#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:22:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179787 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008323.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_7008323
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         '2(C65 H101 N4 Sm), 1.5(C5H12)'
_chemical_formula_sum            'C69 H100.75 N4 Sm'
_chemical_formula_weight         1136.64
_chemical_name_common            (Nacnac)Sm(NHAr)2
_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                 100.4630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.2973(6)
_cell_length_b                   13.4722(4)
_cell_length_c                   39.0529(9)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.69
_cell_measurement_theta_min      1.79
_cell_volume                     13088.3(6)
_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 0.880
_diffrn_measured_fraction_theta_max 0.880
_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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.1205
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            57944
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.9121
_exptl_absorpt_correction_T_min  0.8063
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4838
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.145
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1344
_refine_ls_number_reflns         22186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0561
_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)+(0.0565P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                13402
_reflns_number_total             22186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501437a.txt
_cod_data_source_block           NacNacSmNTMS22
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7008323
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 0.152147(11) 0.66290(2) 0.356785(8) 0.01811(9) Uani 1 1 d . . .
N11 N 0.14514(18) 0.5399(3) 0.31016(12) 0.0207(11) Uani 1 1 d . . .
N12 N 0.20311(18) 0.5304(3) 0.38696(13) 0.0230(12) Uani 1 1 d . . .
N13 N 0.21929(18) 0.7568(3) 0.34300(13) 0.0251(12) Uani 1 1 d . . .
H13A H 0.2379 0.7112 0.3343 0.030 Uiso 1 1 calc R . .
N14 N 0.08878(18) 0.6882(3) 0.39171(13) 0.0239(12) Uani 1 1 d . . .
H14A H 0.0834 0.6357 0.4041 0.029 Uiso 1 1 calc R . .
C1 C 0.1907(3) 0.4274(5) 0.27421(16) 0.0364(17) Uani 1 1 d . . .
H1A H 0.1552 0.4259 0.2592 0.055 Uiso 1 1 calc R . .
H1B H 0.2036 0.3594 0.2792 0.055 Uiso 1 1 calc R . .
H1C H 0.2159 0.4633 0.2624 0.055 Uiso 1 1 calc R . .
C2 C 0.1868(2) 0.4798(4) 0.30825(16) 0.0249(14) Uani 1 1 d . . .
C3 C 0.2286(2) 0.4575(4) 0.33590(16) 0.0278(15) Uani 1 1 d . . .
H3A H 0.2591 0.4282 0.3290 0.033 Uiso 1 1 calc R . .
C4 C 0.2335(2) 0.4706(4) 0.37174(17) 0.0256(15) Uani 1 1 d . . .
C5 C 0.2770(2) 0.4067(5) 0.39355(16) 0.0352(17) Uani 1 1 d . . .
H5A H 0.2703 0.4024 0.4175 0.053 Uiso 1 1 calc R . .
H5B H 0.3123 0.4368 0.3937 0.053 Uiso 1 1 calc R . .
H5C H 0.2763 0.3400 0.3835 0.053 Uiso 1 1 calc R . .
C6 C 0.0998(2) 0.5383(4) 0.28124(15) 0.0230(14) Uani 1 1 d . . .
C7 C 0.0963(2) 0.6049(4) 0.25348(16) 0.0249(15) Uani 1 1 d . . .
C8 C 0.0492(2) 0.6046(5) 0.22809(17) 0.0322(16) Uani 1 1 d . . .
H8A H 0.0461 0.6497 0.2091 0.039 Uiso 1 1 calc R . .
C9 C 0.0074(3) 0.5407(5) 0.22993(17) 0.0356(17) Uani 1 1 d . . .
H9A H -0.0244 0.5424 0.2127 0.043 Uiso 1 1 calc R . .
C10 C 0.0122(3) 0.4742(5) 0.25725(17) 0.0388(18) Uani 1 1 d . . .
H10A H -0.0166 0.4297 0.2583 0.047 Uiso 1 1 calc R . .
C11 C 0.0579(2) 0.4702(4) 0.28337(16) 0.0277(15) Uani 1 1 d . . .
C12 C 0.1407(2) 0.6774(5) 0.24943(16) 0.0334(16) Uani 1 1 d . . .
H12A H 0.1687 0.6739 0.2710 0.040 Uiso 1 1 calc R . .
C13 C 0.1204(3) 0.7847(5) 0.24529(19) 0.048(2) Uani 1 1 d . . .
H13B H 0.0977 0.7985 0.2625 0.072 Uiso 1 1 calc R . .
H13C H 0.0994 0.7940 0.2218 0.072 Uiso 1 1 calc R . .
H13D H 0.1511 0.8302 0.2488 0.072 Uiso 1 1 calc R . .
C14 C 0.1673(3) 0.6503(6) 0.2185(2) 0.060(2) Uani 1 1 d . . .
H14B H 0.1840 0.5846 0.2224 0.090 Uiso 1 1 calc R . .
H14C H 0.1949 0.6997 0.2162 0.090 Uiso 1 1 calc R . .
H14D H 0.1401 0.6492 0.1972 0.090 Uiso 1 1 calc R . .
C15 C 0.0612(3) 0.3940(5) 0.31229(17) 0.0352(17) Uani 1 1 d . . .
H15A H 0.0933 0.4104 0.3304 0.042 Uiso 1 1 calc R . .
C16 C 0.0699(3) 0.2904(5) 0.2982(2) 0.060(2) Uani 1 1 d . . .
H16A H 0.1005 0.2919 0.2859 0.089 Uiso 1 1 calc R . .
H16B H 0.0375 0.2696 0.2820 0.089 Uiso 1 1 calc R . .
H16C H 0.0774 0.2432 0.3176 0.089 Uiso 1 1 calc R . .
C17 C 0.0122(3) 0.3943(5) 0.32974(19) 0.052(2) Uani 1 1 d . . .
H17A H 0.0065 0.4614 0.3381 0.078 Uiso 1 1 calc R . .
H17B H 0.0179 0.3481 0.3494 0.078 Uiso 1 1 calc R . .
H17C H -0.0195 0.3737 0.3129 0.078 Uiso 1 1 calc R . .
C18 C 0.2057(2) 0.5249(4) 0.42404(16) 0.0247(15) Uani 1 1 d . . .
C19 C 0.1648(2) 0.4740(4) 0.43700(16) 0.0227(14) Uani 1 1 d . . .
C20 C 0.1668(2) 0.4712(5) 0.47282(17) 0.0321(16) Uani 1 1 d . . .
H20A H 0.1390 0.4380 0.4817 0.039 Uiso 1 1 calc R . .
C21 C 0.2079(2) 0.5151(5) 0.49585(17) 0.0331(16) Uani 1 1 d . . .
H21A H 0.2090 0.5107 0.5203 0.040 Uiso 1 1 calc R . .
C22 C 0.2474(2) 0.5658(4) 0.48265(17) 0.0315(16) Uani 1 1 d . . .
H22A H 0.2753 0.5973 0.4985 0.038 Uiso 1 1 calc R . .
C23 C 0.2481(2) 0.5726(4) 0.44744(16) 0.0259(15) Uani 1 1 d . . .
C24 C 0.1205(2) 0.4189(4) 0.41250(17) 0.0287(15) Uani 1 1 d . . .
H24A H 0.1115 0.4592 0.3907 0.034 Uiso 1 1 calc R . .
C25 C 0.0691(2) 0.4061(5) 0.42696(19) 0.046(2) Uani 1 1 d . . .
H25A H 0.0587 0.4700 0.4357 0.069 Uiso 1 1 calc R . .
H25B H 0.0751 0.3577 0.4460 0.069 Uiso 1 1 calc R . .
H25C H 0.0404 0.3824 0.4085 0.069 Uiso 1 1 calc R . .
C26 C 0.1409(3) 0.3181(4) 0.40236(18) 0.0416(19) Uani 1 1 d . . .
H26A H 0.1741 0.3274 0.3931 0.062 Uiso 1 1 calc R . .
H26B H 0.1136 0.2873 0.3845 0.062 Uiso 1 1 calc R . .
H26C H 0.1481 0.2752 0.4229 0.062 Uiso 1 1 calc R . .
C27 C 0.2933(2) 0.6268(5) 0.43525(18) 0.0371(17) Uani 1 1 d . . .
H27A H 0.2901 0.6147 0.4097 0.044 Uiso 1 1 calc R . .
C28 C 0.2917(3) 0.7381(5) 0.4409(2) 0.052(2) Uani 1 1 d . . .
H28A H 0.2586 0.7653 0.4272 0.078 Uiso 1 1 calc R . .
H28B H 0.3228 0.7691 0.4334 0.078 Uiso 1 1 calc R . .
H28C H 0.2928 0.7519 0.4656 0.078 Uiso 1 1 calc R . .
C29 C 0.3485(3) 0.5859(6) 0.4535(2) 0.062(2) Uani 1 1 d . . .
H29A H 0.3476 0.5132 0.4531 0.092 Uiso 1 1 calc R . .
H29B H 0.3561 0.6091 0.4777 0.092 Uiso 1 1 calc R . .
H29C H 0.3766 0.6096 0.4413 0.092 Uiso 1 1 calc R . .
C30 C 0.2508(2) 0.8427(4) 0.33937(15) 0.0212(13) Uani 1 1 d . . .
C31 C 0.2319(2) 0.9376(4) 0.34710(15) 0.0201(14) Uani 1 1 d . . .
C32 C 0.2654(2) 1.0193(4) 0.34594(16) 0.0258(15) Uani 1 1 d . . .
H32A H 0.2529 1.0823 0.3520 0.031 Uiso 1 1 calc R . .
C33 C 0.3157(2) 1.0150(4) 0.33654(15) 0.0247(14) Uani 1 1 d . . .
C34 C 0.3323(2) 0.9220(4) 0.32765(15) 0.0241(14) Uani 1 1 d . . .
H34A H 0.3661 0.9167 0.3204 0.029 Uiso 1 1 calc R . .
C35 C 0.3021(2) 0.8357(4) 0.32867(15) 0.0246(14) Uani 1 1 d . . .
C36 C 0.1773(2) 0.9542(4) 0.35779(18) 0.0290(16) Uani 1 1 d . . .
C37 C 0.1758(3) 0.9051(5) 0.39286(17) 0.0371(18) Uani 1 1 d . . .
H37A H 0.2013 0.9386 0.4111 0.056 Uiso 1 1 calc R . .
H37B H 0.1857 0.8350 0.3919 0.056 Uiso 1 1 calc R . .
H37C H 0.1394 0.9103 0.3981 0.056 Uiso 1 1 calc R . .
C38 C 0.1322(2) 0.9157(5) 0.32897(18) 0.0378(18) Uani 1 1 d . . .
H38A H 0.0979 0.9179 0.3372 0.057 Uiso 1 1 calc R . .
H38B H 0.1400 0.8472 0.3231 0.057 Uiso 1 1 calc R . .
H38C H 0.1299 0.9576 0.3083 0.057 Uiso 1 1 calc R . .
C39 C 0.1646(3) 1.0644(4) 0.36274(19) 0.044(2) Uani 1 1 d . . .
H39A H 0.1898 1.0912 0.3826 0.066 Uiso 1 1 calc R . .
H39B H 0.1278 1.0707 0.3671 0.066 Uiso 1 1 calc R . .
H39C H 0.1679 1.1014 0.3417 0.066 Uiso 1 1 calc R . .
C40 C 0.3506(3) 1.1088(5) 0.3379(2) 0.0383(18) Uani 1 1 d . . .
C41 C 0.3673(3) 1.1417(5) 0.3758(2) 0.059(2) Uani 1 1 d . . .
H41A H 0.3890 1.2022 0.3768 0.089 Uiso 1 1 calc R . .
H41B H 0.3885 1.0891 0.3892 0.089 Uiso 1 1 calc R . .
H41C H 0.3351 1.1549 0.3858 0.089 Uiso 1 1 calc R . .
C42 C 0.3188(3) 1.1924(5) 0.3170(2) 0.054(2) Uani 1 1 d . . .
H42A H 0.3412 1.2521 0.3183 0.081 Uiso 1 1 calc R . .
H42B H 0.2864 1.2067 0.3267 0.081 Uiso 1 1 calc R . .
H42C H 0.3084 1.1719 0.2926 0.081 Uiso 1 1 calc R . .
C43 C 0.4015(3) 1.0912(5) 0.3227(2) 0.054(2) Uani 1 1 d . . .
H43A H 0.4228 1.1524 0.3244 0.081 Uiso 1 1 calc R . .
H43B H 0.3915 1.0718 0.2982 0.081 Uiso 1 1 calc R . .
H43C H 0.4229 1.0383 0.3358 0.081 Uiso 1 1 calc R . .
