#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:06:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179231 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/51/4315177.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_4315177
loop_
_publ_author_name
'Igor L. Fedushkin'
'Olga V. Maslova'
'Markus Hummert'
'Herbert Schumann'
_publ_section_title
;
 One- and Two-Electron-Transfer Reactions of (dpp-Bian)Sm(dme)3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2901
_journal_page_last               2910
_journal_paper_doi               10.1021/ic902439x
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C94 H128 I2 N4 O4 Sm2'
_chemical_formula_weight         1932.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.302(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.136(5)
_cell_length_b                   16.036(5)
_cell_length_c                   18.866(5)
_cell_measurement_reflns_used    10358
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.8568
_cell_measurement_theta_min      2.9573
_cell_volume                     4607(2)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
        (compiled Apr 13 2006,12:24:59)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
        (compiled Apr 13 2006,12:24:59)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
        (compiled Apr 13 2006,12:24:59)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 - J. Appl. Cryst. (1999) 32, 115-119'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 16.3031
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S Sapphire'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27964
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.981
_exptl_absorpt_correction_T_max  0.7689
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         10269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0235P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                6126
_reflns_number_total             10269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902439x_si_005.cif
_cod_data_source_block           xmh208
_cod_database_code               4315177
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.95044(19) 0.9541(2) 0.2493(2) 0.0236(8) Uani 1 1 d . . .
C2 C 0.88692(19) 1.0210(2) 0.23660(19) 0.0227(8) Uani 1 1 d . . .
C3 C 0.86240(19) 1.0294(2) 0.3047(2) 0.0269(8) Uani 1 1 d . . .
C4 C 0.91060(19) 0.9682(2) 0.3560(2) 0.0246(8) Uani 1 1 d . . .
C5 C 0.96555(19) 0.92136(19) 0.3250(2) 0.0243(8) Uani 1 1 d . . .
C6 C 1.01694(19) 0.8596(2) 0.36976(19) 0.0266(8) Uani 1 1 d . . .
H6 H 1.0544 0.8277 0.3524 0.032 Uiso 1 1 calc R . .
C7 C 1.0117(2) 0.8456(2) 0.4424(2) 0.0343(9) Uani 1 1 d . . .
H7 H 1.0466 0.8042 0.4723 0.041 Uiso 1 1 calc R . .
C8 C 0.9570(2) 0.8908(2) 0.4704(2) 0.0368(9) Uani 1 1 d . . .
H8 H 0.9548 0.8792 0.5181 0.044 Uiso 1 1 calc R . .
C9 C 0.9045(2) 0.9543(2) 0.4270(2) 0.0322(9) Uani 1 1 d . . .
C10 C 0.8450(2) 1.0067(2) 0.4472(2) 0.0403(10) Uani 1 1 d . . .
H10 H 0.8372 1.0002 0.4936 0.048 Uiso 1 1 calc R . .
C11 C 0.7991(2) 1.0667(2) 0.3987(2) 0.0416(10) Uani 1 1 d . . .
H11 H 0.7611 1.1005 0.4137 0.050 Uiso 1 1 calc R . .
C12 C 0.8060(2) 1.0802(2) 0.3274(2) 0.0366(9) Uani 1 1 d . . .
H12 H 0.7737 1.1220 0.2962 0.044 Uiso 1 1 calc R . .
C13 C 0.8206(2) 1.1439(2) 0.1765(2) 0.0286(9) Uani 1 1 d . . .
C14 C 0.7295(2) 1.1531(2) 0.1418(2) 0.0388(10) Uani 1 1 d . . .
C15 C 0.6934(3) 1.2311(3) 0.1467(2) 0.0536(12) Uani 1 1 d . . .
H15 H 0.6332 1.2387 0.1245 0.064 Uiso 1 1 calc R . .
C16 C 0.7435(3) 1.2964(3) 0.1832(3) 0.0592(13) Uani 1 1 d . . .
H16 H 0.7176 1.3476 0.1858 0.071 Uiso 1 1 calc R . .
C17 C 0.8315(3) 1.2864(2) 0.2158(2) 0.0513(11) Uani 1 1 d . . .
