C47 1.365(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.397(7) . ?
C47 H47A 0.9500 . ?
C48 C49 1.520(7) . ?
C49 C51 1.527(7) . ?
C49 C50 1.552(7) . ?
C49 H49A 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.525(8) . ?
C52 C53 1.535(8) . ?
C52 H52A 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.406(8) . ?
C55 C60 1.408(7) . ?
C56 C57 1.399(8) . ?
C56 C64 1.534(7) . ?
C57 C58 1.386(8) . ?
C57 H57A 0.9500 . ?
C58 C59 1.375(8) . ?
C58 H58A 0.9500 . ?
C59 C60 1.372(8) . ?
C59 H59A 0.9500 . ?
C60 C61 1.508(8) . ?
C61 C62 1.518(8) . ?
C61 C63 1.547(8) . ?
C61 H61A 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C66 1.525(7) . ?
C64 C65 1.538(7) . ?
C64 H64A 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.529(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.383(7) . ?
C69 C70 1.416(7) . ?
C69 H69A 0.9500 . ?
C70 C71 1.516(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C77 1.396(7) . ?
C72 C73 1.413(7) . ?
C73 C74 1.395(7) . ?
C73 C81 1.524(7) . ?
C74 C75 1.371(7) . ?
C74 H74A 0.9500 . ?
C75 C76 1.383(8) . ?
C75 H75A 0.9500 . ?
C76 C77 1.389(7) . ?
C76 H76A 0.9500 . ?
C77 C78 1.527(7) . ?
C78 C80 1.520(7) . ?
C78 C79 1.522(7) . ?
C78 H78A 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.529(7) . ?
C81 C83 1.535(7) . ?
C81 H81A 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C89 1.397(7) . ?
C84 C85 1.418(7) . ?
C85 C86 1.389(7) . ?
C85 C93 1.529(7) . ?
C86 C87 1.380(7) . ?
C86 H86A 0.9500 . ?
C87 C88 1.376(7) . ?
C87 H87A 0.9500 . ?
C88 C89 1.394(7) . ?
C88 H88A 0.9500 . ?
C89 C90 1.527(7) . ?
C90 C92 1.521(8) . ?
C90 C91 1.550(7) . ?
C90 H90A 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C95 1.519(7) . ?
C93 C94 1.527(7) . ?
C93 H93A 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.512(7) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.387(7) . ?
C98 C99 1.424(7) . ?
C98 H98A 0.9500 . ?
C99 C100 1.503(7) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C102 1.408(7) . ?
C101 C106 1.412(7) . ?
C102 C103 1.391(7) . ?
C102 C110 1.526(7) . ?
C103 C104 1.383(7) . ?
C103 H10D 0.9500 . ?
C104 C105 1.365(7) . ?
C104 H10E 0.9500 . ?
C105 C106 1.409(7) . ?
C105 H10F 0.9500 . ?
C106 C107 1.509(7) . ?
C107 C108 1.523(8) . ?
C107 C109 1.526(7) . ?
C107 H10G 1.0000 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C109 H10M 0.9800 . ?
C110 C111 1.531(7) . ?
C110 C112 1.536(7) . ?
C110 H11B 1.0000 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C113 C114 1.397(7) . ?
C113 C118 1.420(7) . ?
C114 C115 1.398(7) . ?
C114 C122 1.521(7) . ?
C115 C116 1.388(8) . ?
C115 H11I 0.9500 . ?
C116 C117 1.375(8) . ?
C116 H11J 0.9500 . ?
C117 C118 1.384(7) . ?
C117 H11K 0.9500 . ?
C118 C119 1.526(7) . ?
C119 C120 1.527(8) . ?
C119 C121 1.540(7) . ?
C119 H11L 1.0000 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C123 1.536(7) . ?
C122 C124 1.540(7) . ?
C122 H12G 1.0000 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C123 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C124 H12M 0.9800 . ?
C125 C126 1.377(10) . ?
C125 C131 1.411(12) . ?
C125 C130 1.419(12) . ?
C126 C127 1.350(10) . ?
C126 H12N 0.9500 . ?
C127 C128 1.416(13) . ?
C127 H12O 0.9500 . ?
C128 C129 1.248(13) . ?
C128 H12P 0.9500 . ?
C129 C130 1.376(14) . ?
C129 H12Q 0.9500 . ?
C130 H13D 0.9500 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C132 C138 1.346(14) . ?
C132 C137 1.358(11) . ?
C132 C133 1.510(15) . ?
C133 C134 1.406(15) . ?
C133 H13H 0.9500 . ?
C134 C135 1.196(12) . ?
C134 H13J 0.9500 . ?
C135 C136 1.490(13) . ?
C135 H13K 0.9500 . ?
C136 C137 1.326(11) . ?
C136 H13L 0.9500 . ?
C137 H13M 0.9500 . ?
C138 H13N 0.9800 . ?
C138 H13O 0.9800 . ?
C138 H13P 0.9800 . ?
C139 C140 1.325(14) . ?
C139 C144 1.360(12) . ?
C139 C145 1.418(13) . ?
C140 C141 1.233(13) . ?
C140 H14A 0.9500 . ?
C141 C142 1.358(12) . ?
C141 H14B 0.9500 . ?
C142 C143 1.389(12) . ?
C142 H14C 0.9500 . ?
C143 C144 1.495(12) . ?
C143 H14D 0.9500 . ?
C144 H14E 0.9500 . ?
C145 H14G 0.9800 . ?
C145 H14H 0.9800 . ?
C145 H14I 0.9800 . ?
C146 C147 1.364(10) . ?
C146 C151 1.372(9) . ?
C146 C152 1.496(10) . ?
C147 C148 1.348(11) . ?
C147 H14J 0.9500 . ?
C148 C149 1.374(11) . ?
C148 H14K 0.9500 . ?
C149 C150 1.390(10) . ?
C149 H14L 0.9500 . ?
C150 C151 1.343(9) . ?