C44 C 0.3250(2) 0.7362(4) 0.31735(16) 0.0265(15) Uani 1 1 d . . .
C45 C 0.2880(2) 0.6881(5) 0.28679(18) 0.0428(19) Uani 1 1 d . . .
H45A H 0.2544 0.6681 0.2940 0.064 Uiso 1 1 calc R . .
H45B H 0.3057 0.6296 0.2791 0.064 Uiso 1 1 calc R . .
H45C H 0.2801 0.7357 0.2676 0.064 Uiso 1 1 calc R . .
C46 C 0.3378(2) 0.6648(5) 0.34865(18) 0.0398(18) Uani 1 1 d . . .
H46A H 0.3048 0.6512 0.3577 0.060 Uiso 1 1 calc R . .
H46B H 0.3644 0.6953 0.3670 0.060 Uiso 1 1 calc R . .
H46C H 0.3521 0.6025 0.3412 0.060 Uiso 1 1 calc R . .
C47 C 0.3801(2) 0.7509(5) 0.30489(17) 0.0341(17) Uani 1 1 d . . .
H47A H 0.3752 0.7964 0.2850 0.051 Uiso 1 1 calc R . .
H47B H 0.3930 0.6867 0.2980 0.051 Uiso 1 1 calc R . .
H47C H 0.4065 0.7788 0.3240 0.051 Uiso 1 1 calc R . .
C48 C 0.0572(2) 0.7695(4) 0.39726(15) 0.0198(14) Uani 1 1 d . . .
C49 C 0.0623(2) 0.8213(4) 0.42935(15) 0.0233(14) Uani 1 1 d . . .
C50 C 0.0395(2) 0.9157(4) 0.42995(17) 0.0287(15) Uani 1 1 d . . .
H50A H 0.0442 0.9504 0.4515 0.034 Uiso 1 1 calc R . .
C51 C 0.0105(3) 0.9610(4) 0.40085(17) 0.0292(16) Uani 1 1 d . A .
C52 C -0.0014(2) 0.9030(4) 0.37093(16) 0.0279(16) Uani 1 1 d . . .
H52A H -0.0245 0.9297 0.3511 0.033 Uiso 1 1 calc R . .
C53 C 0.0190(2) 0.8074(4) 0.36874(15) 0.0197(14) Uani 1 1 d . . .
C54 C 0.0912(2) 0.7762(5) 0.46431(16) 0.0304(16) Uani 1 1 d . . .
C55 C 0.0858(3) 0.8417(5) 0.49569(17) 0.053(2) Uani 1 1 d . . .
H55A H 0.1008 0.8067 0.5173 0.079 Uiso 1 1 calc R . .
H55B H 0.0478 0.8563 0.4953 0.079 Uiso 1 1 calc R . .
H55C H 0.1055 0.9039 0.4945 0.079 Uiso 1 1 calc R . .
C56 C 0.0650(3) 0.6760(5) 0.47051(17) 0.0383(18) Uani 1 1 d . . .
H56A H 0.0855 0.6444 0.4914 0.058 Uiso 1 1 calc R . .
H56B H 0.0649 0.6327 0.4503 0.058 Uiso 1 1 calc R . .
H56C H 0.0279 0.6873 0.4738 0.058 Uiso 1 1 calc R . .
C57 C 0.1526(2) 0.7630(5) 0.46588(17) 0.0340(17) Uani 1 1 d . . .
H57A H 0.1695 0.7412 0.4893 0.051 Uiso 1 1 calc R . .
H57B H 0.1684 0.8265 0.4606 0.051 Uiso 1 1 calc R . .
H57C H 0.1588 0.7132 0.4488 0.051 Uiso 1 1 calc R . .
C58 C -0.0113(3) 1.0672(4) 0.40163(17) 0.0315(16) Uani 1 1 d . . .
C59 C 0.0068(4) 1.1302(5) 0.3747(2) 0.084(3) Uani 1 1 d . A .
H59A H -0.0068 1.1025 0.3515 0.126 Uiso 1 1 calc R . .
H59B H 0.0462 1.1317 0.3787 0.126 Uiso 1 1 calc R . .
H59C H -0.0070 1.1977 0.3760 0.126 Uiso 1 1 calc R . .
C60 C -0.0744(5) 1.0679(10) 0.3806(4) 0.041(4) Uiso 0.50 1 d P A 1
H60A H -0.0764 1.0367 0.3578 0.061 Uiso 0.50 1 calc PR A 1
H60B H -0.0873 1.1365 0.3776 0.061 Uiso 0.50 1 calc PR A 1
H60C H -0.0969 1.0309 0.3941 0.061 Uiso 0.50 1 calc PR A 1
C61 C -0.0123(7) 1.1059(12) 0.4361(4) 0.060(5) Uiso 0.50 1 d P A 1
H61A H -0.0342 1.0625 0.4480 0.090 Uiso 0.50 1 calc PR A 1
H61B H -0.0277 1.1728 0.4341 0.090 Uiso 0.50 1 calc PR A 1
H61C H 0.0245 1.1086 0.4494 0.090 Uiso 0.50 1 calc PR A 1
C60A C 0.0251(6) 1.1288(11) 0.4346(4) 0.057(5) Uiso 0.50 1 d P A 2
H60D H 0.0625 1.1321 0.4313 0.086 Uiso 0.50 1 calc PR A 2
H60E H 0.0233 1.0944 0.4564 0.086 Uiso 0.50 1 calc PR A 2
H60F H 0.0108 1.1962 0.4354 0.086 Uiso 0.50 1 calc PR A 2
C61A C -0.0645(7) 1.0679(12) 0.4098(5) 0.068(5) Uiso 0.50 1 d P A 2
H61D H -0.0859 1.0148 0.3969 0.102 Uiso 0.50 1 calc PR A 2
H61E H -0.0816 1.1321 0.4033 0.102 Uiso 0.50 1 calc PR A 2
H61F H -0.0622 1.0572 0.4349 0.102 Uiso 0.50 1 calc PR A 2
C62 C -0.0055(2) 0.7407(4) 0.33801(16) 0.0226(14) Uani 1 1 d . . .
C63 C -0.0373(2) 0.6570(5) 0.35215(18) 0.0372(17) Uani 1 1 d . . .
H63A H -0.0677 0.6857 0.3611 0.056 Uiso 1 1 calc R . .
H63B H -0.0137 0.6219 0.3709 0.056 Uiso 1 1 calc R . .
H63C H -0.0508 0.6103 0.3333 0.056 Uiso 1 1 calc R . .
C64 C -0.0452(3) 0.7978(5) 0.31006(17) 0.0399(18) Uani 1 1 d . . .
H64A H -0.0265 0.8531 0.3011 0.060 Uiso 1 1 calc R . .
H64B H -0.0749 0.8237 0.3205 0.060 Uiso 1 1 calc R . .
H64C H -0.0595 0.7528 0.2909 0.060 Uiso 1 1 calc R . .
C65 C 0.0353(2) 0.6925(5) 0.31798(16) 0.0307(16) Uani 1 1 d . . .
H65A H 0.0614 0.7425 0.3136 0.046 Uiso 1 1 calc R . .
H65B H 0.0162 0.6661 0.2958 0.046 Uiso 1 1 calc R . .
H65C H 0.0541 0.6384 0.3319 0.046 Uiso 1 1 calc R . .
Sm2 Sm 0.340284(11) 0.34837(2) 0.099268(8) 0.02018(9) Uani 1 1 d . . .
N21 N 0.3224(2) 0.4748(4) 0.05419(15) 0.0432(16) Uani 1 1 d . B .
N22 N 0.29539(18) 0.4702(3) 0.12640(14) 0.0270(13) Uani 1 1 d . B .
N23 N 0.26757(18) 0.2543(3) 0.07936(13) 0.0286(13) Uani 1 1 d . . .
H23A H 0.2493 0.2915 0.0628 0.034 Uiso 1 1 calc R . .
N24 N 0.41983(17) 0.3284(3) 0.13958(12) 0.0195(11) Uani 1 1 d . . .
H24B H 0.4284 0.3802 0.1532 0.023 Uiso 1 1 calc R . .
C101 C 0.2234(3) 0.5890(6) 0.1325(2) 0.074(3) Uani 1 1 d . B .
H10F H 0.2073 0.5426 0.1470 0.111 Uiso 1 1 calc R . .
H10G H 0.1949 0.6248 0.1170 0.111 Uiso 1 1 calc R . .
H10H H 0.2461 0.6366 0.1476 0.111 Uiso 1 1 calc R . .
C102 C 0.2786(3) 0.5327(6) 0.0501(2) 0.057(2) Uani 1 1 d . . .
C103 C 0.2478(3) 0.5502(5) 0.0758(2) 0.049(2) Uani 1 1 d . B .
H10B H 0.2139 0.5801 0.0673 0.059 Uiso 1 1 calc R . .
C104 C 0.2573(3) 0.5322(5) 0.1110(2) 0.0395(18) Uani 1 1 d . . .
C105 C 0.2653(6) 0.6085(11) 0.0215(4) 0.045(4) Uiso 0.50 1 d P B 1
H10C H 0.2632 0.6745 0.0318 0.067 Uiso 0.50 1 calc PR B 1
H10D H 0.2306 0.5921 0.0070 0.067 Uiso 0.50 1 calc PR B 1
H10E H 0.2933 0.6082 0.0072 0.067 Uiso 0.50 1 calc PR B 1
C05A C 0.2548(6) 0.5653(10) 0.0099(4) 0.037(4) Uiso 0.50 1 d P B 2
H05A H 0.2315 0.5125 -0.0017 0.055 Uiso 0.50 1 calc PR B 2
H05B H 0.2847 0.5761 -0.0025 0.055 Uiso 0.50 1 calc PR B 2
H05C H 0.2340 0.6267 0.0098 0.055 Uiso 0.50 1 calc PR B 2
C106 C 0.3563(3) 0.4842(6) 0.0279(2) 0.055(2) Uani 1 1 d . . .
C107 C 0.3488(3) 0.4201(8) -0.0012(2) 0.072(3) Uani 1 1 d . B .
C108 C 0.3849(6) 0.4542(12) -0.0229(4) 0.038(4) Uiso 0.50 1 d P B 1
H10I H 0.3788 0.4298 -0.0461 0.046 Uiso 0.50 1 calc PR B 1
C109 C 0.4282(7) 0.5191(14) -0.0137(5) 0.045(5) Uiso 0.50 1 d P B 1
H10K H 0.4538 0.5253 -0.0286 0.054 Uiso 0.50 1 calc PR B 1
C110 C 0.4332(4) 0.5621(7) 0.0097(3) 0.089(4) Uani 0.50 1 d P B 1
C08A C 0.3839(6) 0.4060(13) -0.0273(4) 0.050(5) Uiso 0.50 1 d P B 2
H08A H 0.3813 0.3529 -0.0435 0.060 Uiso 0.50 1 calc PR B 2
C09A C 0.4217(7) 0.4830(13) -0.0244(5) 0.050(5) Uiso 0.50 1 d P B 2
H09A H 0.4419 0.4910 -0.0425 0.059 Uiso 0.50 1 calc PR B 2
C10A C 0.4332(4) 0.5621(7) 0.0097(3) 0.089(4) Uani 0.50 1 d P B 2
H10J H 0.4615 0.6094 0.0125 0.106 Uiso 0.50 1 calc PR B 2
C111 C 0.3981(3) 0.5537(6) 0.0339(3) 0.066(3) Uani 1 1 d . B .