H17 H 0.8654 1.3314 0.2402 0.062 Uiso 1 1 calc R . .
C18 C 0.8722(2) 1.2105(2) 0.2134(2) 0.0370(10) Uani 1 1 d . . .
C19 C 0.9714(2) 1.2042(2) 0.2524(3) 0.0464(11) Uani 1 1 d . . .
H19 H 0.9887 1.1466 0.2470 0.056 Uiso 1 1 calc R . .
C20 C 1.0215(3) 1.2611(3) 0.2151(3) 0.0629(13) Uani 1 1 d . . .
H20A H 1.0096 1.3183 0.2231 0.094 Uiso 1 1 calc R . .
H20B H 1.0029 1.2498 0.1622 0.094 Uiso 1 1 calc R . .
H20C H 1.0834 1.2507 0.2367 0.094 Uiso 1 1 calc R . .
C21 C 0.9967(3) 1.2226(3) 0.3360(3) 0.0664(14) Uani 1 1 d . . .
H21A H 1.0584 1.2126 0.3598 0.100 Uiso 1 1 calc R . .
H21B H 0.9639 1.1869 0.3579 0.100 Uiso 1 1 calc R . .
H21C H 0.9838 1.2798 0.3432 0.100 Uiso 1 1 calc R . .
C22 C 0.6702(2) 1.0810(3) 0.1032(2) 0.0474(11) Uani 1 1 d . . .
H22 H 0.7075 1.0396 0.0902 0.057 Uiso 1 1 calc R . .
C23 C 0.5984(2) 1.1064(3) 0.0294(3) 0.0785(16) Uani 1 1 d . . .
H23A H 0.5658 1.0580 0.0061 0.118 Uiso 1 1 calc R . .
H23B H 0.6253 1.1312 -0.0040 0.118 Uiso 1 1 calc R . .
H23C H 0.5594 1.1460 0.0401 0.118 Uiso 1 1 calc R . .
C24 C 0.6290(3) 1.0383(3) 0.1556(3) 0.0685(14) Uani 1 1 d . . .
H24A H 0.6744 1.0150 0.1976 0.103 Uiso 1 1 calc R . .
H24B H 0.5906 0.9946 0.1289 0.103 Uiso 1 1 calc R . .
H24C H 0.5960 1.0784 0.1731 0.103 Uiso 1 1 calc R . .
C25 C 1.06496(19) 0.8841(2) 0.22363(18) 0.0228(8) Uani 1 1 d . . .
C26 C 1.0612(2) 0.7982(2) 0.2087(2) 0.0311(9) Uani 1 1 d . . .
C27 C 1.1367(2) 0.7514(2) 0.2421(2) 0.0409(10) Uani 1 1 d . . .
H27 H 1.1352 0.6943 0.2336 0.049 Uiso 1 1 calc R . .
C28 C 1.2125(2) 0.7868(2) 0.2867(2) 0.0423(10) Uani 1 1 d . . .
H28 H 1.2611 0.7535 0.3101 0.051 Uiso 1 1 calc R . .
C29 C 1.2178(2) 0.8719(2) 0.2974(2) 0.0375(10) Uani 1 1 d . . .
H29 H 1.2708 0.8957 0.3262 0.045 Uiso 1 1 calc R . .
C30 C 1.1450(2) 0.9227(2) 0.26597(19) 0.0253(8) Uani 1 1 d . . .
C31 C 1.1533(2) 1.0167(2) 0.27780(19) 0.0284(8) Uani 1 1 d . . .
H31 H 1.1006 1.0425 0.2427 0.034 Uiso 1 1 calc R . .
C32 C 1.2332(2) 1.0527(2) 0.2618(2) 0.0461(11) Uani 1 1 d . . .
H32A H 1.2327 1.1123 0.2656 0.069 Uiso 1 1 calc R . .
H32B H 1.2310 1.0371 0.2120 0.069 Uiso 1 1 calc R . .
H32C H 1.2859 1.0311 0.2977 0.069 Uiso 1 1 calc R . .