C150 H15A 0.9500 . ?
C151 H15B 0.9500 . ?
C152 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C153 C156 1.431(18) 3_666 ?
C153 C154 1.438(18) . ?
C153 C157 1.91(3) 3_666 ?
C154 C157 1.088(19) . ?
C154 C157 1.671(19) 3_666 ?
C154 C155 1.681(18) . ?
C155 C156 1.196(17) . ?
C155 C157 1.373(19) . ?
C156 C153 1.431(18) 3_666 ?
C156 C157 1.610(19) . ?
C157 C157 1.20(3) 3_666 ?
C157 C154 1.671(19) 3_666 ?
C157 C153 1.91(3) 3_666 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Sm1 Sm2 N4 -63.9(2) . . . . ?
N2 Sm1 Sm2 N4 50.07(19) . . . . ?
C1 Sm1 Sm2 N4 164.3(2) . . . . ?
Cl2 Sm1 Sm2 N4 86.59(15) . . . . ?
Cl1 Sm1 Sm2 N4 -35.57(15) . . . . ?
Cl3 Sm1 Sm2 N4 -155.42(15) . . . . ?
N1 Sm1 Sm2 N3 57.3(2) . . . . ?
N2 Sm1 Sm2 N3 171.28(18) . . . . ?
C1 Sm1 Sm2 N3 -74.52(19) . . . . ?
Cl2 Sm1 Sm2 N3 -152.20(14) . . . . ?
Cl1 Sm1 Sm2 N3 85.64(14) . . . . ?
Cl3 Sm1 Sm2 N3 -34.21(14) . . . . ?
N1 Sm1 Sm2 C5 169.6(2) . . . . ?
N2 Sm1 Sm2 C5 -76.50(18) . . . . ?
C1 Sm1 Sm2 C5 37.70(19) . . . . ?
Cl2 Sm1 Sm2 C5 -39.98(14) . . . . ?
Cl1 Sm1 Sm2 C5 -162.14(14) . . . . ?
Cl3 Sm1 Sm2 C5 78.01(14) . . . . ?
N1 Sm1 Sm2 Cl1 -28.31(16) . . . . ?
N2 Sm1 Sm2 Cl1 85.64(14) . . . . ?
C1 Sm1 Sm2 Cl1 -160.16(15) . . . . ?
Cl2 Sm1 Sm2 Cl1 122.16(7) . . . . ?
Cl3 Sm1 Sm2 Cl1 -119.85(6) . . . . ?
N1 Sm1 Sm2 Cl2 -150.47(16) . . . . ?
N2 Sm1 Sm2 Cl2 -36.52(14) . . . . ?
C1 Sm1 Sm2 Cl2 77.67(15) . . . . ?
Cl1 Sm1 Sm2 Cl2 -122.16(7) . . . . ?
Cl3 Sm1 Sm2 Cl2 117.99(6) . . . . ?
N1 Sm1 Sm2 Cl3 91.54(16) . . . . ?
N2 Sm1 Sm2 Cl3 -154.51(14) . . . . ?
C1 Sm1 Sm2 Cl3 -40.31(15) . . . . ?
Cl2 Sm1 Sm2 Cl3 -117.99(6) . . . . ?
Cl1 Sm1 Sm2 Cl3 119.85(6) . . . . ?
N5 Sm3 Sm4 N8 -67.8(2) . . . . ?
N6 Sm3 Sm4 N8 52.50(19) . . . . ?
C6 Sm3 Sm4 N8 165.7(2) . . . . ?
Cl6 Sm3 Sm4 N8 86.18(15) . . . . ?
Cl4 Sm3 Sm4 N8 -35.45(15) . . . . ?
Cl5 Sm3 Sm4 N8 -156.49(15) . . . . ?
N5 Sm3 Sm4 N7 55.32(19) . . . . ?
N6 Sm3 Sm4 N7 175.61(18) . . . . ?
C6 Sm3 Sm4 N7 -71.15(19) . . . . ?
Cl6 Sm3 Sm4 N7 -150.71(13) . . . . ?
Cl4 Sm3 Sm4 N7 87.65(13) . . . . ?
Cl5 Sm3 Sm4 N7 -33.39(13) . . . . ?
N5 Sm3 Sm4 C2 168.2(2) . . . . ?
N6 Sm3 Sm4 C2 -71.48(19) . . . . ?
C6 Sm3 Sm4 C2 41.76(19) . . . . ?
Cl6 Sm3 Sm4 C2 -37.80(14) . . . . ?
Cl4 Sm3 Sm4 C2 -159.43(14) . . . . ?
Cl5 Sm3 Sm4 C2 79.53(14) . . . . ?
N5 Sm3 Sm4 Cl4 -32.33(15) . . . . ?
N6 Sm3 Sm4 Cl4 87.95(13) . . . . ?
C6 Sm3 Sm4 Cl4 -158.80(14) . . . . ?
Cl6 Sm3 Sm4 Cl4 121.63(6) . . . . ?
Cl5 Sm3 Sm4 Cl4 -121.04(6) . . . . ?
N5 Sm3 Sm4 Cl5 88.71(15) . . . . ?
N6 Sm3 Sm4 Cl5 -151.01(13) . . . . ?
C6 Sm3 Sm4 Cl5 -37.76(15) . . . . ?
Cl6 Sm3 Sm4 Cl5 -117.33(6) . . . . ?
Cl4 Sm3 Sm4 Cl5 121.04(6) . . . . ?
N5 Sm3 Sm4 Cl6 -153.97(15) . . . . ?
N6 Sm3 Sm4 Cl6 -33.68(13) . . . . ?
C6 Sm3 Sm4 Cl6 79.56(14) . . . . ?
Cl4 Sm3 Sm4 Cl6 -121.63(6) . . . . ?
Cl5 Sm3 Sm4 Cl6 117.33(6) . . . . ?
N4 Sm2 Cl1 Sm1 156.13(10) . . . . ?