C112 C 0.3036(6) 0.3689(13) -0.0088(4) 0.046(4) Uiso 0.50 1 d P B 1
H11A H 0.2853 0.3690 0.0118 0.055 Uiso 0.50 1 calc PR B 1
C113 C 0.2639(7) 0.4064(14) -0.0408(5) 0.070(6) Uiso 0.50 1 d P B 1
H11B H 0.2530 0.4744 -0.0366 0.106 Uiso 0.50 1 calc PR B 1
H11C H 0.2322 0.3633 -0.0450 0.106 Uiso 0.50 1 calc PR B 1
H11D H 0.2814 0.4053 -0.0613 0.106 Uiso 0.50 1 calc PR B 1
C114 C 0.3209(7) 0.2644(15) -0.0153(5) 0.055(5) Uiso 0.50 1 d P B 1
H11E H 0.3473 0.2417 0.0047 0.083 Uiso 0.50 1 calc PR B 1
H11F H 0.3371 0.2632 -0.0363 0.083 Uiso 0.50 1 calc PR B 1
H11G H 0.2895 0.2203 -0.0186 0.083 Uiso 0.50 1 calc PR B 1
C115 C 0.4153(6) 0.6176(11) 0.0748(4) 0.041(4) Uiso 0.50 1 d P B 1
H11H H 0.4063 0.5744 0.0938 0.050 Uiso 0.50 1 calc PR B 1
C116 C 0.4666(4) 0.6373(7) 0.0811(3) 0.101(4) Uani 0.50 1 d P B 1
H11I H 0.4778 0.6541 0.1058 0.151 Uiso 0.50 1 calc PR B 1
H11J H 0.4738 0.6935 0.0667 0.151 Uiso 0.50 1 calc PR B 1
H11K H 0.4866 0.5790 0.0755 0.151 Uiso 0.50 1 calc PR B 1
C117 C 0.3816(6) 0.7129(12) 0.0726(5) 0.064(5) Uiso 0.50 1 d P B 1
H11L H 0.3883 0.7466 0.0952 0.095 Uiso 0.50 1 calc PR B 1
H11M H 0.3434 0.6961 0.0663 0.095 Uiso 0.50 1 calc PR B 1
H11N H 0.3917 0.7569 0.0548 0.095 Uiso 0.50 1 calc PR B 1
C12A C 0.3078(6) 0.3157(13) -0.0088(4) 0.033(4) Uiso 0.50 1 d P B 2
H12B H 0.2905 0.3098 0.0122 0.040 Uiso 0.50 1 calc PR B 2
C13A C 0.2617(7) 0.3380(13) -0.0389(4) 0.062(5) Uiso 0.50 1 d P B 2
H13E H 0.2365 0.2821 -0.0421 0.093 Uiso 0.50 1 calc PR B 2
H13F H 0.2761 0.3482 -0.0603 0.093 Uiso 0.50 1 calc PR B 2
H13G H 0.2429 0.3982 -0.0336 0.093 Uiso 0.50 1 calc PR B 2
C14A C 0.3314(7) 0.2148(14) -0.0130(5) 0.067(6) Uiso 0.50 1 d P B 2
H14E H 0.3071 0.1634 -0.0073 0.101 Uiso 0.50 1 calc PR B 2
H14F H 0.3663 0.2090 0.0025 0.101 Uiso 0.50 1 calc PR B 2
H14G H 0.3362 0.2063 -0.0372 0.101 Uiso 0.50 1 calc PR B 2
C15A C 0.3993(6) 0.6207(11) 0.0567(5) 0.043(4) Uiso 0.50 1 d P B 2
H15B H 0.3761 0.5983 0.0734 0.051 Uiso 0.50 1 calc PR B 2
C16A C 0.4666(4) 0.6373(7) 0.0811(3) 0.101(4) Uani 0.50 1 d P B 2
H16D H 0.4815 0.5726 0.0893 0.151 Uiso 0.50 1 calc PR B 2
H16E H 0.4654 0.6805 0.1011 0.151 Uiso 0.50 1 calc PR B 2
H16F H 0.4892 0.6677 0.0661 0.151 Uiso 0.50 1 calc PR B 2
C17A C 0.3788(8) 0.7250(14) 0.0427(5) 0.093(7) Uiso 0.50 1 d P B 2
H17D H 0.3394 0.7242 0.0366 0.139 Uiso 0.50 1 calc PR B 2
H17E H 0.3940 0.7412 0.0220 0.139 Uiso 0.50 1 calc PR B 2
H17F H 0.3900 0.7751 0.0608 0.139 Uiso 0.50 1 calc PR B 2
C118 C 0.3060(2) 0.4668(5) 0.16434(19) 0.0357(18) Uani 1 1 d . . .
C119 C 0.3455(3) 0.5287(5) 0.1831(2) 0.055(2) Uani 1 1 d . B .
C120 C 0.3552(4) 0.5234(7) 0.2198(3) 0.072(3) Uani 1 1 d . . .
H12C H 0.3807 0.5666 0.2330 0.086 Uiso 1 1 calc R B .
C121 C 0.3279(4) 0.4564(8) 0.2364(3) 0.079(3) Uani 1 1 d . B .
H12D H 0.3356 0.4516 0.2610 0.095 Uiso 1 1 calc R . .
C122 C 0.2903(3) 0.3975(7) 0.2180(2) 0.061(2) Uani 1 1 d . . .
H12E H 0.2712 0.3532 0.2302 0.073 Uiso 1 1 calc R B .
C123 C 0.2781(3) 0.3985(6) 0.18173(19) 0.0413(19) Uani 1 1 d . B .
C124 C 0.3740(3) 0.6041(6) 0.1644(3) 0.081(3) Uani 0.50 1 d P B 1
H124 H 0.3591 0.6038 0.1389 0.097 Uiso 0.50 1 calc PR B 1
C24A C 0.3740(3) 0.6041(6) 0.1644(3) 0.081(3) Uani 0.50 1 d P B 2
H24C H 0.3679 0.5680 0.1417 0.097 Uiso 0.50 1 calc PR B 2
C125 C 0.4351(3) 0.5945(6) 0.1709(2) 0.075(3) Uani 1 1 d . . .
H12F H 0.4452 0.5362 0.1585 0.112 Uiso 1 1 calc R B 1
H12G H 0.4486 0.5870 0.1959 0.112 Uiso 1 1 calc R B 1
H12H H 0.4507 0.6542 0.1624 0.112 Uiso 1 1 calc R B 1
C126 C 0.3614(5) 0.7118(9) 0.1822(4) 0.034(3) Uiso 0.50 1 d P B 1
H12I H 0.3734 0.7086 0.2074 0.051 Uiso 0.50 1 calc PR B 1
H12J H 0.3227 0.7251 0.1769 0.051 Uiso 0.50 1 calc PR B 1
H12K H 0.3806 0.7651 0.1725 0.051 Uiso 0.50 1 calc PR B 1
C26A C 0.3592(14) 0.700(3) 0.1496(9) 0.220(16) Uiso 0.50 1 d P B 2
H26D H 0.3704 0.7054 0.1269 0.331 Uiso 0.50 1 calc PR B 2
H26E H 0.3769 0.7519 0.1651 0.331 Uiso 0.50 1 calc PR B 2
H26F H 0.3201 0.7083 0.1465 0.331 Uiso 0.50 1 calc PR B 2
C127 C 0.2349(2) 0.3299(6) 0.16388(19) 0.047(2) Uani 1 1 d . . .
H12L H 0.2327 0.3394 0.1383 0.056 Uiso 1 1 calc R B .
C128 C 0.2475(4) 0.2214(7) 0.1714(3) 0.093(3) Uani 1 1 d . B .
H12M H 0.2828 0.2057 0.1657 0.140 Uiso 1 1 calc R . .
H12N H 0.2200 0.1802 0.1572 0.140 Uiso 1 1 calc R . .
H12O H 0.2481 0.2079 0.1961 0.140 Uiso 1 1 calc R . .
C129 C 0.1798(3) 0.3551(8) 0.1718(2) 0.103(4) Uani 1 1 d . B .
H12P H 0.1715 0.4248 0.1660 0.154 Uiso 1 1 calc R . .
H12Q H 0.1798 0.3442 0.1966 0.154 Uiso 1 1 calc R . .
H12R H 0.1527 0.3125 0.1579 0.154 Uiso 1 1 calc R . .
C130 C 0.2345(2) 0.1684(4) 0.07851(16) 0.0275(15) Uani 1 1 d . . .
C131 C 0.1775(2) 0.1724(4) 0.06799(16) 0.0263(15) Uani 1 1 d . . .
C132 C 0.1476(2) 0.0896(5) 0.07365(16) 0.0314(16) Uani 1 1 d . . .
H13H H 0.1096 0.0936 0.0673 0.038 Uiso 1 1 calc R . .
C133 C 0.1696(2) 0.0022(5) 0.08788(17) 0.0322(16) Uani 1 1 d . . .
C134 C 0.2257(2) -0.0032(5) 0.09477(16) 0.0305(16) Uani 1 1 d . . .
H13I H 0.2421 -0.0636 0.1036 0.037 Uiso 1 1 calc R . .
C135 C 0.2584(2) 0.0752(4) 0.08935(16) 0.0255(15) Uani 1 1 d . . .
C136 C 0.1472(2) 0.2633(5) 0.04991(18) 0.0376(18) Uani 1 1 d . . .
C137 C 0.1699(3) 0.2950(5) 0.01756(19) 0.047(2) Uani 1 1 d . . .
H13J H 0.2077 0.3136 0.0245 0.071 Uiso 1 1 calc R . .
H13K H 0.1494 0.3519 0.0065 0.071 Uiso 1 1 calc R . .
H13L H 0.1668 0.2397 0.0010 0.071 Uiso 1 1 calc R . .
C138 C 0.1469(3) 0.3517(5) 0.0748(2) 0.054(2) Uani 1 1 d . . .
H13M H 0.1839 0.3709 0.0845 0.081 Uiso 1 1 calc R . .
H13N H 0.1283 0.3327 0.0937 0.081 Uiso 1 1 calc R . .
H13O H 0.1281 0.4078 0.0620 0.081 Uiso 1 1 calc R . .
C139 C 0.0872(2) 0.2415(5) 0.03607(19) 0.050(2) Uani 1 1 d . . .
H13P H 0.0692 0.2259 0.0556 0.075 Uiso 1 1 calc R . .
H13Q H 0.0840 0.1849 0.0201 0.075 Uiso 1 1 calc R . .
H13R H 0.0703 0.2999 0.0237 0.075 Uiso 1 1 calc R . .
C140 C 0.1366(3) -0.0889(5) 0.09536(19) 0.0426(19) Uani 1 1 d . . .
C141 C 0.1449(4) -0.1089(8) 0.1341(2) 0.114(4) Uani 1 1 d . . .
H14H H 0.1830 -0.1225 0.1430 0.171 Uiso 1 1 calc R . .
H14I H 0.1234 -0.1664 0.1385 0.171 Uiso 1 1 calc R . .
H14J H 0.1337 -0.0507 0.1461 0.171 Uiso 1 1 calc R . .
C142 C 0.0769(3) -0.0737(6) 0.0817(3) 0.085(3) Uani 1 1 d . . .
H14K H 0.0647 -0.0136 0.0921 0.127 Uiso 1 1 calc R . .
H14L H 0.0568 -0.1311 0.0879 0.127 Uiso 1 1 calc R . .
H14M H 0.0708 -0.0666 0.0563 0.127 Uiso 1 1 calc R . .
C143 C 0.1544(3) -0.1788(5) 0.0761(2) 0.056(2) Uani 1 1 d . . .
H14N H 0.1918 -0.1952 0.0860 0.084 Uiso 1 1 calc R . .
H14O H 0.1514 -0.1629 0.0514 0.084 Uiso 1 1 calc R . .
H14P H 0.1313 -0.2357 0.0787 0.084 Uiso 1 1 calc R . .
C144 C 0.3202(3) 0.0552(5) 0.0945(2) 0.044(2) Uani 1 1 d . . .
C145 C 0.3491(3) 0.1037(6) 0.1281(2) 0.073(3) Uani 1 1 d . . .
H14Q H 0.3880 0.0953 0.1300 0.110 Uiso 1 1 calc R . .
H14R H 0.3375 0.0723 0.1481 0.110 Uiso 1 1 calc R . .
H14S H 0.3404 0.1746 0.1277 0.110 Uiso 1 1 calc R . .
C146 C 0.3332(3) -0.0564(5) 0.0972(3) 0.081(3) Uani 1 1 d . . .
H14T H 0.3712 -0.0666 0.0961 0.122 Uiso 1 1 calc R . .
H14U H 0.3107 -0.0916 0.0779 0.122 Uiso 1 1 calc R . .
H14V H 0.3259 -0.0820 0.1194 0.122 Uiso 1 1 calc R . .
C147 C 0.3426(3) 0.0925(5) 0.0631(2) 0.056(2) Uani 1 1 d . . .
H14W H 0.3820 0.0917 0.0686 0.085 Uiso 1 1 calc R . .
H14X H 0.3301 0.1605 0.0576 0.085 Uiso 1 1 calc R . .
H14Y H 0.3301 0.0494 0.0431 0.085 Uiso 1 1 calc R . .
C148 C 0.4562(2) 0.2506(4) 0.14627(15) 0.0189(14) Uani 1 1 d . . .
C149 C 0.4676(2) 0.1982(4) 0.17902(15) 0.0204(14) Uani 1 1 d . . .
C150 C 0.4906(2) 0.1049(4) 0.17958(16) 0.0245(15) Uani 1 1 d . . .
H15C H 0.4955 0.0689 0.2008 0.029 Uiso 1 1 calc R . .
C151 C 0.5070(2) 0.0602(4) 0.15124(17) 0.0281(16) Uani 1 1 d . C .