C33 C 1.1572(2) 1.0399(2) 0.3574(2) 0.0466(11) Uani 1 1 d . . .
H33A H 1.1019 1.0275 0.3637 0.070 Uiso 1 1 calc R . .
H33B H 1.1693 1.0984 0.3654 0.070 Uiso 1 1 calc R . .
H33C H 1.2028 1.0085 0.3930 0.070 Uiso 1 1 calc R . .
C34 C 0.9768(2) 0.7557(2) 0.1610(2) 0.0359(9) Uani 1 1 d . . .
H34 H 0.9360 0.7994 0.1341 0.043 Uiso 1 1 calc R . .
C35 C 0.9908(3) 0.6972(2) 0.1031(3) 0.0585(12) Uani 1 1 d . . .
H35A H 1.0145 0.7276 0.0705 0.088 Uiso 1 1 calc R . .
H35B H 0.9356 0.6728 0.0742 0.088 Uiso 1 1 calc R . .
H35C H 1.0310 0.6539 0.1280 0.088 Uiso 1 1 calc R . .
C36 C 0.9341(3) 0.7095(3) 0.2106(3) 0.0693(14) Uani 1 1 d . . .
H36A H 0.9748 0.6696 0.2411 0.104 Uiso 1 1 calc R . .
H36B H 0.8825 0.6812 0.1796 0.104 Uiso 1 1 calc R . .
H36C H 0.9182 0.7487 0.2423 0.104 Uiso 1 1 calc R . .
C37 C 0.7242(2) 0.8474(2) 0.0203(2) 0.0436(11) Uani 1 1 d . . .
C38 C 0.6917(3) 0.8289(3) 0.0853(3) 0.098(2) Uani 1 1 d . . .
H38A H 0.7399 0.8103 0.1277 0.146 Uiso 1 1 calc R . .
H38B H 0.6477 0.7860 0.0709 0.146 Uiso 1 1 calc R . .
H38C H 0.6669 0.8785 0.0985 0.146 Uiso 1 1 calc R . .
C39 C 0.7595(2) 0.7682(2) -0.0023(2) 0.0550(12) Uani 1 1 d . . .
H39A H 0.7831 0.7802 -0.0417 0.083 Uiso 1 1 calc R . .
H39B H 0.7128 0.7282 -0.0198 0.083 Uiso 1 1 calc R . .
H39C H 0.8049 0.7458 0.0403 0.083 Uiso 1 1 calc R . .
C40 C 0.6529(3) 0.8831(3) -0.0474(3) 0.0916(19) Uani 1 1 d . . .
H40A H 0.6273 0.9311 -0.0324 0.137 Uiso 1 1 calc R . .
H40B H 0.6084 0.8418 -0.0677 0.137 Uiso 1 1 calc R . .
H40C H 0.6781 0.8990 -0.0850 0.137 Uiso 1 1 calc R . .
N1 N 0.98654(15) 0.93445(15) 0.19719(15) 0.0218(6) Uani 1 1 d . . .
N2 N 0.86208(15) 1.06480(16) 0.17315(16) 0.0264(7) Uani 1 1 d . . .
O1 O 0.79257(14) 0.90818(14) 0.04493(13) 0.0365(6) Uani 1 1 d . . .
I1 I 0.941582(14) 0.899404(14) -0.062225(14) 0.03469(7) Uani 1 1 d . . .
Sm1 Sm 0.896724(11) 0.989055(11) 0.073878(10) 0.02463(6) Uani 1 1 d . . .
O2 O 0.81650(15) 1.10260(16) -0.00583(15) 0.0434(7) Uani 1 1 d . . .
C44 C 0.8283(3) 1.1932(2) 0.0005(3) 0.0568(12) Uani 1 1 d . . .
H44A H 0.8880 1.2081 0.0047 0.068 Uiso 1 1 calc R . .
H44B H 0.8162 1.2138 0.0444 0.068 Uiso 1 1 calc R . .
C41 C 0.7694(3) 1.0832(3) -0.0837(3) 0.0847(16) Uani 1 1 d . . .
H41A H 0.8099 1.0634 -0.1081 0.102 Uiso 1 1 calc R . .