N3 Sm2 Cl1 Sm1 -124.43(12) . . . . ?
C5 Sm2 Cl1 Sm1 49.0(3) . . . . ?
Cl2 Sm2 Cl1 Sm1 38.13(4) . . . . ?
Cl3 Sm2 Cl1 Sm1 -39.66(4) . . . . ?
N1 Sm1 Cl1 Sm2 159.92(11) . . . . ?
N2 Sm1 Cl1 Sm2 -121.71(11) . . . . ?
C1 Sm1 Cl1 Sm2 58.7(4) . . . . ?
Cl2 Sm1 Cl1 Sm2 -38.30(4) . . . . ?
Cl3 Sm1 Cl1 Sm2 39.79(4) . . . . ?
N1 Sm1 Cl2 Sm2 98.1(3) . . . . ?
N2 Sm1 Cl2 Sm2 152.23(11) . . . . ?
C1 Sm1 Cl2 Sm2 -122.08(12) . . . . ?
Cl1 Sm1 Cl2 Sm2 37.95(4) . . . . ?
Cl3 Sm1 Cl2 Sm2 -40.76(4) . . . . ?
N4 Sm2 Cl2 Sm1 -128.13(11) . . . . ?
N3 Sm2 Cl2 Sm1 90.8(3) . . . . ?
C5 Sm2 Cl2 Sm1 145.58(12) . . . . ?
Cl1 Sm2 Cl2 Sm1 -38.28(4) . . . . ?
Cl3 Sm2 Cl2 Sm1 40.74(4) . . . . ?
N1 Sm1 Cl3 Sm2 -123.61(13) . . . . ?
N2 Sm1 Cl3 Sm2 81.9(3) . . . . ?
C1 Sm1 Cl3 Sm2 147.01(12) . . . . ?
Cl2 Sm1 Cl3 Sm2 40.56(4) . . . . ?
Cl1 Sm1 Cl3 Sm2 -39.22(4) . . . . ?
N4 Sm2 Cl3 Sm1 104.9(3) . . . . ?
N3 Sm2 Cl3 Sm1 155.08(10) . . . . ?
C5 Sm2 Cl3 Sm1 -119.18(12) . . . . ?
Cl1 Sm2 Cl3 Sm1 39.54(4) . . . . ?
Cl2 Sm2 Cl3 Sm1 -40.47(4) . . . . ?
N5 Sm3 Cl4 Sm4 158.20(10) . . . . ?
N6 Sm3 Cl4 Sm4 -122.03(10) . . . . ?
C6 Sm3 Cl4 Sm4 57.2(3) . . . . ?
Cl6 Sm3 Cl4 Sm4 -38.68(4) . . . . ?
Cl5 Sm3 Cl4 Sm4 38.95(4) . . . . ?
N8 Sm4 Cl4 Sm3 157.24(10) . . . . ?
N7 Sm4 Cl4 Sm3 -122.30(11) . . . . ?
C2 Sm4 Cl4 Sm3 54.2(3) . . . . ?
Cl5 Sm4 Cl4 Sm3 -39.03(4) . . . . ?
Cl6 Sm4 Cl4 Sm3 38.41(4) . . . . ?
N8 Sm4 Cl5 Sm3 113.6(4) . . . . ?
N7 Sm4 Cl5 Sm3 155.18(10) . . . . ?
C2 Sm4 Cl5 Sm3 -118.49(13) . . . . ?
Cl4 Sm4 Cl5 Sm3 38.76(4) . . . . ?
Cl6 Sm4 Cl5 Sm3 -40.78(4) . . . . ?
N5 Sm3 Cl5 Sm4 -127.32(12) . . . . ?
N6 Sm3 Cl5 Sm4 88.7(3) . . . . ?
C6 Sm3 Cl5 Sm4 147.83(12) . . . . ?
Cl6 Sm3 Cl5 Sm4 41.11(4) . . . . ?
Cl4 Sm3 Cl5 Sm4 -38.90(4) . . . . ?
N5 Sm3 Cl6 Sm4 105.4(3) . . . . ?
N6 Sm3 Cl6 Sm4 154.88(10) . . . . ?
C6 Sm3 Cl6 Sm4 -119.13(13) . . . . ?
Cl4 Sm3 Cl6 Sm4 38.54(4) . . . . ?
Cl5 Sm3 Cl6 Sm4 -41.02(4) . . . . ?
N8 Sm4 Cl6 Sm3 -130.60(11) . . . . ?
N7 Sm4 Cl6 Sm3 88.6(3) . . . . ?
C2 Sm4 Cl6 Sm3 147.44(12) . . . . ?
Cl4 Sm4 Cl6 Sm3 -38.48(4) . . . . ?
Cl5 Sm4 Cl6 Sm3 41.16(4) . . . . ?
N2 Sm1 N1 C12 34.0(4) . . . . ?
C1 Sm1 N1 C12 -51.6(5) . . . . ?
Cl2 Sm1 N1 C12 89.8(5) . . . . ?
Cl1 Sm1 N1 C12 147.5(4) . . . . ?
Cl3 Sm1 N1 C12 -137.4(4) . . . . ?
Sm2 Sm1 N1 C12 167.1(4) . . . . ?
N2 Sm1 N1 C14 -155.1(4) . . . . ?
C1 Sm1 N1 C14 119.3(4) . . . . ?
Cl2 Sm1 N1 C14 -99.3(5) . . . . ?
Cl1 Sm1 N1 C14 -41.6(4) . . . . ?
Cl3 Sm1 N1 C14 33.5(4) . . . . ?
Sm2 Sm1 N1 C14 -22.0(5) . . . . ?
N1 Sm1 N2 C10 -31.1(4) . . . . ?
C1 Sm1 N2 C10 61.5(4) . . . . ?
Cl2 Sm1 N2 C10 166.3(4) . . . . ?
Cl1 Sm1 N2 C10 -118.4(4) . . . . ?