C152 C 0.5052(2) 0.1202(4) 0.12226(16) 0.0260(15) Uani 1 1 d . . .
H15D H 0.5198 0.0954 0.1032 0.031 Uiso 1 1 calc R . .
C153 C 0.4829(2) 0.2152(4) 0.11964(15) 0.0182(13) Uani 1 1 d . . .
C154 C 0.4558(2) 0.2424(5) 0.21337(16) 0.0336(17) Uani 1 1 d . . .
C155 C 0.3947(2) 0.2428(6) 0.21383(18) 0.050(2) Uani 1 1 d . . .
H15E H 0.3807 0.1751 0.2105 0.075 Uiso 1 1 calc R . .
H15F H 0.3763 0.2853 0.1950 0.075 Uiso 1 1 calc R . .
H15G H 0.3886 0.2684 0.2363 0.075 Uiso 1 1 calc R . .
C156 C 0.4790(3) 0.3473(5) 0.21859(18) 0.048(2) Uani 1 1 d . . .
H15H H 0.5182 0.3446 0.2203 0.072 Uiso 1 1 calc R . .
H15I H 0.4705 0.3756 0.2401 0.072 Uiso 1 1 calc R . .
H15J H 0.4634 0.3890 0.1988 0.072 Uiso 1 1 calc R . .
C157 C 0.4827(3) 0.1829(6) 0.24515(17) 0.057(2) Uani 1 1 d . . .
H15K H 0.5212 0.1761 0.2447 0.086 Uiso 1 1 calc R . .
H15L H 0.4663 0.1170 0.2446 0.086 Uiso 1 1 calc R . .
H15M H 0.4780 0.2176 0.2664 0.086 Uiso 1 1 calc R . .
C158 C 0.5271(3) -0.0474(4) 0.15347(19) 0.0398(19) Uani 1 1 d . . .
C159 C 0.5348(7) -0.0889(12) 0.1215(4) 0.049(4) Uiso 0.50 1 d P C 1
H15N H 0.5625 -0.0512 0.1125 0.073 Uiso 0.50 1 calc PR C 1
H15O H 0.5010 -0.0860 0.1046 0.073 Uiso 0.50 1 calc PR C 1
H15P H 0.5462 -0.1582 0.1251 0.073 Uiso 0.50 1 calc PR C 1
C160 C 0.4783(5) -0.1127(10) 0.1678(4) 0.036(4) Uiso 0.50 1 d P C 1
H16G H 0.4755 -0.0906 0.1913 0.054 Uiso 0.50 1 calc PR C 1
H16H H 0.4872 -0.1835 0.1682 0.054 Uiso 0.50 1 calc PR C 1
H16I H 0.4439 -0.1017 0.1521 0.054 Uiso 0.50 1 calc PR C 1
C59A C 0.5618(7) -0.0664(12) 0.1210(4) 0.049(4) Uiso 0.50 1 d P C 2
H59D H 0.5916 -0.0191 0.1232 0.073 Uiso 0.50 1 calc PR C 2
H59E H 0.5379 -0.0569 0.0985 0.073 Uiso 0.50 1 calc PR C 2
H59F H 0.5760 -0.1343 0.1224 0.073 Uiso 0.50 1 calc PR C 2
C60B C 0.4841(7) -0.1143(13) 0.1487(5) 0.068(6) Uiso 0.50 1 d P C 2
H60G H 0.4656 -0.1122 0.1244 0.102 Uiso 0.50 1 calc PR C 2
H60H H 0.4590 -0.0962 0.1640 0.102 Uiso 0.50 1 calc PR C 2
H60I H 0.4977 -0.1816 0.1544 0.102 Uiso 0.50 1 calc PR C 2
C161 C 0.5721(3) -0.0612(5) 0.18481(19) 0.053(2) Uani 1 1 d . C .
H16J H 0.6025 -0.0183 0.1823 0.079 Uiso 1 1 calc R . .
H16K H 0.5838 -0.1306 0.1861 0.079 Uiso 1 1 calc R . .
H16L H 0.5590 -0.0434 0.2061 0.079 Uiso 1 1 calc R . .
C162 C 0.4930(2) 0.2854(4) 0.08962(15) 0.0243(14) Uani 1 1 d . . .
C163 C 0.4416(2) 0.3221(5) 0.06637(16) 0.0315(16) Uani 1 1 d . . .
H16M H 0.4265 0.3772 0.0778 0.047 Uiso 1 1 calc R . .
H16N H 0.4154 0.2678 0.0622 0.047 Uiso 1 1 calc R . .
H16O H 0.4499 0.3447 0.0441 0.047 Uiso 1 1 calc R . .
C164 C 0.5271(3) 0.2341(5) 0.06557(18) 0.048(2) Uani 1 1 d . . .
H16P H 0.5075 0.1764 0.0544 0.071 Uiso 1 1 calc R . .
H16Q H 0.5613 0.2123 0.0794 0.071 Uiso 1 1 calc R . .
H16R H 0.5339 0.2810 0.0477 0.071 Uiso 1 1 calc R . .
C165 C 0.5250(2) 0.3754(4) 0.10594(17) 0.0341(17) Uani 1 1 d . . .
H16S H 0.5071 0.4042 0.1239 0.051 Uiso 1 1 calc R . .
H16T H 0.5269 0.4251 0.0879 0.051 Uiso 1 1 calc R . .
H16U H 0.5614 0.3545 0.1165 0.051 Uiso 1 1 calc R . .
C201 C 0.3201(7) -0.0650(12) 0.2147(4) 0.167(6) Uiso 1 1 d . . .
C202 C 0.2835(9) -0.0232(14) 0.2257(5) 0.206(8) Uiso 1 1 d . . .
C203 C 0.2305(6) -0.0028(10) 0.2263(3) 0.126(5) Uiso 1 1 d . . .
C204 C 0.2018(8) 0.0493(13) 0.2434(5) 0.191(7) Uiso 1 1 d . . .
C205 C 0.1483(6) 0.0839(11) 0.2400(4) 0.154(5) Uiso 1 1 d . . .
C206 C 0.4647(6) 0.3457(10) 0.4710(4) 0.155(6) Uiso 1 1 d . . .
C207 C 0.5055(8) 0.4223(13) 0.4783(4) 0.176(6) Uiso 1 1 d . . .
C208 C 0.5331(7) 0.5199(18) 0.4971(6) 0.250(10) Uiso 1 1 d . . .
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'
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
_geom_angle_publ_flag
N13 Sm1 N14 133.62(16) . . ?
N13 Sm1 N12 100.05(16) . . ?
N14 Sm1 N12 100.92(16) . . ?
N13 Sm1 N11 99.10(16) . . ?
N14 Sm1 N11 125.13(15) . . ?
N12 Sm1 N11 79.64(15) . . ?
C2 N11 C6 117.6(5) . . ?
C2 N11 Sm1 120.0(4) . . ?
C6 N11 Sm1 121.8(3) . . ?
C4 N12 C18 119.7(5) . . ?
C4 N12 Sm1 122.6(4) . . ?
C18 N12 Sm1 117.2(3) . . ?
C30 N13 Sm1 159.3(4) . . ?
C30 N13 H13A 100.3 . . ?
Sm1 N13 H13A 100.3 . . ?
C48 N14 Sm1 133.3(4) . . ?
C48 N14 H14A 113.4 . . ?
Sm1 N14 H14A 113.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N11 C2 C3 125.2(6) . . ?
N11 C2 C1 120.3(5) . . ?
C3 C2 C1 114.4(5) . . ?
C4 C3 C2 131.7(6) . . ?
C4 C3 H3A 114.1 . . ?
C2 C3 H3A 114.1 . . ?
N12 C4 C3 124.9(5) . . ?
N12 C4 C5 120.6(6) . . ?
C3 C4 C5 114.4(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 121.2(6) . . ?
C7 C6 N11 121.5(5) . . ?
C11 C6 N11 117.1(5) . . ?
C6 C7 C8 118.2(6) . . ?
C6 C7 C12 123.3(5) . . ?
C8 C7 C12 118.5(6) . . ?
C9 C8 C7 121.8(6) . . ?
C9 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
C8 C9 C10 119.0(6) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
C9 C10 C11 122.2(6) . . ?
C9 C10 H10A 118.9 . . ?
C11 C10 H10A 118.9 . . ?
C10 C11 C6 117.5(6) . . ?
C10 C11 C15 119.7(6) . . ?
C6 C11 C15 122.8(6) . . ?
C7 C12 C14 111.6(6) . . ?
C7 C12 C13 112.2(5) . . ?
C14 C12 C13 109.2(6) . . ?
C7 C12 H12A 107.9 . . ?
C14 C12 H12A 107.9 . . ?
C13 C12 H12A 107.9 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13D 109.5 . . ?
H13B C13 H13D 109.5 . . ?
H13C C13 H13D 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14D 109.5 . . ?
H14B C14 H14D 109.5 . . ?
H14C C14 H14D 109.5 . . ?
C11 C15 C17 113.1(6) . . ?
C11 C15 C16 110.0(5) . . ?
C17 C15 C16 110.2(5) . . ?
C11 C15 H15A 107.8 . . ?
C17 C15 H15A 107.8 . . ?
C16 C15 H15A 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 120.2(6) . . ?
C19 C18 N12 118.9(5) . . ?
C23 C18 N12 120.8(5) . . ?
C20 C19 C18 118.6(6) . . ?
C20 C19 C24 120.3(6) . . ?
C18 C19 C24 121.0(5) . . ?
C21 C20 C19 122.0(6) . . ?
C21 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
C20 C21 C22 118.6(6) . . ?
C20 C21 H21A 120.7 . . ?
C22 C21 H21A 120.7 . . ?
C23 C22 C21 122.9(6) . . ?
C23 C22 H22A 118.6 . . ?
C21 C22 H22A 118.6 . . ?
C22 C23 C18 117.7(6) . . ?
C22 C23 C27 119.6(6) . . ?
C18 C23 C27 122.7(6) . . ?
C25 C24 C19 113.7(5) . . ?
C25 C24 C26 110.3(5) . . ?
C19 C24 C26 110.5(5) . . ?
C25 C24 H24A 107.3 . . ?
C19 C24 H24A 107.3 . . ?
C26 C24 H24A 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 113.0(6) . . ?
C23 C27 C29 110.8(6) . . ?
C28 C27 C29 109.3(6) . . ?
C23 C27 H27A 107.8 . . ?
C28 C27 H27A 107.8 . . ?
C29 C27 H27A 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N13 119.6(5) . . ?
C31 C30 C35 118.6(5) . . ?
N13 C30 C35 121.8(5) . . ?
C32 C31 C30 118.4(5) . . ?
C32 C31 C36 118.5(5) . . ?
C30 C31 C36 123.1(5) . . ?
C33 C32 C31 124.5(5) . . ?
C33 C32 H32A 117.7 . . ?
C31 C32 H32A 117.7 . . ?
C34 C33 C32 115.9(5) . . ?
C34 C33 C40 123.7(5) . . ?
C32 C33 C40 120.3(5) . . ?
C33 C34 C35 123.7(5) . . ?
C33 C34 H34A 118.1 . . ?
C35 C34 H34A 118.1 . . ?
C34 C35 C30 118.7(5) . . ?
C34 C35 C44 118.5(5) . . ?
C30 C35 C44 122.7(5) . . ?
C37 C36 C31 110.7(5) . . ?
C37 C36 C39 105.3(5) . . ?
C31 C36 C39 113.3(5) . . ?
C37 C36 C38 111.9(5) . . ?
C31 C36 C38 109.8(5) . . ?
C39 C36 C38 105.7(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 109.2(6) . . ?
C41 C40 C43 108.4(6) . . ?
C42 C40 C43 107.7(6) . . ?
C41 C40 C33 109.2(5) . . ?
C42 C40 C33 110.1(5) . . ?
C43 C40 C33 112.2(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C46 111.5(5) . . ?
C45 C44 C35 112.5(5) . . ?
C46 C44 C35 110.3(5) . . ?
C45 C44 C47 105.3(5) . . ?
C46 C44 C47 104.7(5) . . ?
C35 C44 C47 112.1(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N14 C48 C49 124.1(5) . . ?
N14 C48 C53 119.0(5) . . ?
C49 C48 C53 116.9(5) . . ?
C50 C49 C48 119.4(5) . . ?
C50 C49 C54 118.1(5) . . ?
C48 C49 C54 122.5(5) . . ?
C51 C50 C49 123.2(6) . . ?
C51 C50 H50A 118.4 . . ?
C49 C50 H50A 118.4 . . ?
C50 C51 C52 116.5(6) . . ?
C50 C51 C58 122.3(6) . . ?
C52 C51 C58 121.0(6) . . ?