H41B H 0.7266 1.0396 -0.0868 0.102 Uiso 1 1 calc R . .
C42 C 0.7257(4) 1.1575(4) -0.1205(3) 0.102(2) Uani 1 1 d . . .
H42A H 0.6631 1.1539 -0.1291 0.123 Uiso 1 1 calc R . .
H42B H 0.7347 1.1647 -0.1684 0.123 Uiso 1 1 calc R . .
C43 C 0.7650(4) 1.2291(4) -0.0692(4) 0.106(2) Uani 1 1 d . . .
H43A H 0.7950 1.2667 -0.0929 0.127 Uiso 1 1 calc R . .
H43B H 0.7195 1.2600 -0.0575 0.127 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N1 C1 C2 120.7(3) . . ?
N1 C1 C5 131.3(3) . . ?
C2 C1 C5 108.0(3) . . ?
N2 C2 C1 121.8(3) . . ?
N2 C2 C3 130.5(3) . . ?
C1 C2 C3 107.7(3) . . ?
C12 C3 C4 117.6(3) . . ?
C12 C3 C2 135.8(3) . . ?
C4 C3 C2 106.7(3) . . ?
C9 C4 C3 124.7(3) . . ?
C9 C4 C5 124.1(3) . . ?
C3 C4 C5 111.1(3) . . ?
C6 C5 C4 117.0(3) . . ?
C6 C5 C1 136.4(3) . . ?
C4 C5 C1 106.5(3) . . ?
C5 C6 C7 119.2(3) . . ?
C8 C7 C6 122.5(3) . . ?
C7 C8 C9 119.9(3) . . ?
C4 C9 C8 117.2(3) . . ?
C4 C9 C10 115.7(3) . . ?
C8 C9 C10 127.2(3) . . ?
C11 C10 C9 120.1(3) . . ?
C10 C11 C12 123.7(3) . . ?
C3 C12 C11 118.3(3) . . ?
C18 C13 C14 120.9(3) . . ?
C18 C13 N2 119.1(3) . . ?
C14 C13 N2 120.0(3) . . ?
C15 C14 C13 117.3(4) . . ?
C15 C14 C22 120.1(3) . . ?
C13 C14 C22 122.6(3) . . ?
C16 C15 C14 122.1(4) . . ?
C17 C16 C15 119.7(4) . . ?
C16 C17 C18 121.6(4) . . ?
C17 C18 C13 118.5(3) . . ?
C17 C18 C19 118.2(4) . . ?
C13 C18 C19 123.2(3) . . ?
C21 C19 C18 111.4(3) . . ?
C21 C19 C20 111.0(3) . . ?
C18 C19 C20 111.5(3) . . ?
C14 C22 C24 111.8(3) . . ?
C14 C22 C23 113.4(3) . . ?
C24 C22 C23 110.2(3) . . ?
C26 C25 C30 120.9(3) . . ?
C26 C25 N1 120.3(3) . . ?
C30 C25 N1 118.8(3) . . ?
C27 C26 C25 117.7(3) . . ?
C27 C26 C34 120.3(3) . . ?
C25 C26 C34 122.0(3) . . ?
C28 C27 C26 122.0(3) . . ?
C27 C28 C29 120.2(3) . . ?
C28 C29 C30 121.1(3) . . ?
C29 C30 C25 117.9(3) . . ?
C29 C30 C31 119.8(3) . . ?
C25 C30 C31 122.3(3) . . ?
C30 C31 C33 111.0(3) . . ?
C30 C31 C32 112.5(3) . . ?
C33 C31 C32 109.8(3) . . ?
C35 C34 C26 112.8(3) . . ?
C35 C34 C36 110.3(3) . . ?
C26 C34 C36 110.6(3) . . ?
O1 C37 C39 110.1(3) . . ?
O1 C37 C38 107.9(3) . . ?
C39 C37 C38 109.1(4) . . ?
O1 C37 C40 107.7(3) . . ?
C39 C37 C40 109.3(4) . . ?
C38 C37 C40 112.7(4) . . ?