Cl3 Sm1 N2 C10 126.5(4) . . . . ?
Sm2 Sm1 N2 C10 -168.6(4) . . . . ?
N1 Sm1 N2 C26 154.9(4) . . . . ?
C1 Sm1 N2 C26 -112.5(4) . . . . ?
Cl2 Sm1 N2 C26 -7.7(3) . . . . ?
Cl1 Sm1 N2 C26 67.6(4) . . . . ?
Cl3 Sm1 N2 C26 -47.5(5) . . . . ?
Sm2 Sm1 N2 C26 17.4(4) . . . . ?
N4 Sm2 N3 C39 -28.1(4) . . . . ?
C5 Sm2 N3 C39 63.2(4) . . . . ?
Cl1 Sm2 N3 C39 -119.1(4) . . . . ?
Cl2 Sm2 N3 C39 117.6(4) . . . . ?
Cl3 Sm2 N3 C39 165.5(4) . . . . ?
Sm1 Sm2 N3 C39 -170.8(4) . . . . ?
N4 Sm2 N3 C55 157.1(4) . . . . ?
C5 Sm2 N3 C55 -111.6(4) . . . . ?
Cl1 Sm2 N3 C55 66.1(4) . . . . ?
Cl2 Sm2 N3 C55 -57.2(5) . . . . ?
Cl3 Sm2 N3 C55 -9.4(3) . . . . ?
Sm1 Sm2 N3 C55 14.3(4) . . . . ?
N3 Sm2 N4 C41 30.4(4) . . . . ?
C5 Sm2 N4 C41 -55.0(4) . . . . ?
Cl1 Sm2 N4 C41 144.8(4) . . . . ?
Cl2 Sm2 N4 C41 -136.6(4) . . . . ?
Cl3 Sm2 N4 C41 82.2(5) . . . . ?
Sm1 Sm2 N4 C41 169.4(3) . . . . ?
N3 Sm2 N4 C43 -160.8(4) . . . . ?
C5 Sm2 N4 C43 113.8(4) . . . . ?
Cl1 Sm2 N4 C43 -46.4(3) . . . . ?
Cl2 Sm2 N4 C43 32.2(4) . . . . ?
Cl3 Sm2 N4 C43 -109.0(4) . . . . ?
Sm1 Sm2 N4 C43 -21.7(4) . . . . ?
N6 Sm3 N5 C68 33.6(4) . . . . ?
C6 Sm3 N5 C68 -52.7(4) . . . . ?
Cl6 Sm3 N5 C68 84.5(5) . . . . ?
Cl4 Sm3 N5 C68 148.6(4) . . . . ?
Cl5 Sm3 N5 C68 -133.6(4) . . . . ?
Sm4 Sm3 N5 C68 171.2(3) . . . . ?
N6 Sm3 N5 C84 -155.3(4) . . . . ?
C6 Sm3 N5 C84 118.4(4) . . . . ?
Cl6 Sm3 N5 C84 -104.4(4) . . . . ?
Cl4 Sm3 N5 C84 -40.3(3) . . . . ?
Cl5 Sm3 N5 C84 37.5(4) . . . . ?
Sm4 Sm3 N5 C84 -17.7(4) . . . . ?
N5 Sm3 N6 C70 -26.8(4) . . . . ?
C6 Sm3 N6 C70 63.3(4) . . . . ?
Cl6 Sm3 N6 C70 167.4(4) . . . . ?
Cl4 Sm3 N6 C70 -117.0(4) . . . . ?
Cl5 Sm3 N6 C70 121.8(4) . . . . ?
Sm4 Sm3 N6 C70 -169.2(3) . . . . ?
N5 Sm3 N6 C72 158.8(3) . . . . ?
C6 Sm3 N6 C72 -111.2(3) . . . . ?
Cl6 Sm3 N6 C72 -7.1(3) . . . . ?
Cl4 Sm3 N6 C72 68.5(3) . . . . ?
Cl5 Sm3 N6 C72 -52.7(5) . . . . ?
Sm4 Sm3 N6 C72 16.3(4) . . . . ?
N8 Sm4 N7 C99 -26.6(4) . . . . ?
C2 Sm4 N7 C99 61.1(4) . . . . ?
Cl4 Sm4 N7 C99 -120.2(4) . . . . ?
Cl5 Sm4 N7 C99 164.6(4) . . . . ?
Cl6 Sm4 N7 C99 119.2(4) . . . . ?
Sm3 Sm4 N7 C99 -172.2(4) . . . . ?
N8 Sm4 N7 C101 159.9(3) . . . . ?
C2 Sm4 N7 C101 -112.3(3) . . . . ?
Cl4 Sm4 N7 C101 66.4(3) . . . . ?
Cl5 Sm4 N7 C101 -8.8(3) . . . . ?
Cl6 Sm4 N7 C101 -54.2(5) . . . . ?
Sm3 Sm4 N7 C101 14.4(4) . . . . ?
N7 Sm4 N8 C97 31.6(4) . . . . ?
C2 Sm4 N8 C97 -55.4(4) . . . . ?
Cl4 Sm4 N8 C97 146.1(4) . . . . ?
Cl5 Sm4 N8 C97 74.4(6) . . . . ?
Cl6 Sm4 N8 C97 -134.4(4) . . . . ?
Sm3 Sm4 N8 C97 170.8(3) . . . . ?
N7 Sm4 N8 C113 -155.2(3) . . . . ?
C2 Sm4 N8 C113 117.8(3) . . . . ?
Cl4 Sm4 N8 C113 -40.6(3) . . . . ?
Cl5 Sm4 N8 C113 -112.4(4) . . . . ?
Cl6 Sm4 N8 C113 38.8(4) . . . . ?
Sm3 Sm4 N8 C113 -16.0(4) . . . . ?
C4 Al2 C1 Sm1 -16(6) . . . . ?
C3 Al2 C1 Sm1 -143(6) . . . . ?