C51 C52 C53 122.8(6) . . ?
C51 C52 H52A 118.6 . . ?
C53 C52 H52A 118.6 . . ?
C52 C53 C48 119.2(5) . . ?
C52 C53 C62 119.0(5) . . ?
C48 C53 C62 121.3(5) . . ?
C55 C54 C56 105.9(5) . . ?
C55 C54 C49 112.4(5) . . ?
C56 C54 C49 109.5(5) . . ?
C55 C54 C57 105.5(5) . . ?
C56 C54 C57 110.5(5) . . ?
C49 C54 C57 112.8(5) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C61A C58 C61 67.4(9) . . ?
C61A C58 C59 125.1(9) . . ?
C61 C58 C59 120.8(9) . . ?
C61A C58 C51 111.3(8) . . ?
C61 C58 C51 114.9(8) . . ?
C59 C58 C51 111.1(5) . . ?
C61A C58 C60 41.7(8) . . ?
C61 C58 C60 106.2(9) . . ?
C59 C58 C60 92.3(7) . . ?
C51 C58 C60 108.2(7) . . ?
C61A C58 C60A 103.5(10) . . ?
C61 C58 C60A 36.9(8) . . ?
C59 C58 C60A 93.8(8) . . ?
C51 C58 C60A 109.3(7) . . ?
C60 C58 C60A 136.7(9) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
C58 C60A H60D 109.5 . . ?
C58 C60A H60E 109.5 . . ?
H60D C60A H60E 109.5 . . ?
C58 C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C58 C61A H61D 109.5 . . ?
C58 C61A H61E 109.5 . . ?
H61D C61A H61E 109.5 . . ?
C58 C61A H61F 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C53 C62 C63 108.1(5) . . ?
C53 C62 C65 115.4(5) . . ?
C63 C62 C65 108.2(5) . . ?
C53 C62 C64 112.3(5) . . ?
C63 C62 C64 107.5(5) . . ?
C65 C62 C64 105.0(5) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N23 Sm2 N24 135.86(16) . . ?
N23 Sm2 N22 96.73(16) . . ?
N24 Sm2 N22 101.77(16) . . ?
N23 Sm2 N21 96.40(18) . . ?
N24 Sm2 N21 126.37(16) . . ?
N22 Sm2 N21 78.24(19) . . ?
C102 N21 C106 116.5(5) . . ?
C102 N21 Sm2 122.3(4) . . ?
C106 N21 Sm2 121.0(4) . . ?
C104 N22 C118 117.5(6) . . ?
C104 N22 Sm2 127.1(5) . . ?
C118 N22 Sm2 114.9(3) . . ?
C130 N23 Sm2 154.7(4) . . ?
C130 N23 H23A 102.6 . . ?
Sm2 N23 H23A 102.6 . . ?
C148 N24 Sm2 132.4(4) . . ?
C148 N24 H24B 113.8 . . ?
Sm2 N24 H24B 113.8 . . ?
C104 C101 H10F 109.5 . . ?
C104 C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?
C104 C101 H10H 109.5 . . ?
H10F C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
N21 C102 C103 124.8(7) . . ?
N21 C102 C105 123.4(8) . . ?
C103 C102 C105 109.8(8) . . ?
N21 C102 C05A 114.9(8) . . ?
C103 C102 C05A 119.2(7) . . ?
C105 C102 C05A 27.4(7) . . ?
C104 C103 C102 132.0(6) . . ?
C104 C103 H10B 114.0 . . ?
C102 C103 H10B 114.0 . . ?
N22 C104 C103 122.8(7) . . ?
N22 C104 C101 120.3(7) . . ?
C103 C104 C101 116.9(6) . . ?
C102 C105 H10C 109.5 . . ?
C102 C105 H10D 109.5 . . ?
C102 C105 H10E 109.5 . . ?
C102 C05A H05A 109.5 . . ?
C102 C05A H05B 109.5 . . ?
H05A C05A H05B 109.5 . . ?
C102 C05A H05C 109.5 . . ?
H05A C05A H05C 109.5 . . ?
H05B C05A H05C 109.5 . . ?
C111 C106 C107 121.9(8) . . ?
C111 C106 N21 117.7(9) . . ?
C107 C106 N21 120.3(7) . . ?
C112 C107 C106 118.9(10) . . ?
C112 C107 C108 131.0(13) . . ?
C106 C107 C108 105.9(10) . . ?
C112 C107 C08A 112.5(13) . . ?
C106 C107 C08A 128.5(10) . . ?
C108 C107 C08A 26.6(8) . . ?
C112 C107 C12A 22.5(8) . . ?
C106 C107 C12A 128.2(8) . . ?
C108 C107 C12A 125.8(11) . . ?
C08A C107 C12A 101.2(11) . . ?
C109 C108 C107 127.3(15) . . ?
C109 C108 H10I 116.3 . . ?
C107 C108 H10I 116.3 . . ?
C110 C109 C108 121(2) . . ?
C110 C109 H10K 119.3 . . ?
C108 C109 H10K 119.3 . . ?
C109 C110 C111 122.5(16) . . ?
C09A C08A C107 109.6(15) . . ?
C09A C08A H08A 125.2 . . ?
C107 C08A H08A 125.2 . . ?
C08A C09A H09A 118.4 . . ?
C15A C111 C106 120.9(10) . . ?
C15A C111 C110 118.5(11) . . ?
C106 C111 C110 119.3(10) . . ?
C15A C111 C115 20.1(9) . . ?
C106 C111 C115 121.4(8) . . ?
C110 C111 C115 118.5(9) . . ?
C107 C112 C114 105.0(13) . . ?
C107 C112 C113 114.8(14) . . ?
C114 C112 C113 109.6(14) . . ?
C107 C112 H11A 109.1 . . ?
C114 C112 H11A 109.1 . . ?
C113 C112 H11A 109.1 . . ?
C116 C115 C117 111.3(13) . . ?
C116 C115 C111 109.6(12) . . ?
C117 C115 C111 107.9(12) . . ?
C116 C115 H11H 109.3 . . ?
C117 C115 H11H 109.3 . . ?
C111 C115 H11H 109.3 . . ?
C14A C12A C13A 110.8(14) . . ?
C14A C12A C107 120.8(12) . . ?
C13A C12A C107 108.5(12) . . ?
C14A C12A H12B 105.1 . . ?
C13A C12A H12B 105.1 . . ?
C107 C12A H12B 105.1 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C13A H13G 109.5 . . ?
H13E C13A H13G 109.5 . . ?
H13F C13A H13G 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12A C14A H14G 109.5 . . ?
H14E C14A H14G 109.5 . . ?
H14F C14A H14G 109.5 . . ?
C111 C15A C17A 115.6(15) . . ?
C111 C15A H15B 107.6 . . ?
C17A C15A H15B 107.6 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C119 C118 C123 120.5(7) . . ?
C119 C118 N22 119.7(7) . . ?
C123 C118 N22 119.7(6) . . ?
C118 C119 C120 118.5(8) . . ?
C118 C119 C124 120.4(8) . . ?
C120 C119 C124 120.9(8) . . ?
C121 C120 C119 120.3(8) . . ?
C121 C120 H12C 119.9 . . ?
C119 C120 H12C 119.9 . . ?
C122 C121 C120 120.4(10) . . ?
C122 C121 H12D 119.8 . . ?
C120 C121 H12D 119.8 . . ?
C121 C122 C123 122.9(9) . . ?
C121 C122 H12E 118.6 . . ?
C123 C122 H12E 118.6 . . ?
C122 C123 C118 117.3(7) . . ?
C122 C123 C127 118.3(7) . . ?
C118 C123 C127 124.4(7) . . ?
C119 C124 C125 115.0(7) . . ?
C119 C124 C126 104.0(9) . . ?
C125 C124 C126 105.7(7) . . ?
C119 C124 H124 110.6 . . ?
C125 C124 H124 110.6 . . ?
C126 C124 H124 110.6 . . ?
C124 C125 H12F 109.5 . . ?
C124 C125 H12G 109.5 . . ?
H12F C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
H12F C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C123 C127 C128 113.2(6) . . ?
C123 C127 C129 112.7(7) . . ?
C128 C127 C129 110.2(7) . . ?
C123 C127 H12L 106.8 . . ?
C128 C127 H12L 106.8 . . ?
C129 C127 H12L 106.8 . . ?
C127 C128 H12M 109.5 . . ?
C127 C128 H12N 109.5 . . ?
H12M C128 H12N 109.5 . . ?
C127 C128 H12O 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
C127 C129 H12P 109.5 . . ?
C127 C129 H12Q 109.5 . . ?
H12P C129 H12Q 109.5 . . ?
C127 C129 H12R 109.5 . . ?
H12P C129 H12R 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
C135 C130 N23 119.5(5) . . ?
C135 C130 C131 118.2(5) . . ?
N23 C130 C131 122.3(5) . . ?
C132 C131 C130 118.4(5) . . ?
C132 C131 C136 118.0(5) . . ?
C130 C131 C136 123.6(5) . . ?
C133 C132 C131 124.0(6) . . ?
C133 C132 H13H 118.0 . . ?
C131 C132 H13H 118.0 . . ?
C132 C133 C134 116.4(6) . . ?
C132 C133 C140 124.4(6) . . ?
C134 C133 C140 119.2(6) . . ?
C135 C134 C133 123.1(6) . . ?
C135 C134 H13I 118.4 . . ?
C133 C134 H13I 118.4 . . ?
C134 C135 C130 119.0(6) . . ?
C134 C135 C144 117.5(5) . . ?
C130 C135 C144 123.5(5) . . ?
C138 C136 C137 110.4(6) . . ?
C138 C136 C139 104.4(5) . . ?
C137 C136 C139 104.7(6) . . ?
C138 C136 C131 112.6(6) . . ?
C137 C136 C131 111.6(5) . . ?
C139 C136 C131 112.6(6) . . ?
C136 C137 H13J 109.5 . . ?
C136 C137 H13K 109.5 . . ?
H13J C137 H13K 109.5 . . ?
C136 C137 H13L 109.5 . . ?
H13J C137 H13L 109.5 . . ?
H13K C137 H13L 109.5 . . ?
C136 C138 H13M 109.5 . . ?
C136 C138 H13N 109.5 . . ?
H13M C138 H13N 109.5 . . ?
C136 C138 H13O 109.5 . . ?
H13M C138 H13O 109.5 . . ?
H13N C138 H13O 109.5 . . ?
C136 C139 H13P 109.5 . . ?
C136 C139 H13Q 109.5 . . ?
H13P C139 H13Q 109.5 . . ?
C136 C139 H13R 109.5 . . ?
H13P C139 H13R 109.5 . . ?
H13Q C139 H13R 109.5 . . ?
C141 C140 C142 108.9(7) . . ?
C141 C140 C143 110.4(7) . . ?
C142 C140 C143 107.2(6) . . ?
C141 C140 C133 110.5(6) . . ?
C142 C140 C133 111.3(6) . . ?
C143 C140 C133 108.6(6) . . ?
C140 C141 H14H 109.5 . . ?
C140 C141 H14I 109.5 . . ?
H14H C141 H14I 109.5 . . ?
C140 C141 H14J 109.5 . . ?
H14H C141 H14J 109.5 . . ?
H14I C141 H14J 109.5 . . ?
C140 C142 H14K 109.5 . . ?
C140 C142 H14L 109.5 . . ?
H14K C142 H14L 109.5 . . ?
C140 C142 H14M 109.5 . . ?
H14K C142 H14M 109.5 . . ?
H14L C142 H14M 109.5 . . ?
C140 C143 H14N 109.5 . . ?
C140 C143 H14O 109.5 . . ?
H14N C143 H14O 109.5 . . ?
C140 C143 H14P 109.5 . . ?
H14N C143 H14P 109.5 . . ?
H14O C143 H14P 109.5 . . ?
C147 C144 C145 111.1(6) . . ?
C147 C144 C146 105.8(7) . . ?
C145 C144 C146 107.2(6) . . ?
C147 C144 C135 110.4(5) . . ?
C145 C144 C135 110.4(6) . . ?
C146 C144 C135 111.9(5) . . ?
C144 C145 H14Q 109.5 . . ?
C144 C145 H14R 109.5 . . ?
H14Q C145 H14R 109.5 . . ?
C144 C145 H14S 109.5 . . ?
H14Q C145 H14S 109.5 . . ?
H14R C145 H14S 109.5 . . ?
C144 C146 H14T 109.5 . . ?
C144 C146 H14U 109.5 . . ?
H14T C146 H14U 109.5 . . ?
C144 C146 H14V 109.5 . . ?
H14T C146 H14V 109.5 . . ?
H14U C146 H14V 109.5 . . ?