C1 N1 C25 115.0(3) . . ?
C1 N1 Sm1 110.4(2) . . ?
C25 N1 Sm1 134.51(19) . . ?
C2 N2 C13 115.5(3) . . ?
C2 N2 Sm1 110.5(2) . . ?
C13 N2 Sm1 134.1(2) . . ?
C37 O1 Sm1 174.3(2) . . ?
Sm1 I1 Sm1 101.896(16) . 3_775 ?
O1 Sm1 O2 94.97(9) . . ?
O1 Sm1 N2 98.25(8) . . ?
O2 Sm1 N2 83.83(9) . . ?
O1 Sm1 N1 101.64(9) . . ?
O2 Sm1 N1 150.97(8) . . ?
N2 Sm1 N1 70.43(9) . . ?
O1 Sm1 I1 83.44(6) . . ?
O2 Sm1 I1 93.15(6) . . ?
N2 Sm1 I1 176.64(6) . . ?
N1 Sm1 I1 112.14(6) . . ?
O1 Sm1 I1 160.42(6) . 3_775 ?
O2 Sm1 I1 79.69(6) . 3_775 ?
N2 Sm1 I1 99.86(6) . 3_775 ?
N1 Sm1 I1 91.42(6) . 3_775 ?
I1 Sm1 I1 78.104(16) . 3_775 ?
C41 O2 C44 107.8(3) . . ?
C41 O2 Sm1 117.3(2) . . ?
C44 O2 Sm1 131.4(2) . . ?
O2 C44 C43 106.2(4) . . ?
C42 C41 O2 108.6(4) . . ?
C41 C42 C43 106.7(4) . . ?
C44 C43 C42 107.1(4) . . ?
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
C1 N1 1.336(4) . ?
C1 C2 1.447(4) . ?
C1 C5 1.464(5) . ?
C2 N2 1.330(4) . ?
C2 C3 1.471(4) . ?
C3 C12 1.389(4) . ?
C3 C4 1.417(4) . ?
C4 C9 1.393(5) . ?
C4 C5 1.426(4) . ?
C5 C6 1.385(4) . ?
C6 C7 1.419(5) . ?
C7 C8 1.375(4) . ?
C8 C9 1.403(5) . ?
C9 C10 1.420(5) . ?
C10 C11 1.365(5) . ?
C11 C12 1.401(5) . ?
C13 C18 1.392(5) . ?
C13 C14 1.405(4) . ?
C13 N2 1.445(4) . ?
C14 C15 1.396(5) . ?
C14 C22 1.523(5) . ?
C15 C16 1.364(5) . ?
C16 C17 1.357(5) . ?
C17 C18 1.390(5) . ?
C18 C19 1.528(5) . ?
C19 C21 1.523(6) . ?
C19 C20 1.535(5) . ?
C22 C24 1.524(5) . ?
C22 C23 1.543(5) . ?
C25 C26 1.402(4) . ?
C25 C30 1.417(4) . ?
C25 N1 1.444(4) . ?
C26 C27 1.392(4) . ?
C26 C34 1.522(5) . ?
C27 C28 1.359(5) . ?
C28 C29 1.378(5) . ?
C29 C30 1.391(4) . ?
C30 C31 1.522(4) . ?
C31 C33 1.527(5) . ?
C31 C32 1.531(4) . ?
C34 C35 1.513(5) . ?
C34 C36 1.525(5) . ?
C37 O1 1.430(4) . ?
C37 C39 1.509(5) . ?
C37 C38 1.513(5) . ?
C37 C40 1.521(6) . ?
N1 Sm1 2.460(3) . ?
N2 Sm1 2.447(3) . ?
O1 Sm1 2.049(2) . ?
I1 Sm1 3.2269(7) . ?
I1 Sm1 3.2302(8) 3_775 ?
Sm1 O2 2.442(2) . ?
Sm1 I1 3.2302(8) 3_775 ?
O2 C41 1.448(5) . ?
O2 C44 1.465(4) . ?
C44 C43 1.487(6) . ?
C41 C42 1.440(6) . ?
C42 C43 1.500(7) . ?