C2 Al2 C1 Sm1 101(6) . . . . ?
N1 Sm1 C1 Al2 93(6) . . . . ?
N2 Sm1 C1 Al2 14(6) . . . . ?
Cl2 Sm1 C1 Al2 -74(6) . . . . ?
Cl1 Sm1 C1 Al2 -166(6) . . . . ?
Cl3 Sm1 C1 Al2 -148(6) . . . . ?
Sm2 Sm1 C1 Al2 -120(6) . . . . ?
C4 Al2 C2 Sm4 -94(4) . . . . ?
C3 Al2 C2 Sm4 30(5) . . . . ?
C1 Al2 C2 Sm4 149(4) . . . . ?
N8 Sm4 C2 Al2 40(4) . . . . ?
N7 Sm4 C2 Al2 -38(4) . . . . ?
Cl4 Sm4 C2 Al2 145(4) . . . . ?
Cl5 Sm4 C2 Al2 -127(4) . . . . ?
Cl6 Sm4 C2 Al2 160(4) . . . . ?
Sm3 Sm4 C2 Al2 -173(4) . . . . ?
C8 Al1 C5 Sm2 -93(8) . . . . ?
C7 Al1 C5 Sm2 33(8) . . . . ?
C6 Al1 C5 Sm2 149(8) . . . . ?
N4 Sm2 C5 Al1 47(8) . . . . ?
N3 Sm2 C5 Al1 -31(8) . . . . ?
Cl1 Sm2 C5 Al1 155(8) . . . . ?
Cl2 Sm2 C5 Al1 166(8) . . . . ?
Cl3 Sm2 C5 Al1 -121(8) . . . . ?
Sm1 Sm2 C5 Al1 -167(8) . . . . ?
C8 Al1 C6 Sm3 65(10) . . . . ?
C7 Al1 C6 Sm3 -60(10) . . . . ?
C5 Al1 C6 Sm3 -178(100) . . . . ?
N5 Sm3 C6 Al1 10(10) . . . . ?
N6 Sm3 C6 Al1 -69(10) . . . . ?
Cl6 Sm3 C6 Al1 -158(10) . . . . ?
Cl4 Sm3 C6 Al1 112(10) . . . . ?
Cl5 Sm3 C6 Al1 130(10) . . . . ?
Sm4 Sm3 C6 Al1 156(10) . . . . ?
C26 N2 C10 C11 -171.4(5) . . . . ?
Sm1 N2 C10 C11 14.8(8) . . . . ?
C26 N2 C10 C9 6.6(8) . . . . ?
Sm1 N2 C10 C9 -167.2(4) . . . . ?
N2 C10 C11 C12 17.9(10) . . . . ?
C9 C10 C11 C12 -160.2(6) . . . . ?
C14 N1 C12 C11 167.3(6) . . . . ?
Sm1 N1 C12 C11 -21.9(8) . . . . ?
C14 N1 C12 C13 -11.3(8) . . . . ?
Sm1 N1 C12 C13 159.6(4) . . . . ?
C10 C11 C12 N1 -14.0(10) . . . . ?
C10 C11 C12 C13 164.6(6) . . . . ?
C12 N1 C14 C19 102.9(6) . . . . ?
Sm1 N1 C14 C19 -68.6(6) . . . . ?
C12 N1 C14 C15 -77.9(7) . . . . ?
Sm1 N1 C14 C15 110.6(5) . . . . ?
C19 C14 C15 C16 -1.1(8) . . . . ?
N1 C14 C15 C16 179.7(5) . . . . ?
C19 C14 C15 C23 178.0(5) . . . . ?
N1 C14 C15 C23 -1.2(8) . . . . ?
C14 C15 C16 C17 -0.4(9) . . . . ?
C23 C15 C16 C17 -179.5(5) . . . . ?
C15 C16 C17 C18 1.0(9) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C17 C18 C19 C14 -1.2(9) . . . . ?
C17 C18 C19 C20 -179.9(5) . . . . ?
C15 C14 C19 C18 1.9(8) . . . . ?
N1 C14 C19 C18 -178.9(5) . . . . ?
C15 C14 C19 C20 -179.5(5) . . . . ?
N1 C14 C19 C20 -0.3(8) . . . . ?
C18 C19 C20 C22 -28.7(7) . . . . ?
C14 C19 C20 C22 152.7(5) . . . . ?
C18 C19 C20 C21 97.5(6) . . . . ?
C14 C19 C20 C21 -81.1(7) . . . . ?
C16 C15 C23 C25 58.0(7) . . . . ?
C14 C15 C23 C25 -121.1(6) . . . . ?
C16 C15 C23 C24 -62.6(8) . . . . ?
C14 C15 C23 C24 118.3(6) . . . . ?
C10 N2 C26 C31 107.9(6) . . . . ?
Sm1 N2 C26 C31 -77.6(5) . . . . ?
C10 N2 C26 C27 -77.6(6) . . . . ?
Sm1 N2 C26 C27 96.9(5) . . . . ?
C31 C26 C27 C28 -0.7(7) . . . . ?
N2 C26 C27 C28 -175.0(5) . . . . ?
C31 C26 C27 C32 177.5(5) . . . . ?
N2 C26 C27 C32 3.2(7) . . . . ?
C26 C27 C28 C29 0.8(8) . . . . ?
C32 C27 C28 C29 -177.5(5) . . . . ?
C27 C28 C29 C30 -0.8(10) . . . . ?
C28 C29 C30 C31 0.8(10) . . . . ?
C29 C30 C31 C26 -0.8(9) . . . . ?
C29 C30 C31 C35 -178.6(5) . . . . ?
C27 C26 C31 C30 0.7(8) . . . . ?
N2 C26 C31 C30 175.2(5) . . . . ?
C27 C26 C31 C35 178.6(5) . . . . ?
N2 C26 C31 C35 -6.9(7) . . . . ?
C28 C27 C32 C33 -53.4(7) . . . . ?