C144 C147 H14W 109.5 . . ?
C144 C147 H14X 109.5 . . ?
H14W C147 H14X 109.5 . . ?
C144 C147 H14Y 109.5 . . ?
H14W C147 H14Y 109.5 . . ?
H14X C147 H14Y 109.5 . . ?
N24 C148 C153 120.1(5) . . ?
N24 C148 C149 123.6(5) . . ?
C153 C148 C149 116.2(5) . . ?
C150 C149 C148 118.2(5) . . ?
C150 C149 C154 118.9(5) . . ?
C148 C149 C154 122.9(5) . . ?
C149 C150 C151 124.6(6) . . ?
C149 C150 H15C 117.7 . . ?
C151 C150 H15C 117.7 . . ?
C152 C151 C150 115.4(6) . . ?
C152 C151 C158 124.0(6) . . ?
C150 C151 C158 120.6(6) . . ?
C151 C152 C153 123.3(6) . . ?
C151 C152 H15D 118.4 . . ?
C153 C152 H15D 118.4 . . ?
C152 C153 C148 119.6(5) . . ?
C152 C153 C162 119.4(5) . . ?
C148 C153 C162 120.6(5) . . ?
C157 C154 C156 105.8(6) . . ?
C157 C154 C149 112.0(5) . . ?
C156 C154 C149 109.9(5) . . ?
C157 C154 C155 106.9(6) . . ?
C156 C154 C155 110.8(6) . . ?
C149 C154 C155 111.2(5) . . ?
C154 C155 H15E 109.5 . . ?
C154 C155 H15F 109.5 . . ?
H15E C155 H15F 109.5 . . ?
C154 C155 H15G 109.5 . . ?
H15E C155 H15G 109.5 . . ?
H15F C155 H15G 109.5 . . ?
C154 C156 H15H 109.5 . . ?
C154 C156 H15I 109.5 . . ?
H15H C156 H15I 109.5 . . ?
C154 C156 H15J 109.5 . . ?
H15H C156 H15J 109.5 . . ?
H15I C156 H15J 109.5 . . ?
C154 C157 H15K 109.5 . . ?
C154 C157 H15L 109.5 . . ?
H15K C157 H15L 109.5 . . ?
C154 C157 H15M 109.5 . . ?
H15K C157 H15M 109.5 . . ?
H15L C157 H15M 109.5 . . ?
C60B C158 C159 81.7(10) . . ?
C60B C158 C161 118.5(9) . . ?
C159 C158 C161 117.3(9) . . ?
C60B C158 C151 111.1(9) . . ?
C159 C158 C151 114.9(9) . . ?
C161 C158 C151 110.6(5) . . ?
C60B C158 C59A 107.4(10) . . ?
C159 C158 C59A 26.1(8) . . ?
C161 C158 C59A 99.8(7) . . ?
C151 C158 C59A 108.3(7) . . ?
C60B C158 C160 27.4(9) . . ?
C159 C158 C160 108.2(9) . . ?
C161 C158 C160 98.9(7) . . ?
C151 C158 C160 104.8(7) . . ?
C59A C158 C160 132.8(9) . . ?
C158 C159 H15N 109.5 . . ?
C158 C159 H15O 109.5 . . ?
C158 C159 H15P 109.5 . . ?
C158 C160 H16G 109.5 . . ?
C158 C160 H16H 109.5 . . ?
C158 C160 H16I 109.5 . . ?
C158 C59A H59D 109.5 . . ?
C158 C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
C158 C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C158 C60B H60G 109.5 . . ?
C158 C60B H60H 109.5 . . ?
H60G C60B H60H 109.5 . . ?
C158 C60B H60I 109.5 . . ?
H60G C60B H60I 109.5 . . ?
H60H C60B H60I 109.5 . . ?
C158 C161 H16J 109.5 . . ?
C158 C161 H16K 109.5 . . ?
H16J C161 H16K 109.5 . . ?
C158 C161 H16L 109.5 . . ?
H16J C161 H16L 109.5 . . ?
H16K C161 H16L 109.5 . . ?
C163 C162 C165 108.7(5) . . ?
C163 C162 C164 107.0(5) . . ?
C165 C162 C164 107.2(5) . . ?
C163 C162 C153 113.9(5) . . ?
C165 C162 C153 108.2(5) . . ?
C164 C162 C153 111.7(5) . . ?
C162 C163 H16M 109.5 . . ?
C162 C163 H16N 109.5 . . ?
H16M C163 H16N 109.5 . . ?
C162 C163 H16O 109.5 . . ?
H16M C163 H16O 109.5 . . ?
H16N C163 H16O 109.5 . . ?
C162 C164 H16P 109.5 . . ?
C162 C164 H16Q 109.5 . . ?
H16P C164 H16Q 109.5 . . ?
C162 C164 H16R 109.5 . . ?
H16P C164 H16R 109.5 . . ?
H16Q C164 H16R 109.5 . . ?
C162 C165 H16S 109.5 . . ?
C162 C165 H16T 109.5 . . ?
H16S C165 H16T 109.5 . . ?
C162 C165 H16U 109.5 . . ?
H16S C165 H16U 109.5 . . ?
H16T C165 H16U 109.5 . . ?
C201 C202 C203 154(2) . . ?
C204 C203 C202 140.0(18) . . ?
C203 C204 C205 139.0(18) . . ?
C206 C207 C208 155(2) . . ?
C206 C207 C208 88.6(15) . 3_666 ?
C208 C207 C208 66.9(15) . 3_666 ?
C207 C208 C207 113.2(15) . 3_666 ?
C207 C208 C208 58.6(13) . 3_666 ?
C207 C208 C208 54.5(12) 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 N13 2.260(4) . ?
Sm1 N14 2.311(5) . ?
Sm1 N12 2.384(5) . ?
Sm1 N11 2.445(5) . ?
N11 C2 1.341(7) . ?
N11 C6 1.456(7) . ?
N12 C4 1.327(7) . ?
N12 C18 1.439(7) . ?
N13 C30 1.427(7) . ?
N13 H13A 0.8800 . ?
N14 C48 1.394(6) . ?
N14 H14A 0.8800 . ?
C1 C2 1.524(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.400(8) . ?
C3 C4 1.394(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.528(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.398(8) . ?
C6 C11 1.416(8) . ?
C7 C8 1.405(8) . ?
C7 C12 1.518(8) . ?
C8 C9 1.376(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.382(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.398(8) . ?
C10 H10A 0.9500 . ?
C11 C15 1.517(8) . ?
C12 C14 1.530(9) . ?
C12 C13 1.532(9) . ?
C12 H12A 1.0000 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C15 C17 1.521(9) . ?
C15 C16 1.532(9) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.410(8) . ?
C18 C23 1.428(8) . ?
C19 C20 1.392(8) . ?
C19 C24 1.527(8) . ?
C20 C21 1.378(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.386(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.381(8) . ?
C22 H22A 0.9500 . ?
C23 C27 1.507(8) . ?
C24 C25 1.520(8) . ?
C24 C26 1.529(8) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.517(9) . ?
C27 C29 1.548(9) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.418(7) . ?
C30 C35 1.437(7) . ?
C31 C32 1.394(7) . ?
C31 C36 1.530(7) . ?
C32 C33 1.389(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.385(8) . ?
C33 C40 1.536(8) . ?
C34 C35 1.395(7) . ?
C34 H34A 0.9500 . ?
C35 C44 1.555(8) . ?
C36 C37 1.527(9) . ?
C36 C39 1.539(8) . ?
C36 C38 1.541(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.529(9) . ?
C40 C42 1.531(9) . ?
C40 C43 1.532(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.521(8) . ?
C44 C46 1.543(8) . ?
C44 C47 1.571(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.420(8) . ?
C48 C53 1.430(8) . ?
C49 C50 1.399(8) . ?
C49 C54 1.550(8) . ?
C50 C51 1.378(8) . ?
C50 H50A 0.9500 . ?
C51 C52 1.392(8) . ?
C51 C58 1.536(8) . ?
C52 C53 1.397(8) . ?
C52 H52A 0.9500 . ?
C53 C62 1.537(8) . ?
C54 C55 1.537(8) . ?
C54 C56 1.542(8) . ?
C54 C57 1.554(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C61A 1.440(16) . ?
C58 C61 1.447(16) . ?
C58 C59 1.487(9) . ?
C58 C60 1.658(14) . ?
C58 C60A 1.660(16) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C62 C63 1.545(8) . ?
C62 C65 1.546(8) . ?
C62 C64 1.548(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
Sm2 N23 2.253(5) . ?
Sm2 N24 2.334(4) . ?
Sm2 N22 2.354(5) . ?
Sm2 N21 2.432(5) . ?
N21 C102 1.341(8) . ?
N21 C106 1.456(9) . ?
N22 C104 1.333(8) . ?
N22 C118 1.458(8) . ?
N23 C130 1.425(7) . ?
N23 H23A 0.8800 . ?
N24 C148 1.389(7) . ?
N24 H24B 0.8800 . ?
C101 C104 1.512(10) . ?
C101 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C102 C103 1.398(10) . ?
C102 C105 1.506(15) . ?
C102 C05A 1.638(15) . ?
C103 C104 1.374(9) . ?
C103 H10B 0.9500 . ?
C105 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C05A H05A 0.9800 . ?
C05A H05B 0.9800 . ?
C05A H05C 0.9800 . ?
C106 C111 1.401(11) . ?
C106 C107 1.415(12) . ?
C107 C112 1.322(17) . ?
C107 C108 1.429(17) . ?
C107 C08A 1.480(18) . ?
C107 C12A 1.742(18) . ?
C108 C109 1.40(2) . ?
C108 H10I 0.9500 . ?
C109 C110 1.072(18) . ?
C109 H10K 0.9500 . ?
C110 C111 1.412(11) . ?
C08A C09A 1.40(2) . ?
C08A H08A 0.9500 . ?
C09A H09A 0.9500 . ?
C111 C15A 1.264(16) . ?
C111 C115 1.798(18) . ?
C112 C114 1.51(2) . ?
C112 C113 1.54(2) . ?
C112 H11A 1.0000 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C115 C116 1.303(16) . ?
C115 C117 1.53(2) . ?
C115 H11H 1.0000 . ?
C116 H11I 0.9800 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C117 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C12A C14A 1.51(2) . ?
C12A C13A 1.53(2) . ?
C12A H12B 1.0000 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C13A H13G 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C14A H14G 0.9800 . ?
C15A C17A 1.56(2) . ?
C15A H15B 1.0000 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C118 C119 1.401(9) . ?
C118 C123 1.406(9) . ?
C119 C120 1.410(11) . ?
C119 C124 1.509(12) . ?
C120 C121 1.368(12) . ?
C120 H12C 0.9500 . ?
C121 C122 1.342(11) . ?
C121 H12D 0.9500 . ?
C122 C123 1.393(9) . ?
C122 H12E 0.9500 . ?
C123 C127 1.503(9) . ?
C124 C125 1.526(11) . ?
C124 C126 1.663(15) . ?
C124 H124 1.0000 . ?
C125 H12F 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C127 C128 1.513(10) . ?
C127 C129 1.519(9) . ?
C127 H12L 1.0000 . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?
C129 H12P 0.9800 . ?
C129 H12Q 0.9800 . ?
C129 H12R 0.9800 . ?
C130 C135 1.424(8) . ?
C130 C131 1.426(8) . ?
C131 C132 1.388(8) . ?
C131 C136 1.545(8) . ?
C132 C133 1.376(8) . ?
C132 H13H 0.9500 . ?
C133 C134 1.398(8) . ?
C133 C140 1.542(8) . ?
C134 C135 1.382(8) . ?
C134 H13I 0.9500 . ?
C135 C144 1.562(8) . ?
C136 C138 1.538(9) . ?
C136 C137 1.539(9) . ?
C136 C139 1.545(8) . ?
C137 H13J 0.9800 . ?
C137 H13K 0.9800 . ?
C137 H13L 0.9800 . ?
C138 H13M 0.9800 . ?
C138 H13N 0.9800 . ?
C138 H13O 0.9800 . ?
C139 H13P 0.9800 . ?
C139 H13Q 0.9800 . ?
C139 H13R 0.9800 . ?
C140 C141 1.515(10) . ?
C140 C142 1.520(9) . ?
C140 C143 1.535(9) . ?
C141 H14H 0.9800 . ?
C141 H14I 0.9800 . ?
C141 H14J 0.9800 . ?
C142 H14K 0.9800 . ?
C142 H14L 0.9800 . ?
C142 H14M 0.9800 . ?
C143 H14N 0.9800 . ?
C143 H14O 0.9800 . ?
C143 H14P 0.9800 . ?