C26 C27 C32 C33 128.4(5) . . . . ?
C28 C27 C32 C34 68.8(6) . . . . ?
C26 C27 C32 C34 -109.4(6) . . . . ?
C30 C31 C35 C37 -29.7(7) . . . . ?
C26 C31 C35 C37 152.5(5) . . . . ?
C30 C31 C35 C36 94.9(6) . . . . ?
C26 C31 C35 C36 -82.9(6) . . . . ?
C55 N3 C39 C40 -171.4(5) . . . . ?
Sm2 N3 C39 C40 14.1(8) . . . . ?
C55 N3 C39 C38 6.0(7) . . . . ?
Sm2 N3 C39 C38 -168.6(4) . . . . ?
N3 C39 C40 C41 15.0(9) . . . . ?
C38 C39 C40 C41 -162.5(5) . . . . ?
C43 N4 C41 C40 171.0(5) . . . . ?
Sm2 N4 C41 C40 -20.0(7) . . . . ?
C43 N4 C41 C42 -7.1(7) . . . . ?
Sm2 N4 C41 C42 161.9(4) . . . . ?
C39 C40 C41 N4 -11.6(10) . . . . ?
C39 C40 C41 C42 166.6(6) . . . . ?
C41 N4 C43 C44 -93.6(6) . . . . ?
Sm2 N4 C43 C44 96.5(5) . . . . ?
C41 N4 C43 C48 84.7(6) . . . . ?
Sm2 N4 C43 C48 -85.2(5) . . . . ?
C48 C43 C44 C45 -1.8(8) . . . . ?
N4 C43 C44 C45 176.5(4) . . . . ?
C48 C43 C44 C52 180.0(5) . . . . ?
N4 C43 C44 C52 -1.8(7) . . . . ?
C43 C44 C45 C46 0.4(8) . . . . ?
C52 C44 C45 C46 178.7(5) . . . . ?
C44 C45 C46 C47 0.6(9) . . . . ?
C45 C46 C47 C48 -0.3(9) . . . . ?
C46 C47 C48 C43 -1.0(8) . . . . ?
C46 C47 C48 C49 -178.1(5) . . . . ?
C44 C43 C48 C47 2.1(8) . . . . ?
N4 C43 C48 C47 -176.1(5) . . . . ?
C44 C43 C48 C49 179.0(5) . . . . ?
N4 C43 C48 C49 0.7(8) . . . . ?
C47 C48 C49 C51 -66.5(7) . . . . ?
C43 C48 C49 C51 116.6(6) . . . . ?
C47 C48 C49 C50 55.5(7) . . . . ?
C43 C48 C49 C50 -121.4(6) . . . . ?
C45 C44 C52 C54 -86.1(7) . . . . ?
C43 C44 C52 C54 92.2(7) . . . . ?
C45 C44 C52 C53 37.7(7) . . . . ?
C43 C44 C52 C53 -144.0(5) . . . . ?
C39 N3 C55 C56 -80.8(6) . . . . ?
Sm2 N3 C55 C56 94.5(5) . . . . ?
C39 N3 C55 C60 103.0(6) . . . . ?
Sm2 N3 C55 C60 -81.7(5) . . . . ?
C60 C55 C56 C57 0.9(8) . . . . ?
N3 C55 C56 C57 -175.2(4) . . . . ?
C60 C55 C56 C64 179.7(5) . . . . ?
N3 C55 C56 C64 3.7(7) . . . . ?
C55 C56 C57 C58 -1.4(8) . . . . ?
C64 C56 C57 C58 179.7(5) . . . . ?
C56 C57 C58 C59 1.1(8) . . . . ?
C57 C58 C59 C60 -0.2(9) . . . . ?
C58 C59 C60 C55 -0.4(8) . . . . ?
C58 C59 C60 C61 -179.9(5) . . . . ?
C56 C55 C60 C59 0.0(8) . . . . ?
N3 C55 C60 C59 176.2(5) . . . . ?
C56 C55 C60 C61 179.6(5) . . . . ?
N3 C55 C60 C61 -4.3(7) . . . . ?
C59 C60 C61 C62 91.5(7) . . . . ?
C55 C60 C61 C62 -88.0(6) . . . . ?
C59 C60 C61 C63 -35.4(7) . . . . ?
C55 C60 C61 C63 145.1(5) . . . . ?
C57 C56 C64 C66 64.1(6) . . . . ?
C55 C56 C64 C66 -114.7(6) . . . . ?
C57 C56 C64 C65 -59.0(7) . . . . ?
C55 C56 C64 C65 122.1(6) . . . . ?
C84 N5 C68 C69 164.0(5) . . . . ?
Sm3 N5 C68 C69 -24.8(7) . . . . ?
C84 N5 C68 C67 -12.9(7) . . . . ?
Sm3 N5 C68 C67 158.3(4) . . . . ?
N5 C68 C69 C70 -10.4(10) . . . . ?
C67 C68 C69 C70 166.6(5) . . . . ?
C72 N6 C70 C69 -176.6(5) . . . . ?
Sm3 N6 C70 C69 9.1(7) . . . . ?
C72 N6 C70 C71 2.4(7) . . . . ?
Sm3 N6 C70 C71 -171.9(3) . . . . ?
C68 C69 C70 N6 19.3(9) . . . . ?
C68 C69 C70 C71 -159.8(6) . . . . ?
C70 N6 C72 C77 108.5(6) . . . . ?
Sm3 N6 C72 C77 -76.6(5) . . . . ?
C70 N6 C72 C73 -78.4(6) . . . . ?
Sm3 N6 C72 C73 96.5(5) . . . . ?
C77 C72 C73 C74 -0.3(8) . . . . ?
N6 C72 C73 C74 -173.1(5) . . . . ?
C77 C72 C73 C81 176.5(5) . . . . ?
N6 C72 C73 C81 3.7(8) . . . . ?
C72 C73 C74 C75 1.9(8) . . . . ?
C81 C73 C74 C75 -175.2(5) . . . . ?
C73 C74 C75 C76 -1.4(8) . . . . ?
C74 C75 C76 C77 -0.7(9) . . . . ?
C75 C76 C77 C72 2.2(8) . . . . ?
C75 C76 C77 C78 -177.5(5) . . . . ?
C73 C72 C77 C76 -1.7(8) . . . . ?
N6 C72 C77 C76 171.3(5) . . . . ?
C73 C72 C77 C78 178.0(5) . . . . ?
N6 C72 C77 C78 -9.0(7) . . . . ?
C76 C77 C78 C80 95.7(6) . . . . ?
C72 C77 C78 C80 -84.1(6) . . . . ?
C76 C77 C78 C79 -29.9(7) . . . . ?
C72 C77 C78 C79 150.4(5) . . . . ?
C74 C73 C81 C82 -58.0(6) . . . . ?
C72 C73 C81 C82 125.2(5) . . . . ?
C74 C73 C81 C83 65.5(6) . . . . ?
C72 C73 C81 C83 -111.3(5) . . . . ?
C68 N5 C84 C89 90.6(6) . . . . ?
Sm3 N5 C84 C89 -81.1(5) . . . . ?
C68 N5 C84 C85 -90.1(6) . . . . ?
Sm3 N5 C84 C85 98.2(4) . . . . ?
C89 C84 C85 C86 -1.4(8) . . . . ?
N5 C84 C85 C86 179.3(4) . . . . ?
C89 C84 C85 C93 -178.5(5) . . . . ?
N5 C84 C85 C93 2.1(7) . . . . ?
C84 C85 C86 C87 0.5(8) . . . . ?
C93 C85 C86 C87 177.7(5) . . . . ?
C85 C86 C87 C88 -0.1(9) . . . . ?
C86 C87 C88 C89 0.5(9) . . . . ?
C87 C88 C89 C84 -1.3(8) . . . . ?
C87 C88 C89 C90 -178.8(5) . . . . ?
C85 C84 C89 C88 1.8(8) . . . . ?
N5 C84 C89 C88 -178.9(5) . . . . ?
C85 C84 C89 C90 179.1(5) . . . . ?
N5 C84 C89 C90 -1.5(8) . . . . ?
C88 C89 C90 C92 -60.6(6) . . . . ?
C84 C89 C90 C92 122.0(6) . . . . ?
C88 C89 C90 C91 61.8(7) . . . . ?
C84 C89 C90 C91 -115.6(6) . . . . ?
C86 C85 C93 C95 42.1(7) . . . . ?
C84 C85 C93 C95 -140.8(5) . . . . ?
C86 C85 C93 C94 -82.0(6) . . . . ?
C84 C85 C93 C94 95.1(6) . . . . ?
C113 N8 C97 C98 165.4(5) . . . . ?
Sm4 N8 C97 C98 -21.5(7) . . . . ?
C113 N8 C97 C96 -14.1(7) . . . . ?
Sm4 N8 C97 C96 159.0(4) . . . . ?
N8 C97 C98 C99 -12.0(9) . . . . ?
C96 C97 C98 C99 167.5(6) . . . . ?
C101 N7 C99 C98 -175.4(5) . . . . ?
Sm4 N7 C99 C98 11.4(7) . . . . ?
C101 N7 C99 C100 2.2(7) . . . . ?
Sm4 N7 C99 C100 -171.0(4) . . . . ?
C97 C98 C99 N7 17.2(9) . . . . ?
C97 C98 C99 C100 -160.6(6) . . . . ?
C99 N7 C101 C102 -77.1(6) . . . . ?
Sm4 N7 C101 C102 96.9(5) . . . . ?
C99 N7 C101 C106 109.2(6) . . . . ?
Sm4 N7 C101 C106 -76.8(5) . . . . ?
C106 C101 C102 C103 -0.4(8) . . . . ?
N7 C101 C102 C103 -173.9(5) . . . . ?
C106 C101 C102 C110 177.8(5) . . . . ?
N7 C101 C102 C110 4.4(8) . . . . ?
C101 C102 C103 C104 1.3(8) . . . . ?
C110 C102 C103 C104 -177.1(5) . . . . ?
C102 C103 C104 C105 -1.7(9) . . . . ?
C103 C104 C105 C106 1.1(9) . . . . ?
C104 C105 C106 C101 -0.3(8) . . . . ?
C104 C105 C106 C107 -179.4(5) . . . . ?
C102 C101 C106 C105 0.0(8) . . . . ?
N7 C101 C106 C105 173.6(5) . . . . ?
C102 C101 C106 C107 179.1(5) . . . . ?
N7 C101 C106 C107 -7.3(8) . . . . ?
C105 C106 C107 C108 95.8(6) . . . . ?
C101 C106 C107 C108 -83.3(6) . . . . ?
C105 C106 C107 C109 -29.2(8) . . . . ?
C101 C106 C107 C109 151.7(5) . . . . ?
C103 C102 C110 C111 66.8(6) . . . . ?
C101 C102 C110 C111 -111.4(6) . . . . ?
C103 C102 C110 C112 -58.0(7) . . . . ?
C101 C102 C110 C112 123.8(6) . . . . ?
C97 N8 C113 C114 87.4(6) . . . . ?
Sm4 N8 C113 C114 -86.5(5) . . . . ?
C97 N8 C113 C118 -92.4(6) . . . . ?
Sm4 N8 C113 C118 93.7(5) . . . . ?
C118 C113 C114 C115 -1.6(8) . . . . ?
N8 C113 C114 C115 178.6(5) . . . . ?
C118 C113 C114 C122 176.3(5) . . . . ?
N8 C113 C114 C122 -3.5(8) . . . . ?
C113 C114 C115 C116 0.6(8) . . . . ?
C122 C114 C115 C116 -177.4(5) . . . . ?
C114 C115 C116 C117 0.1(9) . . . . ?