C144 C147 1.525(10) . ?
C144 C145 1.528(10) . ?
C144 C146 1.538(9) . ?
C145 H14Q 0.9800 . ?
C145 H14R 0.9800 . ?
C145 H14S 0.9800 . ?
C146 H14T 0.9800 . ?
C146 H14U 0.9800 . ?
C146 H14V 0.9800 . ?
C147 H14W 0.9800 . ?
C147 H14X 0.9800 . ?
C147 H14Y 0.9800 . ?
C148 C153 1.420(8) . ?
C148 C149 1.443(8) . ?
C149 C150 1.385(8) . ?
C149 C154 1.545(8) . ?
C150 C151 1.388(8) . ?
C150 H15C 0.9500 . ?
C151 C152 1.384(8) . ?
C151 C158 1.534(8) . ?
C152 C153 1.395(8) . ?
C152 H15D 0.9500 . ?
C153 C162 1.563(8) . ?
C154 C157 1.530(8) . ?
C154 C156 1.530(9) . ?
C154 C155 1.547(8) . ?
C155 H15E 0.9800 . ?
C155 H15F 0.9800 . ?
C155 H15G 0.9800 . ?
C156 H15H 0.9800 . ?
C156 H15I 0.9800 . ?
C156 H15J 0.9800 . ?
C157 H15K 0.9800 . ?
C157 H15L 0.9800 . ?
C157 H15M 0.9800 . ?
C158 C60B 1.399(18) . ?
C158 C159 1.414(16) . ?
C158 C161 1.524(9) . ?
C158 C59A 1.687(17) . ?
C158 C160 1.691(15) . ?
C159 H15N 0.9800 . ?
C159 H15O 0.9800 . ?
C159 H15P 0.9800 . ?
C160 H16G 0.9800 . ?
C160 H16H 0.9800 . ?
C160 H16I 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60B H60G 0.9800 . ?
C60B H60H 0.9800 . ?
C60B H60I 0.9800 . ?
C161 H16J 0.9800 . ?
C161 H16K 0.9800 . ?
C161 H16L 0.9800 . ?
C162 C163 1.526(8) . ?
C162 C165 1.531(8) . ?
C162 C164 1.549(8) . ?
C163 H16M 0.9800 . ?
C163 H16N 0.9800 . ?
C163 H16O 0.9800 . ?
C164 H16P 0.9800 . ?
C164 H16Q 0.9800 . ?
C164 H16R 0.9800 . ?
C165 H16S 0.9800 . ?
C165 H16T 0.9800 . ?
C165 H16U 0.9800 . ?
C201 C202 1.22(2) . ?
C202 C203 1.37(2) . ?
C203 C204 1.284(18) . ?
C204 C205 1.413(19) . ?
C206 C207 1.45(2) . ?
C207 C208 1.60(2) . ?
C207 C208 1.68(2) 3_666 ?
C208 C207 1.68(2) 3_666 ?
C208 C208 1.81(4) 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
N13 Sm1 N11 C2 63.2(4) . . . . ?
N14 Sm1 N11 C2 -131.6(4) . . . . ?
N12 Sm1 N11 C2 -35.5(4) . . . . ?
N13 Sm1 N11 C6 -108.0(4) . . . . ?
N14 Sm1 N11 C6 57.2(4) . . . . ?
N12 Sm1 N11 C6 153.3(4) . . . . ?
N13 Sm1 N12 C4 -62.6(5) . . . . ?
N14 Sm1 N12 C4 159.0(4) . . . . ?
N11 Sm1 N12 C4 35.0(4) . . . . ?
N13 Sm1 N12 C18 109.3(4) . . . . ?
N14 Sm1 N12 C18 -29.1(4) . . . . ?
N11 Sm1 N12 C18 -153.2(4) . . . . ?
N14 Sm1 N13 C30 -15.8(12) . . . . ?
N12 Sm1 N13 C30 -131.6(11) . . . . ?
N11 Sm1 N13 C30 147.4(11) . . . . ?
N13 Sm1 N14 C48 40.8(6) . . . . ?
N12 Sm1 N14 C48 156.2(5) . . . . ?
N11 Sm1 N14 C48 -118.9(5) . . . . ?
C6 N11 C2 C3 -167.3(5) . . . . ?
Sm1 N11 C2 C3 21.1(8) . . . . ?
C6 N11 C2 C1 11.3(8) . . . . ?
Sm1 N11 C2 C1 -160.3(4) . . . . ?
N11 C2 C3 C4 15.4(11) . . . . ?
C1 C2 C3 C4 -163.3(6) . . . . ?
C18 N12 C4 C3 169.2(6) . . . . ?
Sm1 N12 C4 C3 -19.1(8) . . . . ?
C18 N12 C4 C5 -8.9(8) . . . . ?
Sm1 N12 C4 C5 162.8(4) . . . . ?
C2 C3 C4 N12 -17.4(11) . . . . ?
C2 C3 C4 C5 160.8(6) . . . . ?
C2 N11 C6 C7 -93.2(7) . . . . ?
Sm1 N11 C6 C7 78.2(6) . . . . ?
C2 N11 C6 C11 90.3(7) . . . . ?
Sm1 N11 C6 C11 -98.3(5) . . . . ?
C11 C6 C7 C8 1.8(9) . . . . ?
N11 C6 C7 C8 -174.5(5) . . . . ?
C11 C6 C7 C12 -178.3(6) . . . . ?
N11 C6 C7 C12 5.4(9) . . . . ?
C6 C7 C8 C9 -0.4(9) . . . . ?
C12 C7 C8 C9 179.7(6) . . . . ?
C7 C8 C9 C10 -0.9(10) . . . . ?
C8 C9 C10 C11 0.7(10) . . . . ?
C9 C10 C11 C6 0.7(10) . . . . ?
C9 C10 C11 C15 -178.7(6) . . . . ?
C7 C6 C11 C10 -2.0(9) . . . . ?
N11 C6 C11 C10 174.5(5) . . . . ?
C7 C6 C11 C15 177.4(6) . . . . ?
N11 C6 C11 C15 -6.1(8) . . . . ?
C6 C7 C12 C14 111.2(7) . . . . ?
C8 C7 C12 C14 -68.9(8) . . . . ?
C6 C7 C12 C13 -125.8(6) . . . . ?
C8 C7 C12 C13 54.1(8) . . . . ?
C10 C11 C15 C17 -51.0(8) . . . . ?
C6 C11 C15 C17 129.6(6) . . . . ?
C10 C11 C15 C16 72.7(8) . . . . ?
C6 C11 C15 C16 -106.7(7) . . . . ?
C4 N12 C18 C19 -101.3(6) . . . . ?
Sm1 N12 C18 C19 86.6(5) . . . . ?
C4 N12 C18 C23 80.6(7) . . . . ?
Sm1 N12 C18 C23 -91.5(5) . . . . ?
C23 C18 C19 C20 -0.2(8) . . . . ?
N12 C18 C19 C20 -178.3(5) . . . . ?
C23 C18 C19 C24 -177.4(5) . . . . ?
N12 C18 C19 C24 4.4(8) . . . . ?
C18 C19 C20 C21 -1.1(9) . . . . ?
C24 C19 C20 C21 176.1(5) . . . . ?
C19 C20 C21 C22 1.9(9) . . . . ?
C20 C21 C22 C23 -1.3(9) . . . . ?
C21 C22 C23 C18 0.1(9) . . . . ?
C21 C22 C23 C27 -178.3(6) . . . . ?
C19 C18 C23 C22 0.6(8) . . . . ?
N12 C18 C23 C22 178.8(5) . . . . ?
C19 C18 C23 C27 179.0(5) . . . . ?
N12 C18 C23 C27 -2.8(9) . . . . ?
C20 C19 C24 C25 27.1(8) . . . . ?
C18 C19 C24 C25 -155.7(6) . . . . ?
C20 C19 C24 C26 -97.6(7) . . . . ?
C18 C19 C24 C26 79.6(7) . . . . ?
C22 C23 C27 C28 -69.7(8) . . . . ?
C18 C23 C27 C28 111.9(7) . . . . ?
C22 C23 C27 C29 53.4(8) . . . . ?
C18 C23 C27 C29 -125.0(7) . . . . ?
Sm1 N13 C30 C31 -6.6(14) . . . . ?
Sm1 N13 C30 C35 172.1(8) . . . . ?
N13 C30 C31 C32 175.1(5) . . . . ?
C35 C30 C31 C32 -3.7(8) . . . . ?
N13 C30 C31 C36 -2.9(8) . . . . ?
C35 C30 C31 C36 178.3(5) . . . . ?
C30 C31 C32 C33 2.2(9) . . . . ?
C36 C31 C32 C33 -179.7(6) . . . . ?
C31 C32 C33 C34 0.5(9) . . . . ?
C31 C32 C33 C40 -176.9(6) . . . . ?
C32 C33 C34 C35 -1.8(9) . . . . ?
C40 C33 C34 C35 175.5(6) . . . . ?
C33 C34 C35 C30 0.3(9) . . . . ?
C33 C34 C35 C44 178.9(6) . . . . ?
C31 C30 C35 C34 2.5(8) . . . . ?
N13 C30 C35 C34 -176.2(5) . . . . ?
C31 C30 C35 C44 -176.1(5) . . . . ?
N13 C30 C35 C44 5.2(9) . . . . ?
C32 C31 C36 C37 -112.7(6) . . . . ?
C30 C31 C36 C37 65.3(7) . . . . ?
C32 C31 C36 C39 5.4(8) . . . . ?
C30 C31 C36 C39 -176.6(6) . . . . ?
C32 C31 C36 C38 123.3(6) . . . . ?
C30 C31 C36 C38 -58.7(7) . . . . ?
C34 C33 C40 C41 -110.8(7) . . . . ?
C32 C33 C40 C41 66.3(8) . . . . ?
C34 C33 C40 C42 129.3(7) . . . . ?
C32 C33 C40 C42 -53.6(8) . . . . ?
C34 C33 C40 C43 9.3(9) . . . . ?
C32 C33 C40 C43 -173.5(6) . . . . ?
C34 C35 C44 C45 -120.4(6) . . . . ?
C30 C35 C44 C45 58.2(8) . . . . ?
C34 C35 C44 C46 114.3(6) . . . . ?
C30 C35 C44 C46 -67.1(7) . . . . ?
C34 C35 C44 C47 -1.9(8) . . . . ?
C30 C35 C44 C47 176.6(5) . . . . ?
Sm1 N14 C48 C49 -114.3(6) . . . . ?
Sm1 N14 C48 C53 62.3(7) . . . . ?
N14 C48 C49 C50 163.3(5) . . . . ?
C53 C48 C49 C50 -13.4(8) . . . . ?
N14 C48 C49 C54 -18.3(8) . . . . ?
C53 C48 C49 C54 165.0(5) . . . . ?
C48 C49 C50 C51 2.0(9) . . . . ?
C54 C49 C50 C51 -176.5(6) . . . . ?
C49 C50 C51 C52 8.1(9) . . . . ?
C49 C50 C51 C58 -176.1(5) . . . . ?
C50 C51 C52 C53 -6.5(9) . . . . ?
C58 C51 C52 C53 177.7(5) . . . . ?
C51 C52 C53 C48 -5.1(9) . . . . ?
C51 C52 C53 C62 166.9(5) . . . . ?
N14 C48 C53 C52 -162.0(5) . . . . ?
C49 C48 C53 C52 14.9(8) . . . . ?
N14 C48 C53 C62 26.3(8) . . . . ?
C49 C48 C53 C62 -156.9(5) . . . . ?
C50 C49 C54 C55 4.9(8) . . . . ?
C48 C49 C54 C55 -173.5(6) . . . . ?
C50 C49 C54 C56 122.4(6) . . . . ?
C48 C49 C54 C56 -56.1(7) . . . . ?
C50 C49 C54 C57 -114.2(6) . . . . ?
C48 C49 C54 C57 67.4(7) . . . . ?
C50 C51 C58 C61A -90.4(11) . . . . ?
C52 C51 C58 C61A 85.3(10) . . . . ?
C50 C51 C58 C61 -16.2(11) . . . . ?
C52 C51 C58 C61 159.4(9) . . . . ?
C50 C51 C58 C59 125.4(7) . . . . ?
C52 C51 C58 C59 -58.9(9) . . . . ?
C50 C51 C58 C60 -134.7(8) . . . . ?
C52 C51 C58 C60 40.9(9) . . . . ?
C50 C51 C58 C60A 23.3(10) . . . . ?
C52 C51 C58 C60A -161.1(8) . . . . ?
C52 C53 C62 C63 -109.5(6) . . . . ?
C48 C53 C62 C63 62.2(7) . . . . ?