C115 C116 C117 C118 0.2(9) . . . . ?
C116 C117 C118 C113 -1.1(8) . . . . ?
C116 C117 C118 C119 177.8(5) . . . . ?
C114 C113 C118 C117 1.9(8) . . . . ?
N8 C113 C118 C117 -178.3(5) . . . . ?
C114 C113 C118 C119 -177.1(5) . . . . ?
N8 C113 C118 C119 2.7(7) . . . . ?
C117 C118 C119 C120 -90.7(6) . . . . ?
C113 C118 C119 C120 88.2(6) . . . . ?
C117 C118 C119 C121 32.8(7) . . . . ?
C113 C118 C119 C121 -148.3(5) . . . . ?
C113 C114 C122 C123 115.9(6) . . . . ?
C115 C114 C122 C123 -66.2(6) . . . . ?
C113 C114 C122 C124 -121.1(6) . . . . ?
C115 C114 C122 C124 56.8(7) . . . . ?
C131 C125 C126 C127 178.2(8) . . . . ?
C130 C125 C126 C127 -1.3(11) . . . . ?
C125 C126 C127 C128 0.0(12) . . . . ?
C126 C127 C128 C129 -1.1(14) . . . . ?
C127 C128 C129 C130 4.0(19) . . . . ?
C128 C129 C130 C125 -5(2) . . . . ?
C126 C125 C130 C129 3.5(14) . . . . ?
C131 C125 C130 C129 -176.0(10) . . . . ?
C138 C132 C133 C134 177.9(8) . . . . ?
C137 C132 C133 C134 2.3(11) . . . . ?
C132 C133 C134 C135 -2.1(15) . . . . ?
C133 C134 C135 C136 0.5(16) . . . . ?
C134 C135 C136 C137 1.0(14) . . . . ?
C135 C136 C137 C132 -0.5(14) . . . . ?
C138 C132 C137 C136 -176.8(9) . . . . ?
C133 C132 C137 C136 -1.3(12) . . . . ?
C144 C139 C140 C141 -1.6(16) . . . . ?
C145 C139 C140 C141 179.0(10) . . . . ?
C139 C140 C141 C142 2.1(16) . . . . ?
C140 C141 C142 C143 0.2(15) . . . . ?
C141 C142 C143 C144 -2.6(11) . . . . ?
C140 C139 C144 C143 -1.0(12) . . . . ?
C145 C139 C144 C143 178.3(9) . . . . ?
C142 C143 C144 C139 2.9(10) . . . . ?
C151 C146 C147 C148 1.4(11) . . . . ?
C152 C146 C147 C148 180.0(8) . . . . ?
C146 C147 C148 C149 -1.0(13) . . . . ?
C147 C148 C149 C150 -0.2(13) . . . . ?
C148 C149 C150 C151 1.0(13) . . . . ?
C149 C150 C151 C146 -0.6(13) . . . . ?
C147 C146 C151 C150 -0.6(12) . . . . ?
C152 C146 C151 C150 -179.1(8) . . . . ?
C156 C153 C154 C157 -2(2) 3_666 . . . ?
C157 C153 C154 C157 -1.3(19) 3_666 . . . ?
C156 C153 C154 C157 -0.3(12) 3_666 . . 3_666 ?
C156 C153 C154 C155 -16(15) 3_666 . . . ?
C157 C153 C154 C155 -16(14) 3_666 . . . ?
C157 C154 C155 C156 1.7(17) . . . . ?
C153 C154 C155 C156 17(15) . . . . ?
C157 C154 C155 C156 1.5(16) 3_666 . . . ?
C153 C154 C155 C157 15(14) . . . . ?
C157 C154 C155 C157 -0.2(17) 3_666 . . . ?
C157 C155 C156 C153 -1(2) . . . 3_666 ?
C154 C155 C156 C153 -2(3) . . . 3_666 ?
C154 C155 C156 C157 -1.1(11) . . . . ?
C153 C154 C157 C157 2(3) . . . 3_666 ?
C155 C154 C157 C157 -180(2) . . . 3_666 ?
C153 C154 C157 C155 -178.5(13) . . . . ?
C157 C154 C157 C155 180(2) 3_666 . . . ?
C153 C154 C157 C156 180.0(14) . . . . ?
C157 C154 C157 C156 178(3) 3_666 . . . ?
C155 C154 C157 C156 -1.5(15) . . . . ?
C153 C154 C157 C154 2(3) . . . 3_666 ?
C157 C154 C157 C154 0.000(6) 3_666 . . 3_666 ?
C155 C154 C157 C154 -180(2) . . . 3_666 ?
C153 C154 C157 C153 138(54) . . . 3_666 ?
C157 C154 C157 C153 136(56) 3_666 . . 3_666 ?
C155 C154 C157 C153 -44(55) . . . 3_666 ?
C156 C155 C157 C154 -178.5(15) . . . . ?
C156 C155 C157 C157 -159(100) . . . 3_666 ?
C154 C155 C157 C157 19(100) . . . 3_666 ?
C154 C155 C157 C156 178.5(15) . . . . ?
C156 C155 C157 C154 1(2) . . . 3_666 ?
C154 C155 C157 C154 180(3) . . . 3_666 ?
C156 C155 C157 C153 0.4(12) . . . 3_666 ?
C154 C155 C157 C153 178.9(16) . . . 3_666 ?
C155 C156 C157 C154 2(2) . . . . ?
C153 C156 C157 C154 -178(2) 3_666 . . . ?
C155 C156 C157 C157 180(3) . . . 3_666 ?
C153 C156 C157 C157 -1(3) 3_666 . . 3_666 ?
C153 C156 C157 C155 179.5(16) 3_666 . . . ?
C155 C156 C157 C154 -179.2(14) . . . 3_666 ?
C153 C156 C157 C154 0.2(10) 3_666 . . 3_666 ?
C155 C156 C157 C153 -179.5(16) . . . 3_666 ?