C52 C53 C62 C65 129.2(6) . . . . ?
C48 C53 C62 C65 -59.0(7) . . . . ?
C52 C53 C62 C64 8.9(7) . . . . ?
C48 C53 C62 C64 -179.3(5) . . . . ?
N23 Sm2 N21 C102 63.2(6) . . . . ?
N24 Sm2 N21 C102 -128.4(6) . . . . ?
N22 Sm2 N21 C102 -32.3(6) . . . . ?
N23 Sm2 N21 C106 -110.4(6) . . . . ?
N24 Sm2 N21 C106 58.0(7) . . . . ?
N22 Sm2 N21 C106 154.0(6) . . . . ?
N23 Sm2 N22 C104 -63.7(5) . . . . ?
N24 Sm2 N22 C104 156.6(5) . . . . ?
N21 Sm2 N22 C104 31.5(5) . . . . ?
N23 Sm2 N22 C118 107.6(4) . . . . ?
N24 Sm2 N22 C118 -32.2(4) . . . . ?
N21 Sm2 N22 C118 -157.3(4) . . . . ?
N24 Sm2 N23 C130 5.1(11) . . . . ?
N22 Sm2 N23 C130 -109.5(9) . . . . ?
N21 Sm2 N23 C130 171.7(9) . . . . ?
N23 Sm2 N24 C148 43.6(6) . . . . ?
N22 Sm2 N24 C148 156.3(5) . . . . ?
N21 Sm2 N24 C148 -119.7(5) . . . . ?
C106 N21 C102 C103 -165.7(8) . . . . ?
Sm2 N21 C102 C103 20.4(11) . . . . ?
C106 N21 C102 C105 -3.4(14) . . . . ?
Sm2 N21 C102 C105 -177.2(8) . . . . ?
C106 N21 C102 C05A 26.6(11) . . . . ?
Sm2 N21 C102 C05A -147.3(7) . . . . ?
N21 C102 C103 C104 13.6(14) . . . . ?
C105 C102 C103 C104 -150.8(9) . . . . ?
C05A C102 C103 C104 -179.3(9) . . . . ?
C118 N22 C104 C103 172.5(6) . . . . ?
Sm2 N22 C104 C103 -16.4(9) . . . . ?
C118 N22 C104 C101 -5.5(9) . . . . ?
Sm2 N22 C104 C101 165.5(5) . . . . ?
C102 C103 C104 N22 -16.9(13) . . . . ?
C102 C103 C104 C101 161.2(8) . . . . ?
C102 N21 C106 C111 90.5(8) . . . . ?
Sm2 N21 C106 C111 -95.5(7) . . . . ?
C102 N21 C106 C107 -93.6(9) . . . . ?
Sm2 N21 C106 C107 80.4(8) . . . . ?
C111 C106 C107 C112 -168.1(11) . . . . ?
N21 C106 C107 C112 16.1(14) . . . . ?
C111 C106 C107 C108 -8.8(12) . . . . ?
N21 C106 C107 C108 175.4(8) . . . . ?
C111 C106 C107 C08A 7.1(15) . . . . ?
N21 C106 C107 C08A -168.7(10) . . . . ?
C111 C106 C107 C12A 167.2(9) . . . . ?
N21 C106 C107 C12A -8.6(13) . . . . ?
C112 C107 C108 C109 170.8(17) . . . . ?
C106 C107 C108 C109 15.0(19) . . . . ?
C08A C107 C108 C109 -136(3) . . . . ?
C12A C107 C108 C109 -161.1(15) . . . . ?
C107 C108 C109 C110 -13(3) . . . . ?
C108 C109 C110 C111 3(3) . . . . ?
C112 C107 C08A C09A 161.6(14) . . . . ?
C106 C107 C08A C09A -13.9(19) . . . . ?
C108 C107 C08A C09A 22.2(18) . . . . ?
C12A C107 C08A C09A -178.1(12) . . . . ?
C107 C106 C111 C15A 168.6(11) . . . . ?
N21 C106 C111 C15A -15.5(14) . . . . ?
C107 C106 C111 C110 1.6(12) . . . . ?
N21 C106 C111 C110 177.4(7) . . . . ?
C107 C106 C111 C115 -167.8(9) . . . . ?
N21 C106 C111 C115 8.0(11) . . . . ?
C109 C110 C111 C15A -164.9(17) . . . . ?
C109 C110 C111 C106 2(2) . . . . ?
C109 C110 C111 C115 172.1(16) . . . . ?
C106 C107 C112 C114 -133.2(11) . . . . ?
C108 C107 C112 C114 73.5(19) . . . . ?
C08A C107 C112 C114 50.8(16) . . . . ?
C12A C107 C112 C114 -12(2) . . . . ?
C106 C107 C112 C113 106.4(14) . . . . ?
C108 C107 C112 C113 -47(2) . . . . ?
C08A C107 C112 C113 -69.5(18) . . . . ?
C12A C107 C112 C113 -133(3) . . . . ?
C15A C111 C115 C116 -116(3) . . . . ?
C106 C111 C115 C116 148.9(10) . . . . ?
C110 C111 C115 C116 -20.6(15) . . . . ?
C15A C111 C115 C117 5(3) . . . . ?
C106 C111 C115 C117 -89.7(12) . . . . ?
C110 C111 C115 C117 100.9(12) . . . . ?
C112 C107 C12A C14A 168(4) . . . . ?
C106 C107 C12A C14A -118.8(14) . . . . ?
C108 C107 C12A C14A 56.4(17) . . . . ?
C08A C107 C12A C14A 45.4(15) . . . . ?
C112 C107 C12A C13A 39(2) . . . . ?
C106 C107 C12A C13A 111.7(12) . . . . ?
C108 C107 C12A C13A -73.1(16) . . . . ?
C08A C107 C12A C13A -84.1(14) . . . . ?
C106 C111 C15A C17A -99.6(15) . . . . ?
C110 C111 C15A C17A 67.6(17) . . . . ?
C115 C111 C15A C17A 163(4) . . . . ?
C104 N22 C118 C119 -91.6(7) . . . . ?
Sm2 N22 C118 C119 96.2(6) . . . . ?
C104 N22 C118 C123 91.1(7) . . . . ?
Sm2 N22 C118 C123 -81.1(6) . . . . ?
C123 C118 C119 C120 -2.3(10) . . . . ?
N22 C118 C119 C120 -179.6(6) . . . . ?
C123 C118 C119 C124 -178.1(7) . . . . ?
N22 C118 C119 C124 4.7(9) . . . . ?
C118 C119 C120 C121 2.5(11) . . . . ?
C124 C119 C120 C121 178.2(8) . . . . ?
C119 C120 C121 C122 -2.3(13) . . . . ?
C120 C121 C122 C123 2.0(13) . . . . ?
C121 C122 C123 C118 -1.8(11) . . . . ?
C121 C122 C123 C127 -179.4(7) . . . . ?
C119 C118 C123 C122 1.9(9) . . . . ?
N22 C118 C123 C122 179.2(6) . . . . ?
C119 C118 C123 C127 179.4(6) . . . . ?
N22 C118 C123 C127 -3.3(9) . . . . ?
C118 C119 C124 C125 -123.1(8) . . . . ?
C120 C119 C124 C125 61.3(11) . . . . ?
C118 C119 C124 C126 121.9(8) . . . . ?
C120 C119 C124 C126 -53.8(10) . . . . ?
C122 C123 C127 C128 -61.1(9) . . . . ?
C118 C123 C127 C128 121.5(8) . . . . ?
C122 C123 C127 C129 64.9(9) . . . . ?
C118 C123 C127 C129 -112.6(8) . . . . ?
Sm2 N23 C130 C135 -27.9(13) . . . . ?
Sm2 N23 C130 C131 150.4(7) . . . . ?
C135 C130 C131 C132 9.4(9) . . . . ?
N23 C130 C131 C132 -168.9(5) . . . . ?
C135 C130 C131 C136 -169.3(6) . . . . ?
N23 C130 C131 C136 12.4(9) . . . . ?
C130 C131 C132 C133 -2.1(10) . . . . ?
C136 C131 C132 C133 176.7(6) . . . . ?
C131 C132 C133 C134 -4.0(10) . . . . ?
C131 C132 C133 C140 177.9(6) . . . . ?
C132 C133 C134 C135 2.8(10) . . . . ?
C140 C133 C134 C135 -179.0(6) . . . . ?
C133 C134 C135 C130 4.5(10) . . . . ?
C133 C134 C135 C144 -173.8(6) . . . . ?
N23 C130 C135 C134 167.8(5) . . . . ?
C131 C130 C135 C134 -10.5(9) . . . . ?
N23 C130 C135 C144 -14.0(9) . . . . ?
C131 C130 C135 C144 167.6(6) . . . . ?
C132 C131 C136 C138 109.7(7) . . . . ?
C130 C131 C136 C138 -71.5(8) . . . . ?
C132 C131 C136 C137 -125.5(6) . . . . ?
C130 C131 C136 C137 53.3(8) . . . . ?
C132 C131 C136 C139 -8.0(9) . . . . ?
C130 C131 C136 C139 170.7(6) . . . . ?
C132 C133 C140 C141 -115.4(8) . . . . ?
C134 C133 C140 C141 66.6(9) . . . . ?
C132 C133 C140 C142 5.7(10) . . . . ?
C134 C133 C140 C142 -172.3(7) . . . . ?
C132 C133 C140 C143 123.5(7) . . . . ?
C134 C133 C140 C143 -54.5(8) . . . . ?
C134 C135 C144 C147 130.0(6) . . . . ?
C130 C135 C144 C147 -48.2(9) . . . . ?
C134 C135 C144 C145 -106.8(7) . . . . ?
C130 C135 C144 C145 75.0(8) . . . . ?
C134 C135 C144 C146 12.5(9) . . . . ?
C130 C135 C144 C146 -165.7(7) . . . . ?
Sm2 N24 C148 C153 59.0(7) . . . . ?
Sm2 N24 C148 C149 -118.0(5) . . . . ?
N24 C148 C149 C150 160.0(5) . . . . ?
C153 C148 C149 C150 -17.0(7) . . . . ?
N24 C148 C149 C154 -20.8(8) . . . . ?
C153 C148 C149 C154 162.2(5) . . . . ?
C148 C149 C150 C151 4.5(8) . . . . ?
C154 C149 C150 C151 -174.7(5) . . . . ?
C149 C150 C151 C152 7.6(8) . . . . ?
C149 C150 C151 C158 -174.1(5) . . . . ?
C150 C151 C152 C153 -7.1(8) . . . . ?
C158 C151 C152 C153 174.8(5) . . . . ?
C151 C152 C153 C148 -5.8(8) . . . . ?
C151 C152 C153 C162 167.5(5) . . . . ?
N24 C148 C153 C152 -159.5(5) . . . . ?
C149 C148 C153 C152 17.7(7) . . . . ?
N24 C148 C153 C162 27.3(8) . . . . ?
C149 C148 C153 C162 -155.5(5) . . . . ?
C150 C149 C154 C157 12.0(8) . . . . ?
C148 C149 C154 C157 -167.2(6) . . . . ?
C150 C149 C154 C156 129.3(5) . . . . ?
C148 C149 C154 C156 -49.9(7) . . . . ?
C150 C149 C154 C155 -107.5(6) . . . . ?
C148 C149 C154 C155 73.3(7) . . . . ?
C152 C151 C158 C60B -101.6(11) . . . . ?
C150 C151 C158 C60B 80.3(11) . . . . ?
C152 C151 C158 C159 -11.2(11) . . . . ?
C150 C151 C158 C159 170.8(9) . . . . ?
C152 C151 C158 C161 124.5(7) . . . . ?
C150 C151 C158 C161 -53.5(8) . . . . ?
C152 C151 C158 C59A 16.1(10) . . . . ?
C150 C151 C158 C59A -162.0(8) . . . . ?
C152 C151 C158 C160 -129.7(8) . . . . ?
C150 C151 C158 C160 52.2(8) . . . . ?
C152 C153 C162 C163 122.8(6) . . . . ?
C148 C153 C162 C163 -64.0(7) . . . . ?
C152 C153 C162 C165 -116.2(6) . . . . ?
C148 C153 C162 C165 57.0(7) . . . . ?
C152 C153 C162 C164 1.5(7) . . . . ?
C148 C153 C162 C164 174.7(5) . . . . ?
C201 C202 C203 C204 178(4) . . . . ?
C202 C203 C204 C205 165(2) . . . . ?
C206 C207 C208 C207 -8(4) . . . 3_666 ?
C208 C207 C208 C207 -0.008(2) 3_666 . . 3_666 ?
C206 C207 C208 C208 -8(4) . . . 3_666 ?
